CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101791 (1925)

Formula C₂₇H₄₄N₄O₅

MW 504.67

InChIKey TZAPOJSPYZNJDT-RDLVCOQVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 80

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.16

logP 4.6379

PSA 125.63

MR 141.067

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.8302

PM7_Total_Energy_ev -6134.84391

PM7_Electronic_Energy_ev -63592.70458

PM7_Dipole_Debye 1.69793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev 0.225

PM7_COSMO_Area_square_ang 518.89

PM7_COSMO_Volue_cubic_ang 687.08

PM7_Electron_Affinity_ev -0.225

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 9.665

PM7_Global_Hardness_ev 4.8325

PM7_Global_Softness_ev 0.20693222969477496

PM7_Chemical_Potential_ev -4.6075

PM7_Electronigativity_ev 4.6075

PM7_Back_Donation_Energy_ev -1.208125

PM7_Electrophilicity_ev 2.196487972064149

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-1-[[(1~{S})-1-(ethylcarbamoyl)butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NCC)CCC)CC(C)C)NC(=O)OC(C)(C)C

Canonical_SMILES CCC[C@@H](C(=O)NCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC(C)C

InChI 1/C27H44N4O5/c1-8-13-20(23(32)28-9-2)29-24(33)21(16-18(3)4)30-25(34)22(17-19-14-11-10-12-15-19)31-26(35)36-27(5,6)7/h10-12,14-15,18,20-22H,8-9,13,16-17H2,1-7H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)/f/h28-31H

InChI_3D 1S/C27H44N4O5/c1-8-13-20(23(32)28-9-2)29-24(33)21(16-18(3)4)30-25(34)22(17-19-14-11-10-12-15-19)31-26(35)36-27(5,6)7/h10-12,14-15,18,20-22H,8-9,13,16-17H2,1-7H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)/t20-,21-,22-/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,16,17,19,22,1,2,3,20,4,5,21,18,26,6,23,25,24,7,9,8,10,27,28,29,30,31,32,34,33,35,36/E:(3,4)(5,6,7)(11,12)(14,15)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;s6;s11;s19;;s12;s7s20;s8s18;s9s21;s13s14s21;s15s16s17;s7s22;s9s23;s8s25;s10s24;d7;d8;d9;d10;s10s27;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s28;s29;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.366,9.1264,0;0,5.7604,0;1.866,7.2604,0;-1.5,3.8944,0;5.366,7.1264,0;4.232,11.6264,0;-1.134,8.2604,0;-2.134,7.2604,0;-3.5,2.1623,0;-2.134,2.5283,0;-3.866,3.5283,0;0,3.7604,0;4.366,7.1264,0;3.366,7.1264,0;-.134,7.2604,0;4.232,10.6264,0;3.366,8.1264,0;0,4.7604,0;.866,7.2604,0;-1.134,7.2604,0;-3,3.0283,0;4.232,9.6264,0;2.366,8.1264,0;.866,6.2604,0;-1,4.7604,0;2.5,9.6264,0;-.866,6.2604,0;2.366,6.3944,0;-1,3.0283,0;-2.5,3.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.366,7.6264,0;5.366,6.6264,0;5.866,7.1264,0;4.732,11.6264,0;3.732,11.6264,0;4.232,12.1264,0;-1.634,8.2604,0;-.634,8.2604,0;-1.134,8.7604,0;-2.134,7.7604,0;-2.134,6.7604,0;-2.634,7.2604,0;-3.933,2.4123,0;-3.067,1.9123,0;-3.75,1.7293,0;-2.384,2.0953,0;-1.884,2.9614,0;-1.701,2.2783,0;-3.616,3.9614,0;-4.116,3.0953,0;-4.299,3.7783,0;-.5,3.7604,0;.5,3.7604,0;4.366,6.6264,0;4.366,7.6264,0;2.866,7.1264,0;3.366,6.6264,0;-.134,6.7604,0;-.134,7.7604,0;3.732,10.6264,0;4.732,10.6264,0;3.866,8.1264,0;.5,4.7604,0;.866,7.7604,0;-1.134,6.7604,0;4.6651,9.3764,0;2.116,8.5594,0;1.299,6.0104,0;-1.25,5.1934,0;

Duplicates CHEMBL101791;CHEMBL327974

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101791.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101791.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101791.sdf

Formula	C₂₇H₄₄N₄O₅
MW	504.67
InChIKey	TZAPOJSPYZNJDT-RDLVCOQVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	80
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.16
logP	4.6379
PSA	125.63
MR	141.067
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.8302
PM7_Total_Energy_ev	-6134.84391
PM7_Electronic_Energy_ev	-63592.70458
PM7_Dipole_Debye	1.69793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	0.225
PM7_COSMO_Area_square_ang	518.89
PM7_COSMO_Volue_cubic_ang	687.08
PM7_Electron_Affinity_ev	-0.225
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	9.665
PM7_Global_Hardness_ev	4.8325
PM7_Global_Softness_ev	0.20693222969477496
PM7_Chemical_Potential_ev	-4.6075
PM7_Electronigativity_ev	4.6075
PM7_Back_Donation_Energy_ev	-1.208125
PM7_Electrophilicity_ev	2.196487972064149
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-1-[[(1~{S})-1-(ethylcarbamoyl)butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NCC)CCC)CC(C)C)NC(=O)OC(C)(C)C
Canonical_SMILES	CCC[C@@H](C(=O)NCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC(C)C
InChI	1/C27H44N4O5/c1-8-13-20(23(32)28-9-2)29-24(33)21(16-18(3)4)30-25(34)22(17-19-14-11-10-12-15-19)31-26(35)36-27(5,6)7/h10-12,14-15,18,20-22H,8-9,13,16-17H2,1-7H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)/f/h28-31H
InChI_3D	1S/C27H44N4O5/c1-8-13-20(23(32)28-9-2)29-24(33)21(16-18(3)4)30-25(34)22(17-19-14-11-10-12-15-19)31-26(35)36-27(5,6)7/h10-12,14-15,18,20-22H,8-9,13,16-17H2,1-7H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)/t20-,21-,22-/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,16,17,19,22,1,2,3,20,4,5,21,18,26,6,23,25,24,7,9,8,10,27,28,29,30,31,32,34,33,35,36/E:(3,4)(5,6,7)(11,12)(14,15)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;s6;s11;s19;;s12;s7s20;s8s18;s9s21;s13s14s21;s15s16s17;s7s22;s9s23;s8s25;s10s24;d7;d8;d9;d10;s10s27;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s28;s29;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.366,9.1264,0;0,5.7604,0;1.866,7.2604,0;-1.5,3.8944,0;5.366,7.1264,0;4.232,11.6264,0;-1.134,8.2604,0;-2.134,7.2604,0;-3.5,2.1623,0;-2.134,2.5283,0;-3.866,3.5283,0;0,3.7604,0;4.366,7.1264,0;3.366,7.1264,0;-.134,7.2604,0;4.232,10.6264,0;3.366,8.1264,0;0,4.7604,0;.866,7.2604,0;-1.134,7.2604,0;-3,3.0283,0;4.232,9.6264,0;2.366,8.1264,0;.866,6.2604,0;-1,4.7604,0;2.5,9.6264,0;-.866,6.2604,0;2.366,6.3944,0;-1,3.0283,0;-2.5,3.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.366,7.6264,0;5.366,6.6264,0;5.866,7.1264,0;4.732,11.6264,0;3.732,11.6264,0;4.232,12.1264,0;-1.634,8.2604,0;-.634,8.2604,0;-1.134,8.7604,0;-2.134,7.7604,0;-2.134,6.7604,0;-2.634,7.2604,0;-3.933,2.4123,0;-3.067,1.9123,0;-3.75,1.7293,0;-2.384,2.0953,0;-1.884,2.9614,0;-1.701,2.2783,0;-3.616,3.9614,0;-4.116,3.0953,0;-4.299,3.7783,0;-.5,3.7604,0;.5,3.7604,0;4.366,6.6264,0;4.366,7.6264,0;2.866,7.1264,0;3.366,6.6264,0;-.134,6.7604,0;-.134,7.7604,0;3.732,10.6264,0;4.732,10.6264,0;3.866,8.1264,0;.5,4.7604,0;.866,7.7604,0;-1.134,6.7604,0;4.6651,9.3764,0;2.116,8.5594,0;1.299,6.0104,0;-1.25,5.1934,0;
Duplicates	CHEMBL101791;CHEMBL327974
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101791.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101791.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101791.sdf