CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107701_s0 (8236)

Formula C₃₄H₅₇N₅O₈

MW 663.85

InChIKey VSYJBWZQJDHWCZ-OBHYMBMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 105

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.44

logP 4.7198

PSA 167.56

MR 179.181

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.63789

PM7_Total_Energy_ev -8240.50007

PM7_Electronic_Energy_ev -101051.29822

PM7_Dipole_Debye 2.73407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev 0.385

PM7_COSMO_Area_square_ang 619.99

PM7_COSMO_Volue_cubic_ang 884.78

PM7_Electron_Affinity_ev -0.385

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 9.61

PM7_Global_Hardness_ev 4.805

PM7_Global_Softness_ev 0.2081165452653486

PM7_Chemical_Potential_ev -4.42

PM7_Electronigativity_ev 4.42

PM7_Back_Donation_Energy_ev -1.20125

PM7_Electrophilicity_ev 2.0329240374609783

OPENEYE_Name 2-methoxyethyl ~{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)OCCOC

Canonical_SMILES COCCOC(=O)N[C@H](C(=O)N[C@@H]([C@@H](CN(NC(=O)[C@H](C(C)C)NC(=O)OCC)CC1CCCCC1)O)Cc1ccccc1)C(C)C

InChI 1/C34H57N5O8/c1-7-46-33(43)37-30(24(4)5)32(42)38-39(21-26-16-12-9-13-17-26)22-28(40)27(20-25-14-10-8-11-15-25)35-31(41)29(23(2)3)36-34(44)47-19-18-45-6/h8,10-11,14-15,23-24,26-30,40H,7,9,12-13,16-22H2,1-6H3,(H,35,41)(H,36,44)(H,37,43)(H,38,42)/f/h35-38H

InChI_3D 1S/C34H57N5O8/c1-7-46-33(43)37-30(24(4)5)32(42)38-39(21-26-16-12-9-13-17-26)22-28(40)27(20-25-14-10-8-11-15-25)35-31(41)29(23(2)3)36-34(44)47-19-18-45-6/h8,10-11,14-15,23-24,26-30,40H,7,9,12-13,16-22H2,1-6H3,(H,35,41)(H,36,44)(H,37,43)(H,38,42)/t27-,28-,29+,30+/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,22,26,1,11,2,3,12,13,4,5,14,15,28,27,23,24,25,31,32,6,16,33,34,29,30,7,8,10,9,35,37,38,36,39,44,40,41,43,42,47,45,46/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;s13;s14s15;;;;;;;s6;s16;;s17;;s27;s7;s8;s18s19s29;s20s21s30;s23;s25s33;s7s33;s8;s9s29;s10s30;s24s25s36;d7;d8;d9;d10;s34;s10s26;s9s27;s22s28;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;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s44;/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;-7.6962,.8944,0;0,3.7604,0;.866,8.2604,0;0,6.7604,0;-5.5981,6.5283,0;-5.0981,2.3944,0;-5.9641,1.8944,0;-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;-4.5981,6.5283,0;-4.2321,2.8944,0;-6.8301,1.3944,0;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;-7.4462,.4614,0;-7.9462,1.3274,0;-8.1292,.6444,0;-.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;-5.3481,2.8274,0;-4.8481,1.9614,0;-5.7141,1.4614,0;-6.2141,2.3274,0;-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 CHEMBL107701_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107701_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107701_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107701_s0.sdf

Formula	C₃₄H₅₇N₅O₈
MW	663.85
InChIKey	VSYJBWZQJDHWCZ-OBHYMBMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	105
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.44
logP	4.7198
PSA	167.56
MR	179.181
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.63789
PM7_Total_Energy_ev	-8240.50007
PM7_Electronic_Energy_ev	-101051.29822
PM7_Dipole_Debye	2.73407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	0.385
PM7_COSMO_Area_square_ang	619.99
PM7_COSMO_Volue_cubic_ang	884.78
PM7_Electron_Affinity_ev	-0.385
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	9.61
PM7_Global_Hardness_ev	4.805
PM7_Global_Softness_ev	0.2081165452653486
PM7_Chemical_Potential_ev	-4.42
PM7_Electronigativity_ev	4.42
PM7_Back_Donation_Energy_ev	-1.20125
PM7_Electrophilicity_ev	2.0329240374609783
OPENEYE_Name	2-methoxyethyl ~{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)OCCOC
Canonical_SMILES	COCCOC(=O)N[C@H](C(=O)N[C@@H]([C@@H](CN(NC(=O)[C@H](C(C)C)NC(=O)OCC)CC1CCCCC1)O)Cc1ccccc1)C(C)C
InChI	1/C34H57N5O8/c1-7-46-33(43)37-30(24(4)5)32(42)38-39(21-26-16-12-9-13-17-26)22-28(40)27(20-25-14-10-8-11-15-25)35-31(41)29(23(2)3)36-34(44)47-19-18-45-6/h8,10-11,14-15,23-24,26-30,40H,7,9,12-13,16-22H2,1-6H3,(H,35,41)(H,36,44)(H,37,43)(H,38,42)/f/h35-38H
InChI_3D	1S/C34H57N5O8/c1-7-46-33(43)37-30(24(4)5)32(42)38-39(21-26-16-12-9-13-17-26)22-28(40)27(20-25-14-10-8-11-15-25)35-31(41)29(23(2)3)36-34(44)47-19-18-45-6/h8,10-11,14-15,23-24,26-30,40H,7,9,12-13,16-22H2,1-6H3,(H,35,41)(H,36,44)(H,37,43)(H,38,42)/t27-,28-,29+,30+/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,22,26,1,11,2,3,12,13,4,5,14,15,28,27,23,24,25,31,32,6,16,33,34,29,30,7,8,10,9,35,37,38,36,39,44,40,41,43,42,47,45,46/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;s13;s14s15;;;;;;;s6;s16;;s17;;s27;s7;s8;s18s19s29;s20s21s30;s23;s25s33;s7s33;s8;s9s29;s10s30;s24s25s36;d7;d8;d9;d10;s34;s10s26;s9s27;s22s28;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;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s44;/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;-7.6962,.8944,0;0,3.7604,0;.866,8.2604,0;0,6.7604,0;-5.5981,6.5283,0;-5.0981,2.3944,0;-5.9641,1.8944,0;-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;-4.5981,6.5283,0;-4.2321,2.8944,0;-6.8301,1.3944,0;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;-7.4462,.4614,0;-7.9462,1.3274,0;-8.1292,.6444,0;-.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;-5.3481,2.8274,0;-4.8481,1.9614,0;-5.7141,1.4614,0;-6.2141,2.3274,0;-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	CHEMBL107701_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107701_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107701_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107701_s0.sdf