CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185407 (2527187)

Formula C₂₄H₁₄ClNO

MW 367.83

InChIKey FRCILRFAXHUFLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.19

logP 6.2804

PSA 29.96

MR 108.988

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.14522

PM7_Total_Energy_ev -3883.61951

PM7_Electronic_Energy_ev -30141.62798

PM7_Dipole_Debye 0.9565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev -1.606

PM7_COSMO_Area_square_ang 370.89

PM7_COSMO_Volue_cubic_ang 420.25

PM7_Electron_Affinity_ev 1.606

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -5.5385

PM7_Electronigativity_ev 5.5385

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 3.9001884615384617

OPENEYE_Name 2-(4-chlorophenyl)-4-phenyl-indeno[1,2-b]pyridin-5-one

SMILES c1ccc(cc1)c2cc(nc-3c2C(=O)c4c3cccc4)c5ccc(cc5)Cl

Canonical_SMILES Clc1ccc(cc1)c1cc(c2ccccc2)c2c(n1)c1ccccc1C2=O

InChI 1/C24H14ClNO/c25-17-12-10-16(11-13-17)21-14-20(15-6-2-1-3-7-15)22-23(26-21)18-8-4-5-9-19(18)24(22)27/h1-14H

InChI_3D 1S/C24H14ClNO/c25-17-12-10-16(11-13-17)21-14-20(15-6-2-1-3-7-15)22-23(26-21)18-8-4-5-9-19(18)24(22)27/h1-14H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,9,10,12,13,14,15,16,21,17,19,18,22,20,23,24,27,25,26/E:(2,3)(6,7)(10,11)(12,13)/rA:41nCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;;d6s7;s9d10;d8;d14s15;d11s17;s18;s12d13;s14s16;s17d20;s19s20;d22s23;d24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:-5.4049,4.3515,0;-4.4274,4.1404,0;-6.0807,3.6144,0;-.3205,-.9605,0;;-4.1226,3.1825,0;-5.776,2.6565,0;-1.3124,-1.1604,0;-5.0039,-2.6242,0;-6.2866,-1.4559,0;-.6715,.7607,0;-5.6808,-3.3673,0;-6.9635,-2.199,0;-4.9434,.0258,0;-4.7954,2.4357,0;-5.3103,-1.6722,0;-1.9803,-.4068,0;-4.2648,.7681,0;-1.6599,.5538,0;-3.2868,.5554,0;-6.664,-3.1585,0;-4.6369,-.9329,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-3.6518,-1.1492,0;-2.4782,2.1478,0;-7.3374,-3.8978,0;-5.5565,4.828,0;-4.0911,4.5104,0;-6.569,3.7221,0;.0106,-1.3351,0;.49,.0996,0;-3.6339,3.077,0;-6.1139,2.288,0;-1.4713,-1.6345,0;-4.5153,-2.7302,0;-6.4377,-.9792,0;-.5139,1.2352,0;-5.5276,-3.8433,0;-7.4516,-2.0908,0;-5.4318,.1328,0;

Duplicates CHEMBL5185407

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185407.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185407.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185407.sdf

Formula	C₂₄H₁₄ClNO
MW	367.83
InChIKey	FRCILRFAXHUFLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.19
logP	6.2804
PSA	29.96
MR	108.988
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.14522
PM7_Total_Energy_ev	-3883.61951
PM7_Electronic_Energy_ev	-30141.62798
PM7_Dipole_Debye	0.9565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	-1.606
PM7_COSMO_Area_square_ang	370.89
PM7_COSMO_Volue_cubic_ang	420.25
PM7_Electron_Affinity_ev	1.606
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-5.5385
PM7_Electronigativity_ev	5.5385
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	3.9001884615384617
OPENEYE_Name	2-(4-chlorophenyl)-4-phenyl-indeno[1,2-b]pyridin-5-one
SMILES	c1ccc(cc1)c2cc(nc-3c2C(=O)c4c3cccc4)c5ccc(cc5)Cl
Canonical_SMILES	Clc1ccc(cc1)c1cc(c2ccccc2)c2c(n1)c1ccccc1C2=O
InChI	1/C24H14ClNO/c25-17-12-10-16(11-13-17)21-14-20(15-6-2-1-3-7-15)22-23(26-21)18-8-4-5-9-19(18)24(22)27/h1-14H
InChI_3D	1S/C24H14ClNO/c25-17-12-10-16(11-13-17)21-14-20(15-6-2-1-3-7-15)22-23(26-21)18-8-4-5-9-19(18)24(22)27/h1-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,9,10,12,13,14,15,16,21,17,19,18,22,20,23,24,27,25,26/E:(2,3)(6,7)(10,11)(12,13)/rA:41nCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;;d6s7;s9d10;d8;d14s15;d11s17;s18;s12d13;s14s16;s17d20;s19s20;d22s23;d24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:-5.4049,4.3515,0;-4.4274,4.1404,0;-6.0807,3.6144,0;-.3205,-.9605,0;;-4.1226,3.1825,0;-5.776,2.6565,0;-1.3124,-1.1604,0;-5.0039,-2.6242,0;-6.2866,-1.4559,0;-.6715,.7607,0;-5.6808,-3.3673,0;-6.9635,-2.199,0;-4.9434,.0258,0;-4.7954,2.4357,0;-5.3103,-1.6722,0;-1.9803,-.4068,0;-4.2648,.7681,0;-1.6599,.5538,0;-3.2868,.5554,0;-6.664,-3.1585,0;-4.6369,-.9329,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-3.6518,-1.1492,0;-2.4782,2.1478,0;-7.3374,-3.8978,0;-5.5565,4.828,0;-4.0911,4.5104,0;-6.569,3.7221,0;.0106,-1.3351,0;.49,.0996,0;-3.6339,3.077,0;-6.1139,2.288,0;-1.4713,-1.6345,0;-4.5153,-2.7302,0;-6.4377,-.9792,0;-.5139,1.2352,0;-5.5276,-3.8433,0;-7.4516,-2.0908,0;-5.4318,.1328,0;
Duplicates	CHEMBL5185407
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185407.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185407.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185407.sdf