CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100484 (508)

Formula C₂₅H₁₅ClO₃

MW 398.84

InChIKey PNQQAORFIRKKCA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.2

logP 6.843

PSA 50.44

MR 116.064

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.00269

PM7_Total_Energy_ev -4424.07956

PM7_Electronic_Energy_ev -36363.78213

PM7_Dipole_Debye 2.31299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 377.23

PM7_COSMO_Volue_cubic_ang 453.03

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -4.8535

PM7_Electronigativity_ev 4.8535

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 3.113051704770715

OPENEYE_Name (2-chlorophenyl)-[6-hydroxy-3-(1-naphthyl)benzofuran-2-yl]methanone

SMILES c1ccc2c(c1)cccc2c3c4ccc(cc4oc3C(=O)c5ccccc5Cl)O

Canonical_SMILES Oc1ccc2c(c1)oc(c2c1cccc2c1cccc2)C(=O)c1ccccc1Cl

InChI 1/C25H15ClO3/c26-21-11-4-3-9-19(21)24(28)25-23(20-13-12-16(27)14-22(20)29-25)18-10-5-7-15-6-1-2-8-17(15)18/h1-14,27H

InChI_3D 1S/C25H15ClO3/c26-21-11-4-3-9-19(21)24(28)25-23(20-13-12-16(27)14-22(20)29-25)18-10-5-7-15-6-1-2-8-17(15)18/h1-14,27H

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,11,10,13,12,9,14,15,22,16,18,20,17,23,21,19,25,24,29,28,26,27/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;;s5;s3;d9;s4;;d6s8;d7s15;s9;d10s16;s17s18;d11;s14d17;s12d14;d13s20;d19;s20s24;d25;s21s24;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;/rC:1.2219,-4.2136,0;.9137,-3.2563,0;6.291,2.2316,0;5.796,3.1005,0;4.5288,-3.1467,0;2.2006,-4.4215,0;1.5842,-2.507,0;3.8533,-3.8906,0;.868,-.4978,0;4.2194,-2.1898,0;5.7909,1.3655,0;;4.7908,3.1034,0;.868,1.5138,0;2.8754,-3.6813,0;2.566,-2.7244,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;4.7857,1.3684,0;1.736,1.0058,0;0,1.0058,0;4.2806,2.2374,0;3.2858,.5023,0;4.2858,.5024,0;4.7859,-.3636,0;2.6938,1.3169,0;-.8675,1.5032,0;3.2806,2.2403,0;.8868,-4.5847,0;.4246,-3.1524,0;6.791,2.2301,0;6.0478,3.5324,0;5.0176,-3.2521,0;2.3536,-4.8975,0;1.431,-2.031,0;4.0065,-4.3666,0;.8677,-.9978,0;4.5549,-1.8191,0;6.0403,.9321,0;-.4327,-.2506,0;4.5433,3.5379,0;.868,2.0138,0;-1.2998,1.252,0;

Duplicates CHEMBL100484

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100484.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100484.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100484.sdf

Formula	C₂₅H₁₅ClO₃
MW	398.84
InChIKey	PNQQAORFIRKKCA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.2
logP	6.843
PSA	50.44
MR	116.064
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.00269
PM7_Total_Energy_ev	-4424.07956
PM7_Electronic_Energy_ev	-36363.78213
PM7_Dipole_Debye	2.31299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	377.23
PM7_COSMO_Volue_cubic_ang	453.03
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-4.8535
PM7_Electronigativity_ev	4.8535
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	3.113051704770715
OPENEYE_Name	(2-chlorophenyl)-[6-hydroxy-3-(1-naphthyl)benzofuran-2-yl]methanone
SMILES	c1ccc2c(c1)cccc2c3c4ccc(cc4oc3C(=O)c5ccccc5Cl)O
Canonical_SMILES	Oc1ccc2c(c1)oc(c2c1cccc2c1cccc2)C(=O)c1ccccc1Cl
InChI	1/C25H15ClO3/c26-21-11-4-3-9-19(21)24(28)25-23(20-13-12-16(27)14-22(20)29-25)18-10-5-7-15-6-1-2-8-17(15)18/h1-14,27H
InChI_3D	1S/C25H15ClO3/c26-21-11-4-3-9-19(21)24(28)25-23(20-13-12-16(27)14-22(20)29-25)18-10-5-7-15-6-1-2-8-17(15)18/h1-14,27H
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,11,10,13,12,9,14,15,22,16,18,20,17,23,21,19,25,24,29,28,26,27/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;;s5;s3;d9;s4;;d6s8;d7s15;s9;d10s16;s17s18;d11;s14d17;s12d14;d13s20;d19;s20s24;d25;s21s24;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;/rC:1.2219,-4.2136,0;.9137,-3.2563,0;6.291,2.2316,0;5.796,3.1005,0;4.5288,-3.1467,0;2.2006,-4.4215,0;1.5842,-2.507,0;3.8533,-3.8906,0;.868,-.4978,0;4.2194,-2.1898,0;5.7909,1.3655,0;;4.7908,3.1034,0;.868,1.5138,0;2.8754,-3.6813,0;2.566,-2.7244,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;4.7857,1.3684,0;1.736,1.0058,0;0,1.0058,0;4.2806,2.2374,0;3.2858,.5023,0;4.2858,.5024,0;4.7859,-.3636,0;2.6938,1.3169,0;-.8675,1.5032,0;3.2806,2.2403,0;.8868,-4.5847,0;.4246,-3.1524,0;6.791,2.2301,0;6.0478,3.5324,0;5.0176,-3.2521,0;2.3536,-4.8975,0;1.431,-2.031,0;4.0065,-4.3666,0;.8677,-.9978,0;4.5549,-1.8191,0;6.0403,.9321,0;-.4327,-.2506,0;4.5433,3.5379,0;.868,2.0138,0;-1.2998,1.252,0;
Duplicates	CHEMBL100484
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100484.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100484.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100484.sdf