CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100944_p0 (991)

Formula C₄₁H₅₈N₆O₅

MW 714.95

InChIKey NNIGRBMKHHHZSZ-CTWMIZMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 52

Number_Rings 3

Number_Bonds 112

Rotat_Bonds 27

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 11

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 5.03

logP 6.0051

PSA 174.68

MR 204.814

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.17061

PM7_Total_Energy_ev -8414.41007

PM7_Electronic_Energy_ev -106302.34521

PM7_Dipole_Debye 5.23582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev -0.056

PM7_COSMO_Area_square_ang 687.39

PM7_COSMO_Volue_cubic_ang 952.56

PM7_Electron_Affinity_ev 0.056

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 9.15

PM7_Global_Hardness_ev 4.575

PM7_Global_Softness_ev 0.2185792349726776

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.14375

PM7_Electrophilicity_ev 2.343842732240437

OPENEYE_Name 6-amino-~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-3-(benzylamino)-4-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]hexanamide

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCc3ccccc3)O)NC(=O)C(C(C)C)NC(=O)CCCCCN

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

InChI 1/C41H58N6O5/c1-28(2)35(39(50)44-27-32-21-13-7-14-22-32)47-41(52)37(43-26-31-19-11-6-12-20-31)38(49)33(25-30-17-9-5-10-18-30)45-40(51)36(29(3)4)46-34(48)23-15-8-16-24-42/h5-7,9-14,17-22,28-29,33,35-38,43,49H,8,15-16,23-27,42H2,1-4H3,(H,44,50)(H,45,51)(H,46,48)(H,47,52)/f/h44-47H

InChI_3D 1S/C41H58N6O5/c1-28(2)35(39(50)44-27-32-21-13-7-14-22-32)47-41(52)37(43-26-31-19-11-6-12-20-31)38(49)33(25-30-17-9-5-10-18-30)45-40(51)36(29(3)4)46-34(48)23-15-8-16-24-42/h5-7,9-14,17-22,28-29,33,35-38,43,49H,8,15-16,23-27,42H2,1-4H3,(H,44,50)(H,45,51)(H,46,48)(H,47,52)/t33-,35-,36-,37+,38+/m0/s1

AuxInfo 1/1/N:23,24,25,26,1,3,2,32,4,5,8,9,6,7,31,33,10,11,14,15,12,13,30,34,27,29,28,38,39,16,18,17,40,19,35,37,36,41,20,22,21,42,47,43,46,44,45,48,52,49,51,50/E:(1,2)(3,4)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;;;;s16;s17;s18;s19;s30;s31;s32;s33;s20;s21;s22;s23s24s35;s25s26s37;s27;s36s40;s34;s20s28;s19s37;s21s35;s22s40;s29s36;d19;d20;d21;d22;s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s42;s43;s44;s45;s46;s47;s52;/rC:;3.366,13.1368,0;-3.0052,10.2335,0;-.8675,.4975,0;.8675,.4975,0;2.4985,12.6393,0;4.2335,12.6393,0;-2.0052,10.2364,0;-3.5077,9.3689,0;-.8675,1.5027,0;.8675,1.5027,0;2.4985,11.6341,0;4.2335,11.6341,0;-1.5026,9.3659,0;-3.0051,8.4984,0;0,2.0104,0;3.366,11.1264,0;-2,8.4925,0;-3.366,2.3944,0;2.5,8.6264,0;1,6.7604,0;-1.5,3.8944,0;3.5,6.6264,0;2.5,5.6264,0;-3.5,4.8944,0;-4.5,3.8944,0;0,3.7604,0;3.366,10.1264,0;-1.5,7.6264,0;-3.366,1.3944,0;-3.366,.3944,0;-3.366,-.6056,0;-3.366,-1.6056,0;-3.366,-2.6056,0;2.5,7.6264,0;0,6.7604,0;-2.5,3.8944,0;2.5,6.6264,0;-3.5,3.8944,0;0,4.7604,0;0,5.7604,0;-3.366,-3.6056,0;3.366,9.1264,0;-2.5,2.8944,0;1.5,7.6264,0;-1,4.7604,0;-1,6.7604,0;-4.2321,2.8944,0;1.634,9.1264,0;1.5,5.8944,0;-1,3.0283,0;1,5.7604,0;0,-.5,0;3.366,13.6368,0;-3.2552,10.6665,0;-1.3001,.2469,0;1.3001,.2469,0;2.0659,12.89,0;4.6662,12.89,0;-1.7558,10.6698,0;-4.0077,9.3696,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0648,11.3854,0;4.6673,11.3854,0;-1.0026,9.3674,0;-3.2564,8.0661,0;3.5,7.1264,0;3.5,6.1264,0;4,6.6264,0;3,5.6264,0;2,5.6264,0;2.5,5.1264,0;-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;-.5,3.7604,0;.5,3.7604,0;2.866,10.1264,0;3.866,10.1264,0;-1.067,7.8764,0;-1.933,7.3764,0;-3.866,1.3944,0;-2.866,1.3944,0;-3.866,.3944,0;-2.866,.3944,0;-3.866,-.6056,0;-2.866,-.6056,0;-3.866,-1.6056,0;-2.866,-1.6056,0;-3.866,-2.6056,0;-2.866,-2.6056,0;3,7.6264,0;0,7.2604,0;-2.5,4.3944,0;2,6.6264,0;-3.5,3.3944,0;.5,4.7604,0;-.5,5.7604,0;-3.799,-3.8556,0;-2.933,-3.8556,0;3.799,8.8764,0;-2.067,2.6444,0;1.25,8.0594,0;-1.25,5.1934,0;-1.25,6.3274,0;1.25,5.3274,0;

Duplicates CHEMBL100944_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100944_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100944_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100944_p0.sdf

Formula	C₄₁H₅₈N₆O₅
MW	714.95
InChIKey	NNIGRBMKHHHZSZ-CTWMIZMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	52
Number_Rings	3
Number_Bonds	112
Rotat_Bonds	27
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	11
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	5.03
logP	6.0051
PSA	174.68
MR	204.814
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.17061
PM7_Total_Energy_ev	-8414.41007
PM7_Electronic_Energy_ev	-106302.34521
PM7_Dipole_Debye	5.23582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	-0.056
PM7_COSMO_Area_square_ang	687.39
PM7_COSMO_Volue_cubic_ang	952.56
PM7_Electron_Affinity_ev	0.056
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	9.15
PM7_Global_Hardness_ev	4.575
PM7_Global_Softness_ev	0.2185792349726776
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.14375
PM7_Electrophilicity_ev	2.343842732240437
OPENEYE_Name	6-amino-~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-3-(benzylamino)-4-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]hexanamide
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCc3ccccc3)O)NC(=O)C(C(C)C)NC(=O)CCCCCN
Canonical_SMILES	NCCCCCC(=O)N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)NCc1ccccc1)O)Cc1ccccc1)C(C)C
InChI	1/C41H58N6O5/c1-28(2)35(39(50)44-27-32-21-13-7-14-22-32)47-41(52)37(43-26-31-19-11-6-12-20-31)38(49)33(25-30-17-9-5-10-18-30)45-40(51)36(29(3)4)46-34(48)23-15-8-16-24-42/h5-7,9-14,17-22,28-29,33,35-38,43,49H,8,15-16,23-27,42H2,1-4H3,(H,44,50)(H,45,51)(H,46,48)(H,47,52)/f/h44-47H
InChI_3D	1S/C41H58N6O5/c1-28(2)35(39(50)44-27-32-21-13-7-14-22-32)47-41(52)37(43-26-31-19-11-6-12-20-31)38(49)33(25-30-17-9-5-10-18-30)45-40(51)36(29(3)4)46-34(48)23-15-8-16-24-42/h5-7,9-14,17-22,28-29,33,35-38,43,49H,8,15-16,23-27,42H2,1-4H3,(H,44,50)(H,45,51)(H,46,48)(H,47,52)/t33-,35-,36-,37+,38+/m0/s1
AuxInfo	1/1/N:23,24,25,26,1,3,2,32,4,5,8,9,6,7,31,33,10,11,14,15,12,13,30,34,27,29,28,38,39,16,18,17,40,19,35,37,36,41,20,22,21,42,47,43,46,44,45,48,52,49,51,50/E:(1,2)(3,4)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;;;;s16;s17;s18;s19;s30;s31;s32;s33;s20;s21;s22;s23s24s35;s25s26s37;s27;s36s40;s34;s20s28;s19s37;s21s35;s22s40;s29s36;d19;d20;d21;d22;s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s42;s43;s44;s45;s46;s47;s52;/rC:;3.366,13.1368,0;-3.0052,10.2335,0;-.8675,.4975,0;.8675,.4975,0;2.4985,12.6393,0;4.2335,12.6393,0;-2.0052,10.2364,0;-3.5077,9.3689,0;-.8675,1.5027,0;.8675,1.5027,0;2.4985,11.6341,0;4.2335,11.6341,0;-1.5026,9.3659,0;-3.0051,8.4984,0;0,2.0104,0;3.366,11.1264,0;-2,8.4925,0;-3.366,2.3944,0;2.5,8.6264,0;1,6.7604,0;-1.5,3.8944,0;3.5,6.6264,0;2.5,5.6264,0;-3.5,4.8944,0;-4.5,3.8944,0;0,3.7604,0;3.366,10.1264,0;-1.5,7.6264,0;-3.366,1.3944,0;-3.366,.3944,0;-3.366,-.6056,0;-3.366,-1.6056,0;-3.366,-2.6056,0;2.5,7.6264,0;0,6.7604,0;-2.5,3.8944,0;2.5,6.6264,0;-3.5,3.8944,0;0,4.7604,0;0,5.7604,0;-3.366,-3.6056,0;3.366,9.1264,0;-2.5,2.8944,0;1.5,7.6264,0;-1,4.7604,0;-1,6.7604,0;-4.2321,2.8944,0;1.634,9.1264,0;1.5,5.8944,0;-1,3.0283,0;1,5.7604,0;0,-.5,0;3.366,13.6368,0;-3.2552,10.6665,0;-1.3001,.2469,0;1.3001,.2469,0;2.0659,12.89,0;4.6662,12.89,0;-1.7558,10.6698,0;-4.0077,9.3696,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0648,11.3854,0;4.6673,11.3854,0;-1.0026,9.3674,0;-3.2564,8.0661,0;3.5,7.1264,0;3.5,6.1264,0;4,6.6264,0;3,5.6264,0;2,5.6264,0;2.5,5.1264,0;-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;-.5,3.7604,0;.5,3.7604,0;2.866,10.1264,0;3.866,10.1264,0;-1.067,7.8764,0;-1.933,7.3764,0;-3.866,1.3944,0;-2.866,1.3944,0;-3.866,.3944,0;-2.866,.3944,0;-3.866,-.6056,0;-2.866,-.6056,0;-3.866,-1.6056,0;-2.866,-1.6056,0;-3.866,-2.6056,0;-2.866,-2.6056,0;3,7.6264,0;0,7.2604,0;-2.5,4.3944,0;2,6.6264,0;-3.5,3.3944,0;.5,4.7604,0;-.5,5.7604,0;-3.799,-3.8556,0;-2.933,-3.8556,0;3.799,8.8764,0;-2.067,2.6444,0;1.25,8.0594,0;-1.25,5.1934,0;-1.25,6.3274,0;1.25,5.3274,0;
Duplicates	CHEMBL100944_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100944_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100944_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100944_p0.sdf