CompChem-Database: details for selected entry

CHEMBL100479_p0 (498)

FormulaC28H30ClN3O3
MW492.02
InChIKeyDMLHABDABMJTJN-WEFFJWEDNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms65
Number_Heavy_Atoms35
Number_Rings4
Number_Bonds68
Rotat_Bonds10
Unbranched_Chain1
Chiral_Centers1
ONatoms6
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP4.07
logP4.4468
PSA72.88
MR146.266
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-62.67451
PM7_Total_Energy_ev-5555.16784
PM7_Electronic_Energy_ev-55484.28345
PM7_Dipole_Debye4.92632
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.637
PM7_LUMO_Energy_ev-0.819
PM7_COSMO_Area_square_ang435.21
PM7_COSMO_Volue_cubic_ang618.75
PM7_Electron_Affinity_ev0.819
PM7_Ionization_Energy_ev8.637
PM7_Energy_Gap_ev7.818
PM7_Global_Hardness_ev3.909
PM7_Global_Softness_ev0.2558199027884369
PM7_Chemical_Potential_ev-4.728
PM7_Electronigativity_ev4.728
PM7_Back_Donation_Energy_ev-0.97725
PM7_Electrophilicity_ev2.8592970069071373
OPENEYE_Name(2~{S})-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]propanoic acid
SMILESc1ccc(c(c1)c2ccc(cc2)CC(C(=O)O)NC(=O)c3ccccc3Cl)CN4CCN(CC4)C
Canonical_SMILESCN1CCN(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/h30,34H
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)/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:25,3,1,2,4,9,5,8,12,10,11,6,7,21,22,23,24,26,27,16,13,17,14,15,18,28,19,20,35,31,29,30,32,34,33/E:(10,11)(12,13)(14,15)(16,17)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:.8674,5.523,0;-7.6027,-2.3427,0;1.7349,5.0255,0;-8.4702,-1.8452,0;-.0001,5.0255,0;-1.5183,2.1497,0;-2.3813,3.6549,0;-6.7352,-1.8452,0;1.7349,4.0203,0;-2.3903,1.6497,0;-3.2533,3.1548,0;-8.4702,-.84,0;-1.5182,3.1498,0;-.0001,4.0203,0;-6.7352,-.84,0;-3.2622,2.1497,0;.8674,3.5126,0;-7.6027,-.3323,0;-5.8677,-.3426,0;-5.4947,2.0223,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-4.1297,1.6523,0;.8674,2.5126,0;-4.9972,1.1548,0;.8674,-.4976,0;.8674,1.5126,0;-5.8647,.6574,0;-5.0031,-.8452,0;-4.9921,2.8869,0;-6.4947,2.0253,0;-7.6027,.6677,0;.8674,6.023,0;-7.6027,-2.8427,0;2.1676,5.2761,0;-8.9028,-2.0959,0;-.4327,5.2761,0;-1.0856,1.8991,0;-2.3791,4.1548,0;-6.3025,-2.0959,0;2.1686,3.7716,0;-2.3903,1.1497,0;-3.6849,3.4074,0;-8.9039,-.5913,0;-.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;-3.881,1.2185,0;-4.3785,2.086,0;1.3674,2.5126,0;.3674,2.5126,0;-4.7485,.7211,0;-6.297,.9087,0;-6.7434,2.459,0;
DuplicatesCHEMBL100479_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100479_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100479_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100479_p0.sdf