CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112180_p7 (13332)

Formula C₃₆H₄₂N₄O₆

MW 626.75

InChIKey MTAVQVITWBDOLI-LHJOIZJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.3

logP 4.0423

PSA 149.49

MR 181.173

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.27362

PM7_Total_Energy_ev -7505.23266

PM7_Electronic_Energy_ev -83413.33867

PM7_Dipole_Debye 15.12635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.913

PM7_LUMO_Energy_ev -1.644

PM7_COSMO_Area_square_ang 599.52

PM7_COSMO_Volue_cubic_ang 811.66

PM7_Electron_Affinity_ev 1.644

PM7_Ionization_Energy_ev 8.913

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -5.2785

PM7_Electronigativity_ev 5.2785

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 3.833066756087495

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

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

Canonical_SMILES CC(C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H]([NH2+][C@@H](C(=O)O)CCCCN1C(=O)c2c(C1=O)cccc2)CCc1ccccc1)C

InChI 1/C36H42N4O6/c1-24(2)23-31(33(42)37-26-15-7-4-8-16-26)39-32(41)29(21-20-25-13-5-3-6-14-25)38-30(36(45)46)19-11-12-22-40-34(43)27-17-9-10-18-28(27)35(40)44/h3-10,13-18,24,29-31,38H,11-12,19-23H2,1-2H3,(H,37,42)(H,39,41)(H,45,46)/f/h37-39H

InChI_3D 1S/C36H42N4O6/c1-24(2)23-31(33(42)37-26-15-7-4-8-16-26)39-32(41)29(21-20-25-13-5-3-6-14-25)38-30(36(45)46)19-11-12-22-40-34(43)27-17-9-10-18-28(27)35(40)44/h3-10,13-18,24,29-31,38H,11-12,19-23H2,1-2H3,(H,37,42)(H,39,41)(H,45,46)/p+1/t29-,30+,31-/m0/s1

AuxInfo 1/1/N:24,25,1,2,5,6,7,8,3,4,28,29,11,12,13,14,9,10,30,26,27,32,31,36,17,18,15,16,34,35,33,22,21,19,20,23,38,40,39,37,44,43,41,42,45,46/E:(1,2)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(27,28)(34,35)(43,44)(45,46)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;s15;s16;;;;;;s17;s26;;s28;s28;;s29;s21s31;s22s27;s23s30;s24s25s31;s19s20s32;s18s21;s22s33;s34s35;d19;d20;d21;d22;d23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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:15.2962,-.5029,0;4.9096,-3.8695,0;;0,-1.0058,0;14.7986,.3646,0;14.7988,-1.3704,0;5.407,-3.002,0;5.4071,-4.737,0;.868,.5079,0;.868,-1.5037,0;13.7934,.3645,0;13.7936,-1.3705,0;6.4122,-3.0019,0;6.4123,-4.7369,0;1.736,0,0;1.736,-1.0071,0;13.2858,-.503,0;6.92,-3.8694,0;2.6938,.311,0;2.6938,-1.3184,0;8.4199,-3.0033,0;10.2859,-1.5032,0;8.2857,.4967,0;11.42,-4.0031,0;12.4199,-3.0031,0;12.2858,-.5031,0;11.2858,-.5031,0;6.2858,-.5034,0;5.2858,-.5035,0;7.2858,-.5034,0;10.4199,-3.0032,0;4.2858,-.5035,0;9.4199,-3.0032,0;10.2858,-.5032,0;8.2858,-.5033,0;11.4199,-3.0031,0;3.2858,-.5036,0;7.92,-3.8694,0;9.4199,-2.0032,0;9.2858,-.5032,0;3.0029,1.262,0;3.0028,-2.2695,0;7.9199,-2.1373,0;11.1519,-2.0031,0;7.4197,.9966,0;9.1517,.9967,0;15.7962,-.5029,0;4.4096,-3.8696,0;-.4337,.2487,0;-.4327,-1.2564,0;15.0493,.7972,0;15.0494,-1.8031,0;5.1564,-2.5694,0;5.1565,-5.1697,0;.868,1.0079,0;.8677,-2.0037,0;13.5447,.7982,0;13.5449,-1.8042,0;6.6609,-2.5682,0;6.6611,-5.1707,0;10.92,-4.0032,0;11.92,-4.0031,0;11.42,-4.5031,0;12.42,-3.5031,0;12.4199,-2.5031,0;12.9199,-3.003,0;12.2858,-.0031,0;12.2858,-1.0031,0;11.2858,-.0031,0;11.2858,-1.0031,0;6.2858,-1.0034,0;6.2858,-.0034,0;5.2858,-1.0035,0;5.2858,-.0035,0;7.2858,-1.0034,0;7.2858,-.0034,0;10.42,-3.5032,0;10.4199,-2.5032,0;4.2858,-1.0035,0;4.2858,-.0035,0;9.42,-3.5032,0;10.2858,-.0032,0;8.2858,-1.0033,0;11.4199,-2.5031,0;8.17,-4.3024,0;8.9868,-1.7533,0;9.2858,-.0032,0;9.2858,-1.0032,0;

Duplicates CHEMBL112180_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112180_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112180_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112180_p7.sdf

Formula	C₃₆H₄₂N₄O₆
MW	626.75
InChIKey	MTAVQVITWBDOLI-LHJOIZJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.3
logP	4.0423
PSA	149.49
MR	181.173
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.27362
PM7_Total_Energy_ev	-7505.23266
PM7_Electronic_Energy_ev	-83413.33867
PM7_Dipole_Debye	15.12635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.913
PM7_LUMO_Energy_ev	-1.644
PM7_COSMO_Area_square_ang	599.52
PM7_COSMO_Volue_cubic_ang	811.66
PM7_Electron_Affinity_ev	1.644
PM7_Ionization_Energy_ev	8.913
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-5.2785
PM7_Electronigativity_ev	5.2785
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	3.833066756087495
OPENEYE_Name	(2~{R})-6-(1,3-dioxoisoindolin-2-yl)-2-[[(1~{S})-1-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-3-phenyl-propyl]ammonio]hexanoate
SMILES	c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)[NH2+]C(C(=O)[O-])CCCCN3C(=O)c4ccccc4C3=O
Canonical_SMILES	CC(C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H]([NH2+][C@@H](C(=O)O)CCCCN1C(=O)c2c(C1=O)cccc2)CCc1ccccc1)C
InChI	1/C36H42N4O6/c1-24(2)23-31(33(42)37-26-15-7-4-8-16-26)39-32(41)29(21-20-25-13-5-3-6-14-25)38-30(36(45)46)19-11-12-22-40-34(43)27-17-9-10-18-28(27)35(40)44/h3-10,13-18,24,29-31,38H,11-12,19-23H2,1-2H3,(H,37,42)(H,39,41)(H,45,46)/f/h37-39H
InChI_3D	1S/C36H42N4O6/c1-24(2)23-31(33(42)37-26-15-7-4-8-16-26)39-32(41)29(21-20-25-13-5-3-6-14-25)38-30(36(45)46)19-11-12-22-40-34(43)27-17-9-10-18-28(27)35(40)44/h3-10,13-18,24,29-31,38H,11-12,19-23H2,1-2H3,(H,37,42)(H,39,41)(H,45,46)/p+1/t29-,30+,31-/m0/s1
AuxInfo	1/1/N:24,25,1,2,5,6,7,8,3,4,28,29,11,12,13,14,9,10,30,26,27,32,31,36,17,18,15,16,34,35,33,22,21,19,20,23,38,40,39,37,44,43,41,42,45,46/E:(1,2)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(27,28)(34,35)(43,44)(45,46)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;s15;s16;;;;;;s17;s26;;s28;s28;;s29;s21s31;s22s27;s23s30;s24s25s31;s19s20s32;s18s21;s22s33;s34s35;d19;d20;d21;d22;d23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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:15.2962,-.5029,0;4.9096,-3.8695,0;;0,-1.0058,0;14.7986,.3646,0;14.7988,-1.3704,0;5.407,-3.002,0;5.4071,-4.737,0;.868,.5079,0;.868,-1.5037,0;13.7934,.3645,0;13.7936,-1.3705,0;6.4122,-3.0019,0;6.4123,-4.7369,0;1.736,0,0;1.736,-1.0071,0;13.2858,-.503,0;6.92,-3.8694,0;2.6938,.311,0;2.6938,-1.3184,0;8.4199,-3.0033,0;10.2859,-1.5032,0;8.2857,.4967,0;11.42,-4.0031,0;12.4199,-3.0031,0;12.2858,-.5031,0;11.2858,-.5031,0;6.2858,-.5034,0;5.2858,-.5035,0;7.2858,-.5034,0;10.4199,-3.0032,0;4.2858,-.5035,0;9.4199,-3.0032,0;10.2858,-.5032,0;8.2858,-.5033,0;11.4199,-3.0031,0;3.2858,-.5036,0;7.92,-3.8694,0;9.4199,-2.0032,0;9.2858,-.5032,0;3.0029,1.262,0;3.0028,-2.2695,0;7.9199,-2.1373,0;11.1519,-2.0031,0;7.4197,.9966,0;9.1517,.9967,0;15.7962,-.5029,0;4.4096,-3.8696,0;-.4337,.2487,0;-.4327,-1.2564,0;15.0493,.7972,0;15.0494,-1.8031,0;5.1564,-2.5694,0;5.1565,-5.1697,0;.868,1.0079,0;.8677,-2.0037,0;13.5447,.7982,0;13.5449,-1.8042,0;6.6609,-2.5682,0;6.6611,-5.1707,0;10.92,-4.0032,0;11.92,-4.0031,0;11.42,-4.5031,0;12.42,-3.5031,0;12.4199,-2.5031,0;12.9199,-3.003,0;12.2858,-.0031,0;12.2858,-1.0031,0;11.2858,-.0031,0;11.2858,-1.0031,0;6.2858,-1.0034,0;6.2858,-.0034,0;5.2858,-1.0035,0;5.2858,-.0035,0;7.2858,-1.0034,0;7.2858,-.0034,0;10.42,-3.5032,0;10.4199,-2.5032,0;4.2858,-1.0035,0;4.2858,-.0035,0;9.42,-3.5032,0;10.2858,-.0032,0;8.2858,-1.0033,0;11.4199,-2.5031,0;8.17,-4.3024,0;8.9868,-1.7533,0;9.2858,-.0032,0;9.2858,-1.0032,0;
Duplicates	CHEMBL112180_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112180_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112180_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112180_p7.sdf