CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112100_p7 (13238)

Formula C₃₄H₄₃N₃O₄

MW 557.73

InChIKey ARJINTGTQBBVFK-RFRUAJOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.62

logP 5.0509

PSA 112.11

MR 165.86

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.0214

PM7_Total_Energy_ev -6496.62061

PM7_Electronic_Energy_ev -66890.59935

PM7_Dipole_Debye 7.62335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -0.471

PM7_COSMO_Area_square_ang 609.49

PM7_COSMO_Volue_cubic_ang 737.08

PM7_Electron_Affinity_ev 0.471

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 8.716

PM7_Global_Hardness_ev 4.358

PM7_Global_Softness_ev 0.22946305644791187

PM7_Chemical_Potential_ev -4.829

PM7_Electronigativity_ev 4.829

PM7_Back_Donation_Energy_ev -1.0895

PM7_Electrophilicity_ev 2.6754521569527308

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

SMILES c1ccc(cc1)CCCCC(C(=O)[O-])[NH2+]C(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)CCc3ccccc3

Canonical_SMILES CC(C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H]([NH2+][C@@H](C(=O)O)CCCCc1ccccc1)CCc1ccccc1)C

InChI 1/C34H43N3O4/c1-25(2)24-31(33(39)35-28-19-10-5-11-20-28)37-32(38)29(23-22-27-16-8-4-9-17-27)36-30(34(40)41)21-13-12-18-26-14-6-3-7-15-26/h3-11,14-17,19-20,25,29-31,36H,12-13,18,21-24H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)/f/h35-37H

InChI_3D 1S/C34H43N3O4/c1-25(2)24-31(33(39)35-28-19-10-5-11-20-28)37-32(38)29(23-22-27-16-8-4-9-17-27)36-30(34(40)41)21-13-12-18-26-14-6-3-7-15-26/h3-11,14-17,19-20,25,29-31,36H,12-13,18,21-24H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)/p+1/t29-,30+,31-/m0/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,7,8,9,26,28,10,11,12,13,24,14,15,29,25,27,30,34,16,17,18,32,33,31,20,19,21,35,37,36,39,38,40,41/E:(1,2)(6,7)(8,9)(10,11)(14,15)(16,17)(19,20)(40,41)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s16;s17;s24;s25;s26;s28;;s19s30;s20s27;s21s29;s22s23s30;s18s19;s20s31;s32s33;d19;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s37;/rC:;0,14.7708,0;-3.366,12.6548,0;-.8675,.4975,0;.8675,.4975,0;.8675,14.2733,0;-.8675,14.2733,0;-2.4985,12.1573,0;-4.2335,12.1573,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,13.2681,0;-.8675,13.2681,0;-2.4985,11.1521,0;-4.2335,11.1521,0;0,2.0104,0;0,12.7604,0;-3.366,10.6444,0;-2.5,9.1444,0;-1,9.0104,0;1,7.0104,0;-3.5,6.1444,0;-2.5,5.1444,0;0,3.0104,0;0,11.0104,0;0,4.0104,0;0,10.0104,0;0,5.0104,0;0,6.0104,0;-2.5,7.1444,0;-2.5,8.1444,0;0,9.0104,0;0,7.0104,0;-2.5,6.1444,0;-3.366,9.6444,0;-1.5,8.1444,0;0,8.0104,0;-1.634,9.6444,0;-1.5,9.8764,0;1.5,6.1444,0;1.5,7.8764,0;0,-.5,0;0,15.2708,0;-3.366,13.1548,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,14.5239,0;-1.3002,14.5239,0;-2.0659,12.4079,0;-4.6662,12.4079,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,13.0194,0;-1.3013,13.0194,0;-2.0648,10.9034,0;-4.6673,10.9034,0;-3.5,6.6444,0;-3.5,5.6444,0;-4,6.1444,0;-3,5.1444,0;-2,5.1444,0;-2.5,4.6444,0;.5,3.0104,0;-.5,3.0104,0;.5,11.0104,0;-.5,11.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,10.0104,0;-.5,10.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-2,7.1444,0;-3,7.1444,0;-3,8.1444,0;.5,9.0104,0;-.5,7.0104,0;-2,6.1444,0;-3.799,9.3944,0;-1.25,7.7114,0;.5,8.0104,0;-.5,8.0104,0;

Duplicates CHEMBL112100_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112100_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112100_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112100_p7.sdf

Formula	C₃₄H₄₃N₃O₄
MW	557.73
InChIKey	ARJINTGTQBBVFK-RFRUAJOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.62
logP	5.0509
PSA	112.11
MR	165.86
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.0214
PM7_Total_Energy_ev	-6496.62061
PM7_Electronic_Energy_ev	-66890.59935
PM7_Dipole_Debye	7.62335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-0.471
PM7_COSMO_Area_square_ang	609.49
PM7_COSMO_Volue_cubic_ang	737.08
PM7_Electron_Affinity_ev	0.471
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	8.716
PM7_Global_Hardness_ev	4.358
PM7_Global_Softness_ev	0.22946305644791187
PM7_Chemical_Potential_ev	-4.829
PM7_Electronigativity_ev	4.829
PM7_Back_Donation_Energy_ev	-1.0895
PM7_Electrophilicity_ev	2.6754521569527308
OPENEYE_Name	(2~{R})-2-[[(1~{S})-1-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-3-phenyl-propyl]ammonio]-6-phenyl-hexanoate
SMILES	c1ccc(cc1)CCCCC(C(=O)[O-])[NH2+]C(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)CCc3ccccc3
Canonical_SMILES	CC(C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H]([NH2+][C@@H](C(=O)O)CCCCc1ccccc1)CCc1ccccc1)C
InChI	1/C34H43N3O4/c1-25(2)24-31(33(39)35-28-19-10-5-11-20-28)37-32(38)29(23-22-27-16-8-4-9-17-27)36-30(34(40)41)21-13-12-18-26-14-6-3-7-15-26/h3-11,14-17,19-20,25,29-31,36H,12-13,18,21-24H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)/f/h35-37H
InChI_3D	1S/C34H43N3O4/c1-25(2)24-31(33(39)35-28-19-10-5-11-20-28)37-32(38)29(23-22-27-16-8-4-9-17-27)36-30(34(40)41)21-13-12-18-26-14-6-3-7-15-26/h3-11,14-17,19-20,25,29-31,36H,12-13,18,21-24H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)/p+1/t29-,30+,31-/m0/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,7,8,9,26,28,10,11,12,13,24,14,15,29,25,27,30,34,16,17,18,32,33,31,20,19,21,35,37,36,39,38,40,41/E:(1,2)(6,7)(8,9)(10,11)(14,15)(16,17)(19,20)(40,41)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s16;s17;s24;s25;s26;s28;;s19s30;s20s27;s21s29;s22s23s30;s18s19;s20s31;s32s33;d19;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s37;/rC:;0,14.7708,0;-3.366,12.6548,0;-.8675,.4975,0;.8675,.4975,0;.8675,14.2733,0;-.8675,14.2733,0;-2.4985,12.1573,0;-4.2335,12.1573,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,13.2681,0;-.8675,13.2681,0;-2.4985,11.1521,0;-4.2335,11.1521,0;0,2.0104,0;0,12.7604,0;-3.366,10.6444,0;-2.5,9.1444,0;-1,9.0104,0;1,7.0104,0;-3.5,6.1444,0;-2.5,5.1444,0;0,3.0104,0;0,11.0104,0;0,4.0104,0;0,10.0104,0;0,5.0104,0;0,6.0104,0;-2.5,7.1444,0;-2.5,8.1444,0;0,9.0104,0;0,7.0104,0;-2.5,6.1444,0;-3.366,9.6444,0;-1.5,8.1444,0;0,8.0104,0;-1.634,9.6444,0;-1.5,9.8764,0;1.5,6.1444,0;1.5,7.8764,0;0,-.5,0;0,15.2708,0;-3.366,13.1548,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,14.5239,0;-1.3002,14.5239,0;-2.0659,12.4079,0;-4.6662,12.4079,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,13.0194,0;-1.3013,13.0194,0;-2.0648,10.9034,0;-4.6673,10.9034,0;-3.5,6.6444,0;-3.5,5.6444,0;-4,6.1444,0;-3,5.1444,0;-2,5.1444,0;-2.5,4.6444,0;.5,3.0104,0;-.5,3.0104,0;.5,11.0104,0;-.5,11.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,10.0104,0;-.5,10.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-2,7.1444,0;-3,7.1444,0;-3,8.1444,0;.5,9.0104,0;-.5,7.0104,0;-2,6.1444,0;-3.799,9.3944,0;-1.25,7.7114,0;.5,8.0104,0;-.5,8.0104,0;
Duplicates	CHEMBL112100_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112100_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112100_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112100_p7.sdf