CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185686_t1 (2527481)

Formula C₃₆H₅₃N₈O₁₂P

MW 820.84

InChIKey KMZRRDOYGGTDJO-OIJZKKTMNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 112

Number_Heavy_Atoms 57

Number_Rings 3

Number_Bonds 114

Rotat_Bonds 31

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 20

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -3.04

logP 1.1436

PSA 314.51

MR 207.153

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -616.73411

PM7_Total_Energy_ev -10353.06807

PM7_Electronic_Energy_ev -128225.43728

PM7_Dipole_Debye 31.84607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.546

PM7_LUMO_Energy_ev 3.058

PM7_COSMO_Area_square_ang 728.96

PM7_COSMO_Volue_cubic_ang 973.51

PM7_Electron_Affinity_ev -3.058

PM7_Ionization_Energy_ev 2.546

PM7_Energy_Gap_ev 5.604

PM7_Global_Hardness_ev 2.802

PM7_Global_Softness_ev 0.35688793718772305

PM7_Chemical_Potential_ev 0.256

PM7_Electronigativity_ev -0.256

PM7_Back_Donation_Energy_ev -0.7005

PM7_Electrophilicity_ev 0.011694503925767308

OPENEYE_Name [(1~{R},2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},4~{R})-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-amino-1-methyl-3-oxo-propyl] phosphate

SMILES c1ccc(cc1)CCCCOC2CC(N(C2)C(=O)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C(C)OP(=O)([O-])[O-])CO)Cc3cnc[nH]3)CC(C)C

Canonical_SMILES OC[C@@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)C)OCCCCc1ccccc1)CC(C)C)Cc1[nH]cnc1

InChI 1/C36H55N8O12P/c1-21(2)14-27(41-36(51)30-16-26(18-44(30)23(4)46)55-13-9-8-12-24-10-6-5-7-11-24)33(48)40-28(15-25-17-38-20-39-25)34(49)42-29(19-45)35(50)43-31(32(37)47)22(3)56-57(52,53)54/h5-7,10-11,17,20-22,26-31,45H,8-9,12-16,18-19H2,1-4H3,(H2,37,47)(H,38,39)(H,40,48)(H,41,51)(H,42,49)(H,43,50)(H2,52,53,54)/p-2/fC36H53N8O12P/h39-43H,37H2/q-2

InChI_3D 1S/C36H55N8O12P/c1-21(2)14-27(41-36(51)30-16-26(18-44(30)23(4)46)55-13-9-8-12-24-10-6-5-7-11-24)33(48)40-28(15-25-17-38-20-39-25)34(49)42-29(19-45)35(50)43-31(32(37)47)22(3)56-57(52,53)54/h5-7,10-11,17,20-22,26-31,45H,8-9,12-16,18-19H2,1-4H3,(H2,37,47)(H,38,39)(H,40,48)(H,41,51)(H,42,49)(H,43,50)(H2,52,53,54)/t22-,26-,27+,28+,29+,30+,31+/m1/s1

AuxInfo 1/1/N:21,22,23,20,1,2,3,26,27,4,5,24,29,28,25,16,6,17,30,7,35,36,11,8,9,19,33,32,34,18,31,12,14,13,15,10,40,38,37,43,41,44,42,39,52,46,47,49,48,50,45,51,53,54,55,56,57/E:(1,2)(6,7)(10,11)(52,53,54)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOO-O-OOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;;;;;;;;s10s16;s16s17;s11;;;;s8;s9;s24;s26;;s27;;s12;s13s25;s14s28;s15s30;s21s22s28;s23s31;s7s9;s6d7;s11s17s18;s12;s10s33;s15s31;s14s32;s13s34;d10;d11;d12;d13;d14;d15;;s30;;;s19s29;s36;d51s53s54s56;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s40;s40;s41;s42;s43;s44;s52;/rC:-17.813,-3.1337,0;-17.0708,-3.8039,0;-17.6093,-2.1546,0;-16.1153,-3.492,0;-16.6537,-1.8426,0;;1.3131,.9519,0;-15.9019,-2.5098,0;-.3065,.9519,0;-6.619,.128,0;-9.2509,2.1662,0;-1.2243,-5.0583,0;-2.5884,-.4103,0;-3.9738,.1801,0;-2.5362,-3.0556,0;-8.4891,-.3105,0;-9.8945,.4991,0;-8.2836,.6681,0;-9.4851,-.4149,0;-10.1637,2.5745,0;-5.2588,2.6997,0;-3.999,3.3423,0;-3.4353,-5.3921,0;-14.9512,-2.1994,0;-1.9711,1.492,0;-14.0006,-1.8891,0;-13.05,-1.5787,0;-4.6163,1.4399,0;-12.0994,-1.2684,0;-1.2764,-2.413,0;-2.1755,-4.7496,0;-2.2797,.5409,0;-4.9249,.4887,0;-2.2276,-2.1044,0;-4.3076,2.3911,0;-3.1267,-4.441,0;.5007,1.5426,0;1.0014,0,0;-9.1481,1.1715,0;-1.016,-6.0363,0;-5.8761,.7974,0;-1.8668,-3.7984,0;-3.2309,.8495,0;-1.9189,-1.1532,0;-6.4107,-.8501,0;-8.4408,2.7526,0;-.4814,-4.3888,0;-3.5664,-.6186,0;-3.7655,-.798,0;-3.5143,-3.2638,0;-5.9802,-3.515,0;-.3252,-2.7217,0;-5.3377,-4.7748,0;-4.7204,-2.8725,0;-11.1487,-.958,0;-4.0778,-4.1323,0;-5.029,-3.8237,0;-18.2883,-3.2888,0;-17.1748,-4.293,0;-17.9818,-1.8211,0;-15.7442,-3.8271,0;-16.5519,-1.3531,0;-.2944,-.4041,0;1.7888,1.1058,0;-8.4888,-.8105,0;-7.9918,-.362,0;-10.1888,.9034,0;-10.3272,.2485,0;-8.0794,1.1246,0;-9.3809,-.9039,0;-9.9596,3.0309,0;-10.3679,2.1181,0;-10.6201,2.7787,0;-5.4131,2.2242,0;-5.1045,3.1753,0;-5.7344,2.8541,0;-4.4746,3.4966,0;-3.5234,3.1879,0;-3.8447,3.8179,0;-3.9109,-5.2378,0;-2.9597,-5.5465,0;-3.5896,-5.8677,0;-14.7961,-2.6747,0;-15.1064,-1.7241,0;-1.8167,1.9676,0;-2.4466,1.6464,0;-13.8454,-2.3644,0;-14.1558,-1.4138,0;-12.8948,-2.054,0;-13.2052,-1.1034,0;-4.1407,1.2856,0;-5.0919,1.5942,0;-11.9442,-1.7437,0;-12.2545,-.7931,0;-1.4307,-2.8886,0;-1.1221,-1.9374,0;-2.3298,-5.2252,0;-1.8041,.3865,0;-5.0793,.0132,0;-2.7032,-1.9501,0;-3.8321,2.2368,0;-2.9723,-3.9654,0;.4999,2.0426,0;-.5404,-6.1907,0;-1.3875,-6.371,0;-5.9803,1.2864,0;-1.3778,-3.6943,0;-3.335,1.3385,0;-1.4299,-1.0491,0;-.2211,-3.2107,0;

Duplicates CHEMBL5185686_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185686_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185686_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185686_t1.sdf

Formula	C₃₆H₅₃N₈O₁₂P
MW	820.84
InChIKey	KMZRRDOYGGTDJO-OIJZKKTMNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	112
Number_Heavy_Atoms	57
Number_Rings	3
Number_Bonds	114
Rotat_Bonds	31
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	20
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-3.04
logP	1.1436
PSA	314.51
MR	207.153
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-616.73411
PM7_Total_Energy_ev	-10353.06807
PM7_Electronic_Energy_ev	-128225.43728
PM7_Dipole_Debye	31.84607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.546
PM7_LUMO_Energy_ev	3.058
PM7_COSMO_Area_square_ang	728.96
PM7_COSMO_Volue_cubic_ang	973.51
PM7_Electron_Affinity_ev	-3.058
PM7_Ionization_Energy_ev	2.546
PM7_Energy_Gap_ev	5.604
PM7_Global_Hardness_ev	2.802
PM7_Global_Softness_ev	0.35688793718772305
PM7_Chemical_Potential_ev	0.256
PM7_Electronigativity_ev	-0.256
PM7_Back_Donation_Energy_ev	-0.7005
PM7_Electrophilicity_ev	0.011694503925767308
OPENEYE_Name	[(1~{R},2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},4~{R})-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-amino-1-methyl-3-oxo-propyl] phosphate
SMILES	c1ccc(cc1)CCCCOC2CC(N(C2)C(=O)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C(C)OP(=O)([O-])[O-])CO)Cc3cnc[nH]3)CC(C)C
Canonical_SMILES	OC[C@@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)C)OCCCCc1ccccc1)CC(C)C)Cc1[nH]cnc1
InChI	1/C36H55N8O12P/c1-21(2)14-27(41-36(51)30-16-26(18-44(30)23(4)46)55-13-9-8-12-24-10-6-5-7-11-24)33(48)40-28(15-25-17-38-20-39-25)34(49)42-29(19-45)35(50)43-31(32(37)47)22(3)56-57(52,53)54/h5-7,10-11,17,20-22,26-31,45H,8-9,12-16,18-19H2,1-4H3,(H2,37,47)(H,38,39)(H,40,48)(H,41,51)(H,42,49)(H,43,50)(H2,52,53,54)/p-2/fC36H53N8O12P/h39-43H,37H2/q-2
InChI_3D	1S/C36H55N8O12P/c1-21(2)14-27(41-36(51)30-16-26(18-44(30)23(4)46)55-13-9-8-12-24-10-6-5-7-11-24)33(48)40-28(15-25-17-38-20-39-25)34(49)42-29(19-45)35(50)43-31(32(37)47)22(3)56-57(52,53)54/h5-7,10-11,17,20-22,26-31,45H,8-9,12-16,18-19H2,1-4H3,(H2,37,47)(H,38,39)(H,40,48)(H,41,51)(H,42,49)(H,43,50)(H2,52,53,54)/t22-,26-,27+,28+,29+,30+,31+/m1/s1
AuxInfo	1/1/N:21,22,23,20,1,2,3,26,27,4,5,24,29,28,25,16,6,17,30,7,35,36,11,8,9,19,33,32,34,18,31,12,14,13,15,10,40,38,37,43,41,44,42,39,52,46,47,49,48,50,45,51,53,54,55,56,57/E:(1,2)(6,7)(10,11)(52,53,54)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOO-O-OOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;;;;;;;;s10s16;s16s17;s11;;;;s8;s9;s24;s26;;s27;;s12;s13s25;s14s28;s15s30;s21s22s28;s23s31;s7s9;s6d7;s11s17s18;s12;s10s33;s15s31;s14s32;s13s34;d10;d11;d12;d13;d14;d15;;s30;;;s19s29;s36;d51s53s54s56;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s40;s40;s41;s42;s43;s44;s52;/rC:-17.813,-3.1337,0;-17.0708,-3.8039,0;-17.6093,-2.1546,0;-16.1153,-3.492,0;-16.6537,-1.8426,0;;1.3131,.9519,0;-15.9019,-2.5098,0;-.3065,.9519,0;-6.619,.128,0;-9.2509,2.1662,0;-1.2243,-5.0583,0;-2.5884,-.4103,0;-3.9738,.1801,0;-2.5362,-3.0556,0;-8.4891,-.3105,0;-9.8945,.4991,0;-8.2836,.6681,0;-9.4851,-.4149,0;-10.1637,2.5745,0;-5.2588,2.6997,0;-3.999,3.3423,0;-3.4353,-5.3921,0;-14.9512,-2.1994,0;-1.9711,1.492,0;-14.0006,-1.8891,0;-13.05,-1.5787,0;-4.6163,1.4399,0;-12.0994,-1.2684,0;-1.2764,-2.413,0;-2.1755,-4.7496,0;-2.2797,.5409,0;-4.9249,.4887,0;-2.2276,-2.1044,0;-4.3076,2.3911,0;-3.1267,-4.441,0;.5007,1.5426,0;1.0014,0,0;-9.1481,1.1715,0;-1.016,-6.0363,0;-5.8761,.7974,0;-1.8668,-3.7984,0;-3.2309,.8495,0;-1.9189,-1.1532,0;-6.4107,-.8501,0;-8.4408,2.7526,0;-.4814,-4.3888,0;-3.5664,-.6186,0;-3.7655,-.798,0;-3.5143,-3.2638,0;-5.9802,-3.515,0;-.3252,-2.7217,0;-5.3377,-4.7748,0;-4.7204,-2.8725,0;-11.1487,-.958,0;-4.0778,-4.1323,0;-5.029,-3.8237,0;-18.2883,-3.2888,0;-17.1748,-4.293,0;-17.9818,-1.8211,0;-15.7442,-3.8271,0;-16.5519,-1.3531,0;-.2944,-.4041,0;1.7888,1.1058,0;-8.4888,-.8105,0;-7.9918,-.362,0;-10.1888,.9034,0;-10.3272,.2485,0;-8.0794,1.1246,0;-9.3809,-.9039,0;-9.9596,3.0309,0;-10.3679,2.1181,0;-10.6201,2.7787,0;-5.4131,2.2242,0;-5.1045,3.1753,0;-5.7344,2.8541,0;-4.4746,3.4966,0;-3.5234,3.1879,0;-3.8447,3.8179,0;-3.9109,-5.2378,0;-2.9597,-5.5465,0;-3.5896,-5.8677,0;-14.7961,-2.6747,0;-15.1064,-1.7241,0;-1.8167,1.9676,0;-2.4466,1.6464,0;-13.8454,-2.3644,0;-14.1558,-1.4138,0;-12.8948,-2.054,0;-13.2052,-1.1034,0;-4.1407,1.2856,0;-5.0919,1.5942,0;-11.9442,-1.7437,0;-12.2545,-.7931,0;-1.4307,-2.8886,0;-1.1221,-1.9374,0;-2.3298,-5.2252,0;-1.8041,.3865,0;-5.0793,.0132,0;-2.7032,-1.9501,0;-3.8321,2.2368,0;-2.9723,-3.9654,0;.4999,2.0426,0;-.5404,-6.1907,0;-1.3875,-6.371,0;-5.9803,1.2864,0;-1.3778,-3.6943,0;-3.335,1.3385,0;-1.4299,-1.0491,0;-.2211,-3.2107,0;
Duplicates	CHEMBL5185686_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185686_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185686_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185686_t1.sdf