CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112147_p7 (13290)

Formula C₃₆H₄₄N₄O₅

MW 612.77

InChIKey XCJPWKHINIJNBZ-LHJOIZJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.46

logP 4.4021

PSA 132.42

MR 180.751

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.53204

PM7_Total_Energy_ev -7237.41811

PM7_Electronic_Energy_ev -84001.26985

PM7_Dipole_Debye 12.64695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 578.83

PM7_COSMO_Volue_cubic_ang 778.07

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -4.9075

PM7_Electronigativity_ev 4.9075

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 3.038167812539422

OPENEYE_Name (2~{R})-2-[[(1~{S})-1-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-3-phenyl-propyl]ammonio]-6-(1-oxoisoindolin-2-yl)hexanoate

SMILES c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)[NH2+]C(C(=O)[O-])CCCCN3C(=O)c4ccccc4C3

Canonical_SMILES CC(C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H]([NH2+][C@@H](C(=O)O)CCCCN1Cc2c(C1=O)cccc2)CCc1ccccc1)C

InChI 1/C36H44N4O5/c1-25(2)23-32(34(42)37-28-16-7-4-8-17-28)39-33(41)30(21-20-26-13-5-3-6-14-26)38-31(36(44)45)19-11-12-22-40-24-27-15-9-10-18-29(27)35(40)43/h3-10,13-18,25,30-32,38H,11-12,19-24H2,1-2H3,(H,37,42)(H,39,41)(H,44,45)/f/h37-39H

InChI_3D 1S/C36H44N4O5/c1-25(2)23-32(34(42)37-28-16-7-4-8-17-28)39-33(41)30(21-20-26-13-5-3-6-14-26)38-31(36(44)45)19-11-12-22-40-24-27-15-9-10-18-29(27)35(40)43/h3-10,13-18,25,30-32,38H,11-12,19-24H2,1-2H3,(H,37,42)(H,39,41)(H,44,45)/p+1/t30-,31+,32-/m0/s1

AuxInfo 1/1/N:24,25,1,2,5,6,7,8,4,3,28,29,11,12,10,13,14,9,30,26,27,32,31,23,36,17,16,18,15,34,35,33,21,20,19,22,38,40,39,37,43,42,41,44,45/E:(1,2)(5,6)(7,8)(13,14)(16,17)(44,45)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;s15;;;;s16;;;s17;s26;;s28;s28;;s29;s20s31;s21s27;s22s30;s24s25s31;s19s23s32;s18s20;s21s33;s34s35;d19;d20;d21;d22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s38;s39;s40;s40;/rC:16.0462,.5029,0;13.93,3.8688,0;;0,1.0058,0;15.5487,-.3646,0;15.5486,1.3704,0;13.4325,3.0013,0;13.4324,4.7363,0;.868,-.4979,0;.868,1.5137,0;14.5435,-.3646,0;14.5434,1.3704,0;12.4273,3.0013,0;12.4272,4.7363,0;1.736,-.0013,0;1.736,1.0058,0;14.0358,.5028,0;11.9196,3.8687,0;2.6938,-.3126,0;10.4196,3.0026,0;10.2857,1.5026,0;8.2859,-.4975,0;2.6938,1.3168,0;7.4196,4.0024,0;6.4196,3.0024,0;12.2858,.5027,0;11.2858,.5027,0;6.2858,.5024,0;5.2858,.5023,0;7.2858,.5024,0;8.4196,3.0025,0;4.2858,.5023,0;9.4196,3.0026,0;10.2858,.5026,0;8.2858,.5025,0;7.4196,3.0024,0;3.2858,.5022,0;10.9196,3.8687,0;9.4197,2.0026,0;9.2858,.5025,0;3.0028,-1.2637,0;10.9197,2.1366,0;11.1517,2.0027,0;7.4199,-.9976,0;9.1519,-.9975,0;16.5462,.503,0;14.43,3.8689,0;-.4327,-.2506,0;-.4337,1.2545,0;15.7994,-.7972,0;15.7993,1.8031,0;13.6832,2.5687,0;13.683,5.169,0;.8677,-.9979,0;.868,2.0137,0;14.2949,-.7984,0;14.2947,1.8041,0;12.1786,2.5675,0;12.1785,5.17,0;2.4905,1.7736,0;3.1268,1.5668,0;7.9196,4.0025,0;6.9196,4.0024,0;7.4195,4.5024,0;6.4196,3.5024,0;6.4197,2.5024,0;5.9196,3.0024,0;12.2858,.0027,0;12.2858,1.0027,0;11.2858,.0027,0;11.2858,1.0027,0;6.2858,.0024,0;6.2858,1.0024,0;5.2858,.0023,0;5.2858,1.0023,0;7.2858,1.0024,0;7.2858,.0024,0;8.4196,3.5025,0;8.4197,2.5025,0;4.2858,.0023,0;4.2858,1.0023,0;9.4196,3.5026,0;10.2858,.0026,0;8.2858,1.0025,0;7.4197,2.5024,0;10.6696,4.3017,0;8.9867,1.7525,0;9.2858,.0025,0;9.2858,1.0025,0;

Duplicates CHEMBL112147_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112147_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112147_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112147_p7.sdf

Formula	C₃₆H₄₄N₄O₅
MW	612.77
InChIKey	XCJPWKHINIJNBZ-LHJOIZJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.46
logP	4.4021
PSA	132.42
MR	180.751
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.53204
PM7_Total_Energy_ev	-7237.41811
PM7_Electronic_Energy_ev	-84001.26985
PM7_Dipole_Debye	12.64695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	578.83
PM7_COSMO_Volue_cubic_ang	778.07
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-4.9075
PM7_Electronigativity_ev	4.9075
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	3.038167812539422
OPENEYE_Name	(2~{R})-2-[[(1~{S})-1-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-3-phenyl-propyl]ammonio]-6-(1-oxoisoindolin-2-yl)hexanoate
SMILES	c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)[NH2+]C(C(=O)[O-])CCCCN3C(=O)c4ccccc4C3
Canonical_SMILES	CC(C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H]([NH2+][C@@H](C(=O)O)CCCCN1Cc2c(C1=O)cccc2)CCc1ccccc1)C
InChI	1/C36H44N4O5/c1-25(2)23-32(34(42)37-28-16-7-4-8-17-28)39-33(41)30(21-20-26-13-5-3-6-14-26)38-31(36(44)45)19-11-12-22-40-24-27-15-9-10-18-29(27)35(40)43/h3-10,13-18,25,30-32,38H,11-12,19-24H2,1-2H3,(H,37,42)(H,39,41)(H,44,45)/f/h37-39H
InChI_3D	1S/C36H44N4O5/c1-25(2)23-32(34(42)37-28-16-7-4-8-17-28)39-33(41)30(21-20-26-13-5-3-6-14-26)38-31(36(44)45)19-11-12-22-40-24-27-15-9-10-18-29(27)35(40)43/h3-10,13-18,25,30-32,38H,11-12,19-24H2,1-2H3,(H,37,42)(H,39,41)(H,44,45)/p+1/t30-,31+,32-/m0/s1
AuxInfo	1/1/N:24,25,1,2,5,6,7,8,4,3,28,29,11,12,10,13,14,9,30,26,27,32,31,23,36,17,16,18,15,34,35,33,21,20,19,22,38,40,39,37,43,42,41,44,45/E:(1,2)(5,6)(7,8)(13,14)(16,17)(44,45)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;s15;;;;s16;;;s17;s26;;s28;s28;;s29;s20s31;s21s27;s22s30;s24s25s31;s19s23s32;s18s20;s21s33;s34s35;d19;d20;d21;d22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s38;s39;s40;s40;/rC:16.0462,.5029,0;13.93,3.8688,0;;0,1.0058,0;15.5487,-.3646,0;15.5486,1.3704,0;13.4325,3.0013,0;13.4324,4.7363,0;.868,-.4979,0;.868,1.5137,0;14.5435,-.3646,0;14.5434,1.3704,0;12.4273,3.0013,0;12.4272,4.7363,0;1.736,-.0013,0;1.736,1.0058,0;14.0358,.5028,0;11.9196,3.8687,0;2.6938,-.3126,0;10.4196,3.0026,0;10.2857,1.5026,0;8.2859,-.4975,0;2.6938,1.3168,0;7.4196,4.0024,0;6.4196,3.0024,0;12.2858,.5027,0;11.2858,.5027,0;6.2858,.5024,0;5.2858,.5023,0;7.2858,.5024,0;8.4196,3.0025,0;4.2858,.5023,0;9.4196,3.0026,0;10.2858,.5026,0;8.2858,.5025,0;7.4196,3.0024,0;3.2858,.5022,0;10.9196,3.8687,0;9.4197,2.0026,0;9.2858,.5025,0;3.0028,-1.2637,0;10.9197,2.1366,0;11.1517,2.0027,0;7.4199,-.9976,0;9.1519,-.9975,0;16.5462,.503,0;14.43,3.8689,0;-.4327,-.2506,0;-.4337,1.2545,0;15.7994,-.7972,0;15.7993,1.8031,0;13.6832,2.5687,0;13.683,5.169,0;.8677,-.9979,0;.868,2.0137,0;14.2949,-.7984,0;14.2947,1.8041,0;12.1786,2.5675,0;12.1785,5.17,0;2.4905,1.7736,0;3.1268,1.5668,0;7.9196,4.0025,0;6.9196,4.0024,0;7.4195,4.5024,0;6.4196,3.5024,0;6.4197,2.5024,0;5.9196,3.0024,0;12.2858,.0027,0;12.2858,1.0027,0;11.2858,.0027,0;11.2858,1.0027,0;6.2858,.0024,0;6.2858,1.0024,0;5.2858,.0023,0;5.2858,1.0023,0;7.2858,1.0024,0;7.2858,.0024,0;8.4196,3.5025,0;8.4197,2.5025,0;4.2858,.0023,0;4.2858,1.0023,0;9.4196,3.5026,0;10.2858,.0026,0;8.2858,1.0025,0;7.4197,2.5024,0;10.6696,4.3017,0;8.9867,1.7525,0;9.2858,.0025,0;9.2858,1.0025,0;
Duplicates	CHEMBL112147_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112147_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112147_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112147_p7.sdf