CompChem-Database: details for selected entry

CHEMBL100479_p7 (499)

FormulaC28H30ClN3O3
MW492.02
InChIKeyDMLHABDABMJTJN-MTTPVDACNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms66
Number_Heavy_Atoms35
Number_Rings4
Number_Bonds69
Rotat_Bonds10
Unbranched_Chain1
Chiral_Centers1
ONatoms6
HB_Donor3
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP4.78
logP4.661
PSA74.08
MR147.229
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-54.25677
PM7_Total_Energy_ev-5554.68049
PM7_Electronic_Energy_ev-55899.61546
PM7_Dipole_Debye11.20482
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.897
PM7_LUMO_Energy_ev-0.667
PM7_COSMO_Area_square_ang453.03
PM7_COSMO_Volue_cubic_ang593.27
PM7_Electron_Affinity_ev0.667
PM7_Ionization_Energy_ev8.897
PM7_Energy_Gap_ev8.23
PM7_Global_Hardness_ev4.115
PM7_Global_Softness_ev0.24301336573511542
PM7_Chemical_Potential_ev-4.782
PM7_Electronigativity_ev4.782
PM7_Back_Donation_Energy_ev-1.02875
PM7_Electrophilicity_ev2.778556986634265
OPENEYE_Name(2~{S})-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[(4-methylpiperazin-1-ium-1-yl)methyl]phenyl]phenyl]propanoate
SMILESc1ccc(c(c1)c2ccc(cc2)CC(C(=O)[O-])NC(=O)c3ccccc3Cl)C[NH+]4CCN(CC4)C
Canonical_SMILESCN1CC[NH+](CC1)Cc1ccccc1c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1ccccc1Cl
InChI1/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_3D1S/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
AuxInfo1/1/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;
DuplicatesCHEMBL100479_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