CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100479_p7 (499)

Formula C₂₈H₃₀ClN₃O₃

MW 492.02

InChIKey DMLHABDABMJTJN-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 4.661

PSA 74.08

MR 147.229

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.25677

PM7_Total_Energy_ev -5554.68049

PM7_Electronic_Energy_ev -55899.61546

PM7_Dipole_Debye 11.20482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 453.03

PM7_COSMO_Volue_cubic_ang 593.27

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 8.23

PM7_Global_Hardness_ev 4.115

PM7_Global_Softness_ev 0.24301336573511542

PM7_Chemical_Potential_ev -4.782

PM7_Electronigativity_ev 4.782

PM7_Back_Donation_Energy_ev -1.02875

PM7_Electrophilicity_ev 2.778556986634265

OPENEYE_Name (2~{S})-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[(4-methylpiperazin-1-ium-1-yl)methyl]phenyl]phenyl]propanoate

SMILES c1ccc(c(c1)c2ccc(cc2)CC(C(=O)[O-])NC(=O)c3ccccc3Cl)C[NH+]4CCN(CC4)C

Canonical_SMILES CN1CC[NH+](CC1)Cc1ccccc1c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1ccccc1Cl

InChI 1/C28H30ClN3O3/c1-31-14-16-32(17-15-31)19-22-6-2-3-7-23(22)21-12-10-20(11-13-21)18-26(28(34)35)30-27(33)24-8-4-5-9-25(24)29/h2-13,26H,14-19H2,1H3,(H,30,33)(H,34,35)/f/h30,32H

InChI_3D 1S/C28H30ClN3O3/c1-31-14-16-32(17-15-31)19-22-6-2-3-7-23(22)21-12-10-20(11-13-21)18-26(28(34)35)30-27(33)24-8-4-5-9-25(24)29/h2-13,26H,14-19H2,1H3,(H,30,33)(H,34,35)/p+1/t26-/m0/s1

AuxInfo 1/1/N:25,3,1,2,4,9,5,8,12,10,11,6,7,21,22,23,24,26,27,16,13,17,14,15,18,28,19,20,35,31,29,30,32,33,34/E:(10,11)(12,13)(14,15)(16,17)(34,35)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOO-ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3;d6;s7;s4;s6d7;d5s13;d8;s10d11;d9s14;d12s15;s15;;;;s21;s22;;s16;s17;s20s26;s21s22s25;s23s24s27;s19s28;d19;d20;s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s31;s30;/rC:-2.1995,5.1534,0;9.346,4.5946,0;-2.5425,4.214,0;9.689,5.534,0;-1.2156,5.3318,0;1.7983,4.1105,0;1.4887,5.8176,0;8.362,4.4162,0;-1.8949,3.4452,0;2.7874,4.2899,0;2.4777,5.997,0;9.0413,6.3027,0;1.154,4.8753,0;-.5679,4.563,0;7.7144,5.1849,0;3.1321,5.234,0;-.9043,3.6158,0;8.0508,6.1321,0;6.7305,5.0065,0;4.9215,6.5749,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;4.116,5.4125,0;-.2601,2.851,0;5.1,5.5909,0;.8674,-.4976,0;.8674,1.5126,0;6.0839,5.7694,0;6.393,4.0651,0;3.9802,6.9123,0;5.6844,7.2214,0;7.4065,6.8969,0;-2.5217,5.5358,0;9.6681,4.2122,0;-3.0349,4.1269,0;10.1813,5.621,0;-1.0461,5.8022,0;1.6289,3.6401,0;1.1649,6.1986,0;8.1926,3.9457,0;-2.0664,2.9755,0;3.1095,3.9075,0;2.6451,6.4682,0;9.2128,6.7724,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;4.2053,4.9205,0;4.0268,5.9045,0;.1223,3.1731,0;-.6425,2.5289,0;5.1892,5.099,0;6.2527,6.2401,0;1.1895,1.895,0;

Duplicates CHEMBL100479_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100479_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100479_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100479_p7.sdf

Formula	C₂₈H₃₀ClN₃O₃
MW	492.02
InChIKey	DMLHABDABMJTJN-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	4.661
PSA	74.08
MR	147.229
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.25677
PM7_Total_Energy_ev	-5554.68049
PM7_Electronic_Energy_ev	-55899.61546
PM7_Dipole_Debye	11.20482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	453.03
PM7_COSMO_Volue_cubic_ang	593.27
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	8.23
PM7_Global_Hardness_ev	4.115
PM7_Global_Softness_ev	0.24301336573511542
PM7_Chemical_Potential_ev	-4.782
PM7_Electronigativity_ev	4.782
PM7_Back_Donation_Energy_ev	-1.02875
PM7_Electrophilicity_ev	2.778556986634265
OPENEYE_Name	(2~{S})-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[(4-methylpiperazin-1-ium-1-yl)methyl]phenyl]phenyl]propanoate
SMILES	c1ccc(c(c1)c2ccc(cc2)CC(C(=O)[O-])NC(=O)c3ccccc3Cl)C[NH+]4CCN(CC4)C
Canonical_SMILES	CN1CC[NH+](CC1)Cc1ccccc1c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1ccccc1Cl
InChI	1/C28H30ClN3O3/c1-31-14-16-32(17-15-31)19-22-6-2-3-7-23(22)21-12-10-20(11-13-21)18-26(28(34)35)30-27(33)24-8-4-5-9-25(24)29/h2-13,26H,14-19H2,1H3,(H,30,33)(H,34,35)/f/h30,32H
InChI_3D	1S/C28H30ClN3O3/c1-31-14-16-32(17-15-31)19-22-6-2-3-7-23(22)21-12-10-20(11-13-21)18-26(28(34)35)30-27(33)24-8-4-5-9-25(24)29/h2-13,26H,14-19H2,1H3,(H,30,33)(H,34,35)/p+1/t26-/m0/s1
AuxInfo	1/1/N:25,3,1,2,4,9,5,8,12,10,11,6,7,21,22,23,24,26,27,16,13,17,14,15,18,28,19,20,35,31,29,30,32,33,34/E:(10,11)(12,13)(14,15)(16,17)(34,35)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOO-ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3;d6;s7;s4;s6d7;d5s13;d8;s10d11;d9s14;d12s15;s15;;;;s21;s22;;s16;s17;s20s26;s21s22s25;s23s24s27;s19s28;d19;d20;s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s31;s30;/rC:-2.1995,5.1534,0;9.346,4.5946,0;-2.5425,4.214,0;9.689,5.534,0;-1.2156,5.3318,0;1.7983,4.1105,0;1.4887,5.8176,0;8.362,4.4162,0;-1.8949,3.4452,0;2.7874,4.2899,0;2.4777,5.997,0;9.0413,6.3027,0;1.154,4.8753,0;-.5679,4.563,0;7.7144,5.1849,0;3.1321,5.234,0;-.9043,3.6158,0;8.0508,6.1321,0;6.7305,5.0065,0;4.9215,6.5749,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;4.116,5.4125,0;-.2601,2.851,0;5.1,5.5909,0;.8674,-.4976,0;.8674,1.5126,0;6.0839,5.7694,0;6.393,4.0651,0;3.9802,6.9123,0;5.6844,7.2214,0;7.4065,6.8969,0;-2.5217,5.5358,0;9.6681,4.2122,0;-3.0349,4.1269,0;10.1813,5.621,0;-1.0461,5.8022,0;1.6289,3.6401,0;1.1649,6.1986,0;8.1926,3.9457,0;-2.0664,2.9755,0;3.1095,3.9075,0;2.6451,6.4682,0;9.2128,6.7724,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;4.2053,4.9205,0;4.0268,5.9045,0;.1223,3.1731,0;-.6425,2.5289,0;5.1892,5.099,0;6.2527,6.2401,0;1.1895,1.895,0;
Duplicates	CHEMBL100479_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100479_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100479_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100479_p7.sdf