CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107559_s0 (8068)

Formula C₃₂H₅₃N₅O₇

MW 619.8

InChIKey MPCIOBADQADHMQ-NVQIFQBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 98

Rotat_Bonds 23

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.47

logP 4.7032

PSA 158.33

MR 168.482

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.56592

PM7_Total_Energy_ev -7645.87811

PM7_Electronic_Energy_ev -90670.07682

PM7_Dipole_Debye 1.65758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev 0.5

PM7_COSMO_Area_square_ang 597.12

PM7_COSMO_Volue_cubic_ang 823.71

PM7_Electron_Affinity_ev -0.5

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 9.541

PM7_Global_Hardness_ev 4.7705

PM7_Global_Softness_ev 0.2096216329525207

PM7_Chemical_Potential_ev -4.2705

PM7_Electronigativity_ev 4.2705

PM7_Back_Donation_Energy_ev -1.192625

PM7_Electrophilicity_ev 1.911452704119065

OPENEYE_Name methyl ~{N}-[(1~{S})-1-[[(1~{R},2~{R})-1-benzyl-3-[cyclohexylmethyl-[[(2~{S})-2-(ethoxycarbonylamino)-3-methyl-butanoyl]amino]amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)OCC)O)NC(=O)C(C(C)C)NC(=O)OC

Canonical_SMILES CCOC(=O)N[C@H](C(=O)NN(C[C@H]([C@@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OC)O)CC1CCCCC1)C(C)C

InChI 1/C32H53N5O7/c1-7-44-32(42)35-28(22(4)5)30(40)36-37(19-24-16-12-9-13-17-24)20-26(38)25(18-23-14-10-8-11-15-23)33-29(39)27(21(2)3)34-31(41)43-6/h8,10-11,14-15,21-22,24-28,38H,7,9,12-13,16-20H2,1-6H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/f/h33-36H

InChI_3D 1S/C32H53N5O7/c1-7-44-32(42)35-28(22(4)5)30(40)36-37(19-24-16-12-9-13-17-24)20-26(38)25(18-23-14-10-8-11-15-23)33-29(39)27(21(2)3)34-31(41)43-6/h8,10-11,14-15,21-22,24-28,38H,7,9,12-13,16-20H2,1-6H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/t25-,26-,27+,28+/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,22,26,1,11,2,3,12,13,4,5,14,15,23,24,25,29,30,6,16,31,32,27,28,7,8,9,10,33,35,36,34,37,42,38,39,40,41,43,44/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;s13;s14s15;;;;;;;s6;s16;;s17;s7;s8;s18s19s27;s20s21s28;s23;s25s31;s7s31;s8;s9s27;s10s28;s24s25s34;d7;d8;d9;d10;s32;s9s22;s10s26;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s42;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,3.8944,0;-1.7321,7.7604,0;-3.366,2.3944,0;-4.0981,7.3944,0;4.3607,8.7824,0;3.7186,8.0157,0;4.0233,9.7238,0;2.7291,8.1922,0;3.0337,9.9003,0;2.3816,9.1354,0;-6.5981,6.5283,0;-3.5,4.8944,0;-4.5,3.8944,0;-2.9641,9.6264,0;-4.3301,9.2604,0;-5.0981,2.3944,0;0,3.7604,0;.866,8.2604,0;0,6.7604,0;-5.5981,6.5283,0;-2.5,3.8944,0;-2.5981,8.2604,0;-3.5,3.8944,0;-3.4641,8.7604,0;0,4.7604,0;0,5.7604,0;-1,4.7604,0;-.866,8.2604,0;-2.5,2.8944,0;-3.0981,7.3944,0;0,7.7604,0;-1,3.0283,0;-1.7321,6.7604,0;-3.366,1.3944,0;-4.5981,8.2604,0;1,5.7604,0;-4.2321,2.8944,0;-4.5981,6.5283,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7945,9.0311,0;4.6817,8.3991,0;4.1516,7.7657,0;3.5472,7.5461,0;4.0248,10.2238,0;4.516,9.8087,0;2.7291,7.6922,0;2.2368,8.1044,0;2.6022,10.1528,0;3.2066,10.3694,0;2.0617,9.5197,0;-6.5981,6.0283,0;-6.5981,7.0283,0;-7.0981,6.5283,0;-3,4.8944,0;-4,4.8944,0;-3.5,5.3944,0;-4.5,3.3944,0;-4.5,4.3944,0;-5,3.8944,0;-3.3971,9.8764,0;-2.5311,9.3764,0;-2.7141,10.0594,0;-4.0801,9.6934,0;-4.5801,8.8274,0;-4.7631,9.5104,0;-5.3481,2.8274,0;-4.8481,1.9614,0;-5.5311,2.1444,0;-.5,3.7604,0;.5,3.7604,0;1.116,7.8274,0;.616,8.6934,0;-.5,6.7604,0;.5,6.7604,0;-5.5981,7.0283,0;-5.5981,6.0283,0;-2.5,4.3944,0;-2.3481,8.6934,0;-3.5,3.3944,0;-3.7141,8.3274,0;.5,4.7604,0;-.5,5.7604,0;-1.25,5.1934,0;-.866,8.7604,0;-2.067,2.6444,0;-2.8481,6.9614,0;1.25,6.1934,0;

Duplicates CHEMBL107559_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107559_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107559_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107559_s0.sdf

Formula	C₃₂H₅₃N₅O₇
MW	619.8
InChIKey	MPCIOBADQADHMQ-NVQIFQBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	98
Rotat_Bonds	23
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.47
logP	4.7032
PSA	158.33
MR	168.482
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.56592
PM7_Total_Energy_ev	-7645.87811
PM7_Electronic_Energy_ev	-90670.07682
PM7_Dipole_Debye	1.65758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	0.5
PM7_COSMO_Area_square_ang	597.12
PM7_COSMO_Volue_cubic_ang	823.71
PM7_Electron_Affinity_ev	-0.5
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	9.541
PM7_Global_Hardness_ev	4.7705
PM7_Global_Softness_ev	0.2096216329525207
PM7_Chemical_Potential_ev	-4.2705
PM7_Electronigativity_ev	4.2705
PM7_Back_Donation_Energy_ev	-1.192625
PM7_Electrophilicity_ev	1.911452704119065
OPENEYE_Name	methyl ~{N}-[(1~{S})-1-[[(1~{R},2~{R})-1-benzyl-3-[cyclohexylmethyl-[[(2~{S})-2-(ethoxycarbonylamino)-3-methyl-butanoyl]amino]amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)OCC)O)NC(=O)C(C(C)C)NC(=O)OC
Canonical_SMILES	CCOC(=O)N[C@H](C(=O)NN(C[C@H]([C@@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OC)O)CC1CCCCC1)C(C)C
InChI	1/C32H53N5O7/c1-7-44-32(42)35-28(22(4)5)30(40)36-37(19-24-16-12-9-13-17-24)20-26(38)25(18-23-14-10-8-11-15-23)33-29(39)27(21(2)3)34-31(41)43-6/h8,10-11,14-15,21-22,24-28,38H,7,9,12-13,16-20H2,1-6H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/f/h33-36H
InChI_3D	1S/C32H53N5O7/c1-7-44-32(42)35-28(22(4)5)30(40)36-37(19-24-16-12-9-13-17-24)20-26(38)25(18-23-14-10-8-11-15-23)33-29(39)27(21(2)3)34-31(41)43-6/h8,10-11,14-15,21-22,24-28,38H,7,9,12-13,16-20H2,1-6H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/t25-,26-,27+,28+/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,22,26,1,11,2,3,12,13,4,5,14,15,23,24,25,29,30,6,16,31,32,27,28,7,8,9,10,33,35,36,34,37,42,38,39,40,41,43,44/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;s13;s14s15;;;;;;;s6;s16;;s17;s7;s8;s18s19s27;s20s21s28;s23;s25s31;s7s31;s8;s9s27;s10s28;s24s25s34;d7;d8;d9;d10;s32;s9s22;s10s26;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s42;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,3.8944,0;-1.7321,7.7604,0;-3.366,2.3944,0;-4.0981,7.3944,0;4.3607,8.7824,0;3.7186,8.0157,0;4.0233,9.7238,0;2.7291,8.1922,0;3.0337,9.9003,0;2.3816,9.1354,0;-6.5981,6.5283,0;-3.5,4.8944,0;-4.5,3.8944,0;-2.9641,9.6264,0;-4.3301,9.2604,0;-5.0981,2.3944,0;0,3.7604,0;.866,8.2604,0;0,6.7604,0;-5.5981,6.5283,0;-2.5,3.8944,0;-2.5981,8.2604,0;-3.5,3.8944,0;-3.4641,8.7604,0;0,4.7604,0;0,5.7604,0;-1,4.7604,0;-.866,8.2604,0;-2.5,2.8944,0;-3.0981,7.3944,0;0,7.7604,0;-1,3.0283,0;-1.7321,6.7604,0;-3.366,1.3944,0;-4.5981,8.2604,0;1,5.7604,0;-4.2321,2.8944,0;-4.5981,6.5283,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7945,9.0311,0;4.6817,8.3991,0;4.1516,7.7657,0;3.5472,7.5461,0;4.0248,10.2238,0;4.516,9.8087,0;2.7291,7.6922,0;2.2368,8.1044,0;2.6022,10.1528,0;3.2066,10.3694,0;2.0617,9.5197,0;-6.5981,6.0283,0;-6.5981,7.0283,0;-7.0981,6.5283,0;-3,4.8944,0;-4,4.8944,0;-3.5,5.3944,0;-4.5,3.3944,0;-4.5,4.3944,0;-5,3.8944,0;-3.3971,9.8764,0;-2.5311,9.3764,0;-2.7141,10.0594,0;-4.0801,9.6934,0;-4.5801,8.8274,0;-4.7631,9.5104,0;-5.3481,2.8274,0;-4.8481,1.9614,0;-5.5311,2.1444,0;-.5,3.7604,0;.5,3.7604,0;1.116,7.8274,0;.616,8.6934,0;-.5,6.7604,0;.5,6.7604,0;-5.5981,7.0283,0;-5.5981,6.0283,0;-2.5,4.3944,0;-2.3481,8.6934,0;-3.5,3.3944,0;-3.7141,8.3274,0;.5,4.7604,0;-.5,5.7604,0;-1.25,5.1934,0;-.866,8.7604,0;-2.067,2.6444,0;-2.8481,6.9614,0;1.25,6.1934,0;
Duplicates	CHEMBL107559_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107559_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107559_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107559_s0.sdf