CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103336_p0_t0 (3442)

Formula C₄₃H₆₇N₁₃O₁₀

MW 926.08

InChIKey RYJPZECSZIWUTK-FPXFWFTCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 66

Number_Rings 3

Number_Bonds 135

Rotat_Bonds 35

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 23

HB_Donor 12

HB_Acceptor 11

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -3.38

logP 1.9547

PSA 357.55

MR 245.275

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -423.61198

PM7_Total_Energy_ev -11563.05122

PM7_Electronic_Energy_ev -157811.07587

PM7_Dipole_Debye 8.28307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev 0.25

PM7_COSMO_Area_square_ang 827.99

PM7_COSMO_Volue_cubic_ang 1164.3

PM7_Electron_Affinity_ev -0.25

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 9.082

PM7_Global_Hardness_ev 4.541

PM7_Global_Softness_ev 0.22021581149526537

PM7_Chemical_Potential_ev -4.291

PM7_Electronigativity_ev 4.291

PM7_Back_Donation_Energy_ev -1.13525

PM7_Electrophilicity_ev 2.0273817441092272

OPENEYE_Name (2~{S},3~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-guanidino-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1~{H}-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoic acid

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)O)C(C)CC)Cc3c[nH]cn3)C)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)CNC)O

Canonical_SMILES CNCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@H](CC)C)C(=O)O)Cc1c[nH]cn1)C)Cc1ccc(cc1)O)C(C)C)CCCN=C(N)N

InChI 1/C43H67N13O10/c1-7-24(4)35(42(65)66)55-39(62)32-11-9-17-56(32)41(64)31(19-27-20-47-22-49-27)53-36(59)25(5)50-38(61)30(18-26-12-14-28(57)15-13-26)52-40(63)34(23(2)3)54-37(60)29(51-33(58)21-46-6)10-8-16-48-43(44)45/h12-15,20,22-25,29-32,34-35,46,57H,7-11,16-19,21H2,1-6H3,(H,47,49)(H,50,61)(H,51,58)(H,52,63)(H,53,59)(H,54,60)(H,55,62)(H,65,66)(H4,44,45,48)/f/h47,50-55,65H,44-45H2

InChI_3D 1S/C43H67N13O10/c1-7-24(4)35(42(65)66)55-39(62)32-11-9-17-56(32)41(64)31(19-27-20-47-22-49-27)53-36(59)25(5)50-38(61)30(18-26-12-14-28(57)15-13-26)52-40(63)34(23(2)3)54-37(60)29(51-33(58)21-46-6)10-8-16-48-43(44)45/h12-15,20,22-25,29-32,34-35,46,57H,7-11,16-19,21H2,1-6H3,(H,47,49)(H,50,61)(H,51,58)(H,52,63)(H,53,59)(H,54,60)(H,55,62)(H,65,66)(H4,44,45,48)/t24-,25-,29-,30-,31-,32-,34-,35-/m0/s1

AuxInfo 1/1/N:23,25,26,27,24,28,32,33,19,34,20,1,2,3,4,35,21,29,30,5,31,6,42,43,37,7,9,8,39,38,36,22,12,40,41,13,15,14,10,16,11,17,18,48,49,56,46,45,44,53,52,54,51,55,50,47,65,59,60,62,61,57,63,58,64,66/E:(2,3)(12,13)(14,15)(44,45)(65,66)/F:23,25,26,27,24,28,32,33,19,34,20,1,2,3,4,35,21,29,30,5,31,6,42,43,37,7,9,8,39,38,36,22,12,40,41,13,15,14,10,16,11,17,18,48,49,56,46,45,44,53,52,54,51,55,50,47,65,59,60,62,61,57,63,58,66,64/E:(2,3)(12,13)(14,15)(44,45)/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;;;;;;;;;s19;s19;s10s20;;;;;;;s7;s9;s12;s23;;s33;s33;s11s30;s13s24;s14s29;s15s34;s16;s17;s25s26s40;s27s32s41;d6s9;d18s35;s5s6;s11s21s22;s18;s18;s10s41;s13s36;s12s39;s14s37;s16s38;s15s40;s28s31;d10;d11;d12;d13;d14;d15;d16;d17;s8;s17;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s46;s48;s48;s49;s49;s50;s51;s52;s53;s54;s55;s56;s65;s66;/rC:-2.9604,-1.1929,0;-4.3627,-.1712,0;-2.3685,-.3805,0;-3.7708,.6412,0;;1.6196,0,0;-3.9545,-1.0842,0;-2.7707,.5407,0;.3065,-.9519,0;3.2173,-3.5397,0;1.3341,-2.9379,0;-10.4627,-4.5282,0;-1.0574,-3.0514,0;-3.3685,-3.6763,0;-8.0712,-4.4147,0;-5.76,-3.7898,0;4.5166,-5.5507,0;-8.3266,.1018,0;4.1391,-1.143,0;4.5466,-2.0578,0;3.1449,-1.2503,0;3.8041,-2.73,0;7.6038,-4.8658,0;-.838,-4.4485,0;-6.1295,-5.9951,0;-4.7324,-5.7758,0;5.7178,-3.6646,0;-12.6348,-6.0389,0;-4.985,-2.4986,0;-.2824,-1.7601,0;-11.0515,-5.3365,0;6.6092,-4.7626,0;-9.0988,-2.4288,0;-9.6877,-3.237,0;-8.51,-1.6205,0;.5259,-2.349,0;-1.6462,-3.8596,0;-4.1768,-3.0874,0;-8.8794,-3.8259,0;-6.3489,-4.5981,0;4.6198,-4.556,0;-5.5406,-5.1869,0;5.6145,-4.6593,0;1.3079,-.9519,0;-7.9211,-.8123,0;.8072,.5907,0;2.9338,-2.2282,0;-9.321,.2076,0;-7.7378,.91,0;3.6252,-4.4528,0;-.063,-3.1572,0;-9.4683,-4.6341,0;-2.4545,-3.2708,0;-4.7656,-3.8957,0;-7.1571,-4.0092,0;-11.6404,-6.1447,0;2.2226,-3.4365,0;1.2283,-3.9322,0;-10.8682,-3.6142,0;-1.4629,-2.1373,0;-3.4744,-4.6707,0;-8.177,-5.4091,0;-6.1655,-2.8757,0;5.3263,-6.1374,0;-2.1818,1.349,0;3.6035,-5.9586,0;-2.7583,-1.6502,0;-4.86,-.119,0;-1.8715,-.4348,0;-3.9749,1.0977,0;-.4756,.1543,0;2.0953,.1539,0;4.6144,-.988,0;4.0342,-.6541,0;4.8412,-2.4618,0;4.9794,-1.8074,0;3.1445,-.7503,0;2.6477,-1.1975,0;4.1763,-3.0638,0;7.5522,-5.3632,0;7.6554,-4.3685,0;8.1011,-4.9175,0;-1.1324,-4.8526,0;-.5436,-4.0444,0;-.4339,-4.7429,0;-6.5336,-5.7007,0;-5.7254,-6.2896,0;-6.4239,-6.3993,0;-5.0268,-6.1799,0;-4.438,-5.3716,0;-4.3283,-6.0702,0;5.2204,-3.613,0;6.2151,-3.7163,0;5.7694,-3.1673,0;-12.6877,-6.5361,0;-12.5819,-5.5417,0;-13.132,-5.9859,0;-5.2794,-2.9027,0;-5.3891,-2.2041,0;-.5768,-2.1643,0;-.6865,-1.4657,0;-10.6474,-5.6309,0;-11.4557,-5.0421,0;6.5575,-5.2599,0;6.6608,-4.2652,0;-9.5029,-2.1343,0;-8.6947,-2.7232,0;-10.0918,-2.9426,0;-9.9821,-3.6411,0;-8.9141,-1.3261,0;-8.1058,-1.915,0;.8203,-1.9449,0;-1.9407,-4.2637,0;-3.8823,-2.6833,0;-8.585,-3.4217,0;-6.6433,-5.0022,0;4.6715,-4.0587,0;-5.2462,-4.7828,0;5.5629,-5.1566,0;.8064,1.0907,0;-9.6154,-.1965,0;-9.5238,.6647,0;-7.9405,1.3671,0;-7.2406,.8571,0;3.3318,-4.8576,0;.1398,-3.6143,0;-9.2655,-5.0911,0;-2.4015,-2.7736,0;-4.5629,-4.3527,0;-7.1042,-3.512,0;-11.4376,-6.6018,0;-1.6846,1.296,0;3.5519,-6.4559,0;

Duplicates CHEMBL103336_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103336_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103336_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103336_p0_t0.sdf

Formula	C₄₃H₆₇N₁₃O₁₀
MW	926.08
InChIKey	RYJPZECSZIWUTK-FPXFWFTCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	66
Number_Rings	3
Number_Bonds	135
Rotat_Bonds	35
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	23
HB_Donor	12
HB_Acceptor	11
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-3.38
logP	1.9547
PSA	357.55
MR	245.275
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-423.61198
PM7_Total_Energy_ev	-11563.05122
PM7_Electronic_Energy_ev	-157811.07587
PM7_Dipole_Debye	8.28307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	0.25
PM7_COSMO_Area_square_ang	827.99
PM7_COSMO_Volue_cubic_ang	1164.3
PM7_Electron_Affinity_ev	-0.25
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	9.082
PM7_Global_Hardness_ev	4.541
PM7_Global_Softness_ev	0.22021581149526537
PM7_Chemical_Potential_ev	-4.291
PM7_Electronigativity_ev	4.291
PM7_Back_Donation_Energy_ev	-1.13525
PM7_Electrophilicity_ev	2.0273817441092272
OPENEYE_Name	(2~{S},3~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-guanidino-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1~{H}-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoic acid
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)O)C(C)CC)Cc3c[nH]cn3)C)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)CNC)O
Canonical_SMILES	CNCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@H](CC)C)C(=O)O)Cc1c[nH]cn1)C)Cc1ccc(cc1)O)C(C)C)CCCN=C(N)N
InChI	1/C43H67N13O10/c1-7-24(4)35(42(65)66)55-39(62)32-11-9-17-56(32)41(64)31(19-27-20-47-22-49-27)53-36(59)25(5)50-38(61)30(18-26-12-14-28(57)15-13-26)52-40(63)34(23(2)3)54-37(60)29(51-33(58)21-46-6)10-8-16-48-43(44)45/h12-15,20,22-25,29-32,34-35,46,57H,7-11,16-19,21H2,1-6H3,(H,47,49)(H,50,61)(H,51,58)(H,52,63)(H,53,59)(H,54,60)(H,55,62)(H,65,66)(H4,44,45,48)/f/h47,50-55,65H,44-45H2
InChI_3D	1S/C43H67N13O10/c1-7-24(4)35(42(65)66)55-39(62)32-11-9-17-56(32)41(64)31(19-27-20-47-22-49-27)53-36(59)25(5)50-38(61)30(18-26-12-14-28(57)15-13-26)52-40(63)34(23(2)3)54-37(60)29(51-33(58)21-46-6)10-8-16-48-43(44)45/h12-15,20,22-25,29-32,34-35,46,57H,7-11,16-19,21H2,1-6H3,(H,47,49)(H,50,61)(H,51,58)(H,52,63)(H,53,59)(H,54,60)(H,55,62)(H,65,66)(H4,44,45,48)/t24-,25-,29-,30-,31-,32-,34-,35-/m0/s1
AuxInfo	1/1/N:23,25,26,27,24,28,32,33,19,34,20,1,2,3,4,35,21,29,30,5,31,6,42,43,37,7,9,8,39,38,36,22,12,40,41,13,15,14,10,16,11,17,18,48,49,56,46,45,44,53,52,54,51,55,50,47,65,59,60,62,61,57,63,58,64,66/E:(2,3)(12,13)(14,15)(44,45)(65,66)/F:23,25,26,27,24,28,32,33,19,34,20,1,2,3,4,35,21,29,30,5,31,6,42,43,37,7,9,8,39,38,36,22,12,40,41,13,15,14,10,16,11,17,18,48,49,56,46,45,44,53,52,54,51,55,50,47,65,59,60,62,61,57,63,58,66,64/E:(2,3)(12,13)(14,15)(44,45)/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;;;;;;;;;s19;s19;s10s20;;;;;;;s7;s9;s12;s23;;s33;s33;s11s30;s13s24;s14s29;s15s34;s16;s17;s25s26s40;s27s32s41;d6s9;d18s35;s5s6;s11s21s22;s18;s18;s10s41;s13s36;s12s39;s14s37;s16s38;s15s40;s28s31;d10;d11;d12;d13;d14;d15;d16;d17;s8;s17;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s46;s48;s48;s49;s49;s50;s51;s52;s53;s54;s55;s56;s65;s66;/rC:-2.9604,-1.1929,0;-4.3627,-.1712,0;-2.3685,-.3805,0;-3.7708,.6412,0;;1.6196,0,0;-3.9545,-1.0842,0;-2.7707,.5407,0;.3065,-.9519,0;3.2173,-3.5397,0;1.3341,-2.9379,0;-10.4627,-4.5282,0;-1.0574,-3.0514,0;-3.3685,-3.6763,0;-8.0712,-4.4147,0;-5.76,-3.7898,0;4.5166,-5.5507,0;-8.3266,.1018,0;4.1391,-1.143,0;4.5466,-2.0578,0;3.1449,-1.2503,0;3.8041,-2.73,0;7.6038,-4.8658,0;-.838,-4.4485,0;-6.1295,-5.9951,0;-4.7324,-5.7758,0;5.7178,-3.6646,0;-12.6348,-6.0389,0;-4.985,-2.4986,0;-.2824,-1.7601,0;-11.0515,-5.3365,0;6.6092,-4.7626,0;-9.0988,-2.4288,0;-9.6877,-3.237,0;-8.51,-1.6205,0;.5259,-2.349,0;-1.6462,-3.8596,0;-4.1768,-3.0874,0;-8.8794,-3.8259,0;-6.3489,-4.5981,0;4.6198,-4.556,0;-5.5406,-5.1869,0;5.6145,-4.6593,0;1.3079,-.9519,0;-7.9211,-.8123,0;.8072,.5907,0;2.9338,-2.2282,0;-9.321,.2076,0;-7.7378,.91,0;3.6252,-4.4528,0;-.063,-3.1572,0;-9.4683,-4.6341,0;-2.4545,-3.2708,0;-4.7656,-3.8957,0;-7.1571,-4.0092,0;-11.6404,-6.1447,0;2.2226,-3.4365,0;1.2283,-3.9322,0;-10.8682,-3.6142,0;-1.4629,-2.1373,0;-3.4744,-4.6707,0;-8.177,-5.4091,0;-6.1655,-2.8757,0;5.3263,-6.1374,0;-2.1818,1.349,0;3.6035,-5.9586,0;-2.7583,-1.6502,0;-4.86,-.119,0;-1.8715,-.4348,0;-3.9749,1.0977,0;-.4756,.1543,0;2.0953,.1539,0;4.6144,-.988,0;4.0342,-.6541,0;4.8412,-2.4618,0;4.9794,-1.8074,0;3.1445,-.7503,0;2.6477,-1.1975,0;4.1763,-3.0638,0;7.5522,-5.3632,0;7.6554,-4.3685,0;8.1011,-4.9175,0;-1.1324,-4.8526,0;-.5436,-4.0444,0;-.4339,-4.7429,0;-6.5336,-5.7007,0;-5.7254,-6.2896,0;-6.4239,-6.3993,0;-5.0268,-6.1799,0;-4.438,-5.3716,0;-4.3283,-6.0702,0;5.2204,-3.613,0;6.2151,-3.7163,0;5.7694,-3.1673,0;-12.6877,-6.5361,0;-12.5819,-5.5417,0;-13.132,-5.9859,0;-5.2794,-2.9027,0;-5.3891,-2.2041,0;-.5768,-2.1643,0;-.6865,-1.4657,0;-10.6474,-5.6309,0;-11.4557,-5.0421,0;6.5575,-5.2599,0;6.6608,-4.2652,0;-9.5029,-2.1343,0;-8.6947,-2.7232,0;-10.0918,-2.9426,0;-9.9821,-3.6411,0;-8.9141,-1.3261,0;-8.1058,-1.915,0;.8203,-1.9449,0;-1.9407,-4.2637,0;-3.8823,-2.6833,0;-8.585,-3.4217,0;-6.6433,-5.0022,0;4.6715,-4.0587,0;-5.2462,-4.7828,0;5.5629,-5.1566,0;.8064,1.0907,0;-9.6154,-.1965,0;-9.5238,.6647,0;-7.9405,1.3671,0;-7.2406,.8571,0;3.3318,-4.8576,0;.1398,-3.6143,0;-9.2655,-5.0911,0;-2.4015,-2.7736,0;-4.5629,-4.3527,0;-7.1042,-3.512,0;-11.4376,-6.6018,0;-1.6846,1.296,0;3.5519,-6.4559,0;
Duplicates	CHEMBL103336_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103336_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103336_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103336_p0_t0.sdf