CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108335_p0_t0 (8896)

Formula C₄₇H₅₈N₁₂O₆

MW 887.05

InChIKey RVWNMGKSNGWLOL-ZKGWKRNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 65

Number_Rings 6

Number_Bonds 128

Rotat_Bonds 28

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 18

HB_Donor 11

HB_Acceptor 7

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 1.16

logP 5.3922

PSA 300.89

MR 245.165

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.85232

PM7_Total_Energy_ev -10563.93395

PM7_Electronic_Energy_ev -146278.10444

PM7_Dipole_Debye 1.82035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.272

PM7_LUMO_Energy_ev -0.162

PM7_COSMO_Area_square_ang 758.55

PM7_COSMO_Volue_cubic_ang 1111.36

PM7_Electron_Affinity_ev 0.162

PM7_Ionization_Energy_ev 8.272

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -4.217

PM7_Electronigativity_ev 4.217

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 2.1927360049321827

OPENEYE_Name (2~{S})-6-amino-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(2-methyl-1~{H}-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCCN)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(C)NC(=O)C(Cc4c5ccccc5[nH]c4C)NC(=O)C(Cc6c[nH]cn6)N

Canonical_SMILES NCCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c(C)[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]cn1)N)C

InChI 1/C47H58N12O6/c1-27-34(33-15-7-9-17-37(33)54-27)23-41(58-44(62)35(49)22-31-25-51-26-53-31)45(63)55-28(2)43(61)57-40(21-30-24-52-36-16-8-6-14-32(30)36)47(65)59-39(20-29-12-4-3-5-13-29)46(64)56-38(42(50)60)18-10-11-19-48/h3-9,12-17,24-26,28,35,38-41,52,54H,10-11,18-23,48-49H2,1-2H3,(H2,50,60)(H,51,53)(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H,59,65)/f/h51,55-59H,50H2

InChI_3D 1S/C47H58N12O6/c1-27-34(33-15-7-9-17-37(33)54-27)23-41(58-44(62)35(49)22-31-25-51-26-53-31)45(63)55-28(2)43(61)57-40(21-30-24-52-36-16-8-6-14-32(30)36)47(65)59-39(20-29-12-4-3-5-13-29)46(64)56-38(42(50)60)18-10-11-19-48/h3-9,12-17,24-26,28,35,38-41,52,54H,10-11,18-23,48-49H2,1-2H3,(H2,50,60)(H,51,53)(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H,59,65)/t28-,35-,38-,39+,40-,41+/m0/s1

AuxInfo 1/1/N:32,33,1,4,5,2,3,6,7,38,39,10,11,8,9,12,13,40,41,34,35,37,36,14,15,16,25,43,19,20,24,17,18,21,47,22,23,42,44,45,46,26,27,31,30,28,29,53,54,52,49,50,48,51,56,55,58,59,57,60,61,65,64,62,63/E:(4,5)(12,13)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;;;;d8;d9;d10s11;d14s17;s18;d12s17;d13s18;d15;d21;;;;;;;s25;;s19;s20;s21;s24;;s38;s38;s39;s26s40;s27s33;s28s34;s29s35;s30s36;s31s37;d16s24;s15s16;s14s22;s23s25;s26;s41;s47;s28s42;s30s43;s29s44;s27s45;s31s46;d26;d27;d28;d29;d30;d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s47;s49;s50;s51;s52;s52;s53;s53;s54;s54;s55;s56;s57;s58;s59;/rC:-1.7176,-3.5802,0;;11.8423,-4.311,0;-1.0506,-2.8351,0;-1.4114,-4.5322,0;0,1.0058,0;11.8423,-5.3168,0;.868,-.4978,0;10.9743,-3.8132,0;-.0673,-3.0441,0;-.4281,-4.7412,0;.868,1.5138,0;10.9743,-5.8248,0;3.2858,.5023,0;12.6214,1.7816,0;13.9329,.8313,0;1.736,-.0012,0;10.1063,-4.3098,0;.2489,-3.9983,0;2.6938,-.3125,0;9.1485,-3.9985,0;1.736,1.0058,0;10.1063,-5.3168,0;12.3111,.8309,0;8.5565,-4.8133,0;2.3244,-8.0178,0;4.7025,-1.6408,0;1.9972,-5.3923,0;3.8524,-3.879,0;7.3478,-1.6921,0;9.4579,-.096,0;7.5565,-4.8134,0;5.3446,-.3808,0;1.227,-4.2062,0;3.2345,-1.9769,0;8.6078,-2.3342,0;11.36,.522,0;4.4886,-7.4555,0;5.4667,-7.6635,0;3.5105,-7.2476,0;6.4449,-7.8715,0;2.5323,-7.0396,0;5.6536,-1.3319,0;2.2051,-4.4142,0;3.5435,-2.9279,0;8.2988,-1.3831,0;10.4089,.213,0;13.122,.2434,0;13.6216,1.7863,0;2.6938,1.3169,0;9.1485,-5.6279,0;1.3733,-8.3267,0;7.423,-8.0794,0;10.1,1.1641,0;2.7403,-6.0615,0;6.6046,-1.0229,0;3.1833,-4.6221,0;4.4945,-2.619,0;9.2499,-1.0741,0;3.0675,-8.6869,0;3.9594,-.9717,0;1.0461,-5.7013,0;4.8306,-4.087,0;7.1398,-2.6702,0;8.7147,.5732,0;-2.2067,-3.4762,0;-.4327,-.2506,0;12.2749,-4.0604,0;-1.2057,-2.3598,0;-1.7465,-4.9032,0;-.4337,1.2545,0;12.276,-5.5656,0;.8677,-.9978,0;10.9746,-3.3132,0;.2662,-2.6716,0;-.2751,-5.2172,0;.868,2.0138,0;10.9743,-6.3248,0;3.7858,.5023,0;12.3268,2.1856,0;14.4084,.6767,0;7.5565,-5.3134,0;7.5565,-4.3134,0;7.0565,-4.8134,0;5.8201,-.2263,0;4.8691,-.5353,0;5.1901,.0947,0;1.331,-3.7171,0;1.123,-4.6953,0;2.759,-2.1314,0;3.71,-1.8224,0;9.0833,-2.1797,0;8.1323,-2.4887,0;11.5145,.0464,0;11.2055,.9975,0;4.3846,-7.9446,0;4.5926,-6.9665,0;5.3628,-8.1526,0;5.5707,-7.1744,0;3.4065,-7.7366,0;3.6144,-6.7585,0;6.5489,-7.3824,0;6.3409,-8.3605,0;2.0433,-6.9356,0;5.8081,-1.8074,0;2.3091,-3.9251,0;3.0679,-3.0824,0;8.1443,-.9076,0;10.5634,-.2626,0;13.9144,2.1916,0;2.8483,1.7924,0;8.994,-6.1035,0;1.2693,-8.8158,0;1.0017,-7.9921,0;7.7576,-7.7079,0;7.5775,-8.5549,0;9.6109,1.268,0;10.4345,1.5356,0;3.2158,-5.907,0;6.7086,-.5338,0;3.3378,-5.0977,0;4.8661,-2.9536,0;9.6215,-1.4087,0;

Duplicates CHEMBL108335_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108335_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108335_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108335_p0_t0.sdf

Formula	C₄₇H₅₈N₁₂O₆
MW	887.05
InChIKey	RVWNMGKSNGWLOL-ZKGWKRNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	65
Number_Rings	6
Number_Bonds	128
Rotat_Bonds	28
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	18
HB_Donor	11
HB_Acceptor	7
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	1.16
logP	5.3922
PSA	300.89
MR	245.165
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.85232
PM7_Total_Energy_ev	-10563.93395
PM7_Electronic_Energy_ev	-146278.10444
PM7_Dipole_Debye	1.82035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.272
PM7_LUMO_Energy_ev	-0.162
PM7_COSMO_Area_square_ang	758.55
PM7_COSMO_Volue_cubic_ang	1111.36
PM7_Electron_Affinity_ev	0.162
PM7_Ionization_Energy_ev	8.272
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-4.217
PM7_Electronigativity_ev	4.217
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	2.1927360049321827
OPENEYE_Name	(2~{S})-6-amino-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(2-methyl-1~{H}-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCCN)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(C)NC(=O)C(Cc4c5ccccc5[nH]c4C)NC(=O)C(Cc6c[nH]cn6)N
Canonical_SMILES	NCCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c(C)[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]cn1)N)C
InChI	1/C47H58N12O6/c1-27-34(33-15-7-9-17-37(33)54-27)23-41(58-44(62)35(49)22-31-25-51-26-53-31)45(63)55-28(2)43(61)57-40(21-30-24-52-36-16-8-6-14-32(30)36)47(65)59-39(20-29-12-4-3-5-13-29)46(64)56-38(42(50)60)18-10-11-19-48/h3-9,12-17,24-26,28,35,38-41,52,54H,10-11,18-23,48-49H2,1-2H3,(H2,50,60)(H,51,53)(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H,59,65)/f/h51,55-59H,50H2
InChI_3D	1S/C47H58N12O6/c1-27-34(33-15-7-9-17-37(33)54-27)23-41(58-44(62)35(49)22-31-25-51-26-53-31)45(63)55-28(2)43(61)57-40(21-30-24-52-36-16-8-6-14-32(30)36)47(65)59-39(20-29-12-4-3-5-13-29)46(64)56-38(42(50)60)18-10-11-19-48/h3-9,12-17,24-26,28,35,38-41,52,54H,10-11,18-23,48-49H2,1-2H3,(H2,50,60)(H,51,53)(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H,59,65)/t28-,35-,38-,39+,40-,41+/m0/s1
AuxInfo	1/1/N:32,33,1,4,5,2,3,6,7,38,39,10,11,8,9,12,13,40,41,34,35,37,36,14,15,16,25,43,19,20,24,17,18,21,47,22,23,42,44,45,46,26,27,31,30,28,29,53,54,52,49,50,48,51,56,55,58,59,57,60,61,65,64,62,63/E:(4,5)(12,13)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;;;;d8;d9;d10s11;d14s17;s18;d12s17;d13s18;d15;d21;;;;;;;s25;;s19;s20;s21;s24;;s38;s38;s39;s26s40;s27s33;s28s34;s29s35;s30s36;s31s37;d16s24;s15s16;s14s22;s23s25;s26;s41;s47;s28s42;s30s43;s29s44;s27s45;s31s46;d26;d27;d28;d29;d30;d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s47;s49;s50;s51;s52;s52;s53;s53;s54;s54;s55;s56;s57;s58;s59;/rC:-1.7176,-3.5802,0;;11.8423,-4.311,0;-1.0506,-2.8351,0;-1.4114,-4.5322,0;0,1.0058,0;11.8423,-5.3168,0;.868,-.4978,0;10.9743,-3.8132,0;-.0673,-3.0441,0;-.4281,-4.7412,0;.868,1.5138,0;10.9743,-5.8248,0;3.2858,.5023,0;12.6214,1.7816,0;13.9329,.8313,0;1.736,-.0012,0;10.1063,-4.3098,0;.2489,-3.9983,0;2.6938,-.3125,0;9.1485,-3.9985,0;1.736,1.0058,0;10.1063,-5.3168,0;12.3111,.8309,0;8.5565,-4.8133,0;2.3244,-8.0178,0;4.7025,-1.6408,0;1.9972,-5.3923,0;3.8524,-3.879,0;7.3478,-1.6921,0;9.4579,-.096,0;7.5565,-4.8134,0;5.3446,-.3808,0;1.227,-4.2062,0;3.2345,-1.9769,0;8.6078,-2.3342,0;11.36,.522,0;4.4886,-7.4555,0;5.4667,-7.6635,0;3.5105,-7.2476,0;6.4449,-7.8715,0;2.5323,-7.0396,0;5.6536,-1.3319,0;2.2051,-4.4142,0;3.5435,-2.9279,0;8.2988,-1.3831,0;10.4089,.213,0;13.122,.2434,0;13.6216,1.7863,0;2.6938,1.3169,0;9.1485,-5.6279,0;1.3733,-8.3267,0;7.423,-8.0794,0;10.1,1.1641,0;2.7403,-6.0615,0;6.6046,-1.0229,0;3.1833,-4.6221,0;4.4945,-2.619,0;9.2499,-1.0741,0;3.0675,-8.6869,0;3.9594,-.9717,0;1.0461,-5.7013,0;4.8306,-4.087,0;7.1398,-2.6702,0;8.7147,.5732,0;-2.2067,-3.4762,0;-.4327,-.2506,0;12.2749,-4.0604,0;-1.2057,-2.3598,0;-1.7465,-4.9032,0;-.4337,1.2545,0;12.276,-5.5656,0;.8677,-.9978,0;10.9746,-3.3132,0;.2662,-2.6716,0;-.2751,-5.2172,0;.868,2.0138,0;10.9743,-6.3248,0;3.7858,.5023,0;12.3268,2.1856,0;14.4084,.6767,0;7.5565,-5.3134,0;7.5565,-4.3134,0;7.0565,-4.8134,0;5.8201,-.2263,0;4.8691,-.5353,0;5.1901,.0947,0;1.331,-3.7171,0;1.123,-4.6953,0;2.759,-2.1314,0;3.71,-1.8224,0;9.0833,-2.1797,0;8.1323,-2.4887,0;11.5145,.0464,0;11.2055,.9975,0;4.3846,-7.9446,0;4.5926,-6.9665,0;5.3628,-8.1526,0;5.5707,-7.1744,0;3.4065,-7.7366,0;3.6144,-6.7585,0;6.5489,-7.3824,0;6.3409,-8.3605,0;2.0433,-6.9356,0;5.8081,-1.8074,0;2.3091,-3.9251,0;3.0679,-3.0824,0;8.1443,-.9076,0;10.5634,-.2626,0;13.9144,2.1916,0;2.8483,1.7924,0;8.994,-6.1035,0;1.2693,-8.8158,0;1.0017,-7.9921,0;7.7576,-7.7079,0;7.5775,-8.5549,0;9.6109,1.268,0;10.4345,1.5356,0;3.2158,-5.907,0;6.7086,-.5338,0;3.3378,-5.0977,0;4.8661,-2.9536,0;9.6215,-1.4087,0;
Duplicates	CHEMBL108335_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108335_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108335_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108335_p0_t0.sdf