CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105617_p0 (5820)

Formula C₄₂H₅₇N₅O₆

MW 727.94

InChIKey BVBSTZCSKDVNIT-IXEAXULMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 53

Number_Rings 4

Number_Bonds 113

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 6.69

logP 6.7284

PSA 157.89

MR 206.273

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.37198

PM7_Total_Energy_ev -8633.03752

PM7_Electronic_Energy_ev -108110.49876

PM7_Dipole_Debye 4.09724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -0.081

PM7_COSMO_Area_square_ang 709.58

PM7_COSMO_Volue_cubic_ang 944.02

PM7_Electron_Affinity_ev 0.081

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 8.913

PM7_Global_Hardness_ev 4.4565

PM7_Global_Softness_ev 0.22439133849433412

PM7_Chemical_Potential_ev -4.5375

PM7_Electronigativity_ev 4.5375

PM7_Back_Donation_Energy_ev -1.114125

PM7_Electrophilicity_ev 2.3099861157859305

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-4-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-3-(cyclohexylamino)-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NC3CCCCC3)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)NC1CCCCC1)O)Cc1ccccc1)C(C)C)OCc1ccccc1

InChI 1/C42H57N5O6/c1-28(2)35(39(49)43-26-31-19-11-6-12-20-31)46-41(51)37(44-33-23-15-8-16-24-33)38(48)34(25-30-17-9-5-10-18-30)45-40(50)36(29(3)4)47-42(52)53-27-32-21-13-7-14-22-32/h5-7,9-14,17-22,28-29,33-38,44,48H,8,15-16,23-27H2,1-4H3,(H,43,49)(H,45,50)(H,46,51)(H,47,52)/f/h43,45-47H

InChI_3D 1S/C42H57N5O6/c1-28(2)35(39(49)43-26-31-19-11-6-12-20-31)46-41(51)37(44-33-23-15-8-16-24-33)38(48)34(25-30-17-9-5-10-18-30)45-40(50)36(29(3)4)47-42(52)53-27-32-21-13-7-14-22-32/h5-7,9-14,17-22,28-29,33-38,44,48H,8,15-16,23-27H2,1-4H3,(H,43,49)(H,45,50)(H,46,51)(H,47,52)/t34-,35-,36-,37+,38+/m0/s1

AuxInfo 1/1/N:29,30,31,32,1,2,3,23,4,5,6,7,8,9,24,25,10,11,12,13,14,15,26,27,33,34,35,39,40,16,17,18,28,41,36,38,37,42,19,21,20,22,43,47,45,44,46,52,48,50,49,51,53/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s23;s23;s24;s25;s26s27;;;;;s16;s17;s18;s19;s20;s21;s29s30s36;s31s32s38;s33;s37s41;s19s34;s20s36;s21s41;s22s38;s28s37;d19;d20;d21;d22;s42;s22s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s52;/rC:;4.6444,9.3764,0;-7.7052,7.8816,0;-.8675,.4975,0;.8675,.4975,0;4.1469,8.5089,0;4.1469,10.2439,0;-6.8406,8.3842,0;-7.7081,6.8816,0;-.8675,1.5027,0;.8675,1.5027,0;3.1417,8.5089,0;3.1417,10.2439,0;-5.97,7.8816,0;-6.8375,6.379,0;0,2.0104,0;2.634,9.3764,0;-5.9641,6.8764,0;.134,8.5104,0;0,7.0104,0;-1.5,4.8764,0;-3.366,6.3764,0;3.7655,3.811,0;3.5928,4.796,0;3.0026,3.1644,0;2.6475,5.1379,0;2.0573,3.5064,0;1.875,4.4949,0;-1.866,9.5104,0;-2.866,8.5104,0;-3.5,3.8764,0;-4.5,4.8764,0;0,3.0104,0;1.634,9.3764,0;-5.0981,6.3764,0;-.866,8.5104,0;0,6.0104,0;-2.5,4.8764,0;-1.866,8.5104,0;-3.5,4.8764,0;0,4.0104,0;0,5.0104,0;.634,9.3764,0;-.866,7.5104,0;-1,4.0104,0;-2.5,5.8764,0;1,6.0104,0;.634,7.6444,0;.866,7.5104,0;-1,5.7425,0;-3.366,7.3764,0;1,5.0104,0;-4.2321,5.8764,0;0,-.5,0;5.1444,9.3764,0;-8.1382,8.1316,0;-1.3001,.2469,0;1.3001,.2469,0;4.3975,8.0763,0;4.3975,10.6766,0;-6.8413,8.8842,0;-8.1414,6.6322,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.893,8.0752,0;2.893,10.6777,0;-5.5378,8.1328,0;-6.839,5.879,0;4.0168,3.3787,0;4.2352,3.9825,0;4.0928,4.796,0;3.6791,5.2885,0;2.7538,2.7307,0;3.3869,2.8445,0;2.8975,5.5709,0;2.2651,5.4601,0;1.5573,3.5034,0;1.9724,3.0136,0;1.4058,4.322,0;-1.366,9.5104,0;-2.366,9.5104,0;-1.866,10.0104,0;-2.866,9.0104,0;-2.866,8.0104,0;-3.366,8.5104,0;-3,3.8764,0;-4,3.8764,0;-3.5,3.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-5,4.8764,0;-.5,3.0104,0;.5,3.0104,0;1.634,8.8764,0;1.634,9.8764,0;-4.8481,6.8094,0;-5.3481,5.9434,0;-.866,9.0104,0;-.5,6.0104,0;-2.5,4.3764,0;-1.866,8.0104,0;-3.5,5.3764,0;.5,4.0104,0;-.5,5.0104,0;.384,9.8094,0;-1.299,7.2604,0;-1.25,3.5774,0;-2.067,6.1264,0;1.25,6.4434,0;1.25,5.4434,0;

Duplicates CHEMBL105617_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105617_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105617_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105617_p0.sdf

Formula	C₄₂H₅₇N₅O₆
MW	727.94
InChIKey	BVBSTZCSKDVNIT-IXEAXULMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	53
Number_Rings	4
Number_Bonds	113
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	6.69
logP	6.7284
PSA	157.89
MR	206.273
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.37198
PM7_Total_Energy_ev	-8633.03752
PM7_Electronic_Energy_ev	-108110.49876
PM7_Dipole_Debye	4.09724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-0.081
PM7_COSMO_Area_square_ang	709.58
PM7_COSMO_Volue_cubic_ang	944.02
PM7_Electron_Affinity_ev	0.081
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	8.913
PM7_Global_Hardness_ev	4.4565
PM7_Global_Softness_ev	0.22439133849433412
PM7_Chemical_Potential_ev	-4.5375
PM7_Electronigativity_ev	4.5375
PM7_Back_Donation_Energy_ev	-1.114125
PM7_Electrophilicity_ev	2.3099861157859305
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-4-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-3-(cyclohexylamino)-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NC3CCCCC3)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)NC1CCCCC1)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C42H57N5O6/c1-28(2)35(39(49)43-26-31-19-11-6-12-20-31)46-41(51)37(44-33-23-15-8-16-24-33)38(48)34(25-30-17-9-5-10-18-30)45-40(50)36(29(3)4)47-42(52)53-27-32-21-13-7-14-22-32/h5-7,9-14,17-22,28-29,33-38,44,48H,8,15-16,23-27H2,1-4H3,(H,43,49)(H,45,50)(H,46,51)(H,47,52)/f/h43,45-47H
InChI_3D	1S/C42H57N5O6/c1-28(2)35(39(49)43-26-31-19-11-6-12-20-31)46-41(51)37(44-33-23-15-8-16-24-33)38(48)34(25-30-17-9-5-10-18-30)45-40(50)36(29(3)4)47-42(52)53-27-32-21-13-7-14-22-32/h5-7,9-14,17-22,28-29,33-38,44,48H,8,15-16,23-27H2,1-4H3,(H,43,49)(H,45,50)(H,46,51)(H,47,52)/t34-,35-,36-,37+,38+/m0/s1
AuxInfo	1/1/N:29,30,31,32,1,2,3,23,4,5,6,7,8,9,24,25,10,11,12,13,14,15,26,27,33,34,35,39,40,16,17,18,28,41,36,38,37,42,19,21,20,22,43,47,45,44,46,52,48,50,49,51,53/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s23;s23;s24;s25;s26s27;;;;;s16;s17;s18;s19;s20;s21;s29s30s36;s31s32s38;s33;s37s41;s19s34;s20s36;s21s41;s22s38;s28s37;d19;d20;d21;d22;s42;s22s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s52;/rC:;4.6444,9.3764,0;-7.7052,7.8816,0;-.8675,.4975,0;.8675,.4975,0;4.1469,8.5089,0;4.1469,10.2439,0;-6.8406,8.3842,0;-7.7081,6.8816,0;-.8675,1.5027,0;.8675,1.5027,0;3.1417,8.5089,0;3.1417,10.2439,0;-5.97,7.8816,0;-6.8375,6.379,0;0,2.0104,0;2.634,9.3764,0;-5.9641,6.8764,0;.134,8.5104,0;0,7.0104,0;-1.5,4.8764,0;-3.366,6.3764,0;3.7655,3.811,0;3.5928,4.796,0;3.0026,3.1644,0;2.6475,5.1379,0;2.0573,3.5064,0;1.875,4.4949,0;-1.866,9.5104,0;-2.866,8.5104,0;-3.5,3.8764,0;-4.5,4.8764,0;0,3.0104,0;1.634,9.3764,0;-5.0981,6.3764,0;-.866,8.5104,0;0,6.0104,0;-2.5,4.8764,0;-1.866,8.5104,0;-3.5,4.8764,0;0,4.0104,0;0,5.0104,0;.634,9.3764,0;-.866,7.5104,0;-1,4.0104,0;-2.5,5.8764,0;1,6.0104,0;.634,7.6444,0;.866,7.5104,0;-1,5.7425,0;-3.366,7.3764,0;1,5.0104,0;-4.2321,5.8764,0;0,-.5,0;5.1444,9.3764,0;-8.1382,8.1316,0;-1.3001,.2469,0;1.3001,.2469,0;4.3975,8.0763,0;4.3975,10.6766,0;-6.8413,8.8842,0;-8.1414,6.6322,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.893,8.0752,0;2.893,10.6777,0;-5.5378,8.1328,0;-6.839,5.879,0;4.0168,3.3787,0;4.2352,3.9825,0;4.0928,4.796,0;3.6791,5.2885,0;2.7538,2.7307,0;3.3869,2.8445,0;2.8975,5.5709,0;2.2651,5.4601,0;1.5573,3.5034,0;1.9724,3.0136,0;1.4058,4.322,0;-1.366,9.5104,0;-2.366,9.5104,0;-1.866,10.0104,0;-2.866,9.0104,0;-2.866,8.0104,0;-3.366,8.5104,0;-3,3.8764,0;-4,3.8764,0;-3.5,3.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-5,4.8764,0;-.5,3.0104,0;.5,3.0104,0;1.634,8.8764,0;1.634,9.8764,0;-4.8481,6.8094,0;-5.3481,5.9434,0;-.866,9.0104,0;-.5,6.0104,0;-2.5,4.3764,0;-1.866,8.0104,0;-3.5,5.3764,0;.5,4.0104,0;-.5,5.0104,0;.384,9.8094,0;-1.299,7.2604,0;-1.25,3.5774,0;-2.067,6.1264,0;1.25,6.4434,0;1.25,5.4434,0;
Duplicates	CHEMBL105617_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105617_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105617_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105617_p0.sdf