CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196970_s0 (2539817)

Formula C₂₄H₁₆ClNO

MW 369.85

InChIKey LROJVNWOGRNETA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.76

logP 6.1311

PSA 33.12

MR 109.728

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.58026

PM7_Total_Energy_ev -3911.01681

PM7_Electronic_Energy_ev -31018.59999

PM7_Dipole_Debye 3.4367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 376.14

PM7_COSMO_Volue_cubic_ang 426.65

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev -5.156

PM7_Electronigativity_ev 5.156

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 3.2531003426333824

OPENEYE_Name (5~{S})-2-(4-chlorophenyl)-4-phenyl-5~{H}-indeno[1,2-b]pyridin-5-ol

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

Canonical_SMILES Clc1ccc(cc1)c1cc(c2ccccc2)c2c(n1)c1ccccc1[C@@H]2O

InChI 1/C24H16ClNO/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/h1-14,24,27H

InChI_3D 1S/C24H16ClNO/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/h1-14,24,27H/t24-/m0/s1

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:43cCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;;d6s7;s9d10;d8;d14s15;d11s17;s18;s12d13;s14s16;s17d20;s19s20;d22s23;s24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s26;/rC:-5.1775,3.6368,0;-4.2,3.4257,0;-5.8533,2.8997,0;-.3205,-.9605,0;;-3.8952,2.4678,0;-5.5486,1.9418,0;-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;-4.568,1.721,0;-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;-1.8083,1.8915,0;-7.3374,-3.8978,0;-5.3291,4.1133,0;-3.8637,3.7957,0;-6.3416,3.0074,0;.0106,-1.3351,0;.49,.0996,0;-3.4065,2.3623,0;-5.8865,1.5733,0;-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;-2.8121,1.5187,0;-1.9631,2.3669,0;

Duplicates CHEMBL5196970_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196970_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196970_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196970_s0.sdf

Formula	C₂₄H₁₆ClNO
MW	369.85
InChIKey	LROJVNWOGRNETA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.76
logP	6.1311
PSA	33.12
MR	109.728
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.58026
PM7_Total_Energy_ev	-3911.01681
PM7_Electronic_Energy_ev	-31018.59999
PM7_Dipole_Debye	3.4367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	376.14
PM7_COSMO_Volue_cubic_ang	426.65
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	-5.156
PM7_Electronigativity_ev	5.156
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	3.2531003426333824
OPENEYE_Name	(5~{S})-2-(4-chlorophenyl)-4-phenyl-5~{H}-indeno[1,2-b]pyridin-5-ol
SMILES	c1ccc(cc1)c2cc(nc-3c2C(c4c3cccc4)O)c5ccc(cc5)Cl
Canonical_SMILES	Clc1ccc(cc1)c1cc(c2ccccc2)c2c(n1)c1ccccc1[C@@H]2O
InChI	1/C24H16ClNO/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/h1-14,24,27H
InChI_3D	1S/C24H16ClNO/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/h1-14,24,27H/t24-/m0/s1
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:43cCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;;d6s7;s9d10;d8;d14s15;d11s17;s18;s12d13;s14s16;s17d20;s19s20;d22s23;s24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s26;/rC:-5.1775,3.6368,0;-4.2,3.4257,0;-5.8533,2.8997,0;-.3205,-.9605,0;;-3.8952,2.4678,0;-5.5486,1.9418,0;-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;-4.568,1.721,0;-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;-1.8083,1.8915,0;-7.3374,-3.8978,0;-5.3291,4.1133,0;-3.8637,3.7957,0;-6.3416,3.0074,0;.0106,-1.3351,0;.49,.0996,0;-3.4065,2.3623,0;-5.8865,1.5733,0;-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;-2.8121,1.5187,0;-1.9631,2.3669,0;
Duplicates	CHEMBL5196970_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196970_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196970_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196970_s0.sdf