CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197237 (2540097)

Formula C₁₄H₁₁ClO₃

MW 262.69

InChIKey ZLXCTINNEOJFHE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 3.19

logP 3.2852

PSA 46.53

MR 69.8415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.98701

PM7_Total_Energy_ev -3019.89307

PM7_Electronic_Energy_ev -18234.65219

PM7_Dipole_Debye 2.37606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 276.99

PM7_COSMO_Volue_cubic_ang 294.05

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 8.019

PM7_Global_Hardness_ev 4.0095

PM7_Global_Softness_ev 0.24940765681506422

PM7_Chemical_Potential_ev -5.0215

PM7_Electronigativity_ev 5.0215

PM7_Back_Donation_Energy_ev -1.002375

PM7_Electrophilicity_ev 3.144464677640604

OPENEYE_Name (4-chlorophenyl)-(3-hydroxy-4-methoxy-phenyl)methanone

SMILES c1cc(c(cc1C(=O)c2ccc(cc2)Cl)O)OC

Canonical_SMILES COc1ccc(cc1O)C(=O)c1ccc(cc1)Cl

InChI 1/C14H11ClO3/c1-18-13-7-4-10(8-12(13)16)14(17)9-2-5-11(15)6-3-9/h2-8,16H,1H3

InChI_3D 1S/C14H11ClO3/c1-18-13-7-4-10(8-12(13)16)14(17)9-2-5-11(15)6-3-9/h2-8,16H,1H3

AuxInfo 1/0/N:14,2,3,1,5,6,4,7,8,9,12,11,10,13,18,16,15,17/E:(2,3)(5,6)/rA:29nCCCCCCCCCCCCCCOOOClHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;s8s9;;d13;s11;s10s14;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s16;/rC:;2.597,-2.2525,0;.862,-2.25,0;-.8675,.4975,0;2.5956,-3.2577,0;.8606,-3.2552,0;.8675,1.5027,0;1.7303,-1.7538,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7273,-3.7642,0;1.7328,-.0038,0;-2.3886,3.3732,0;2.5995,.495,0;0,3.0104,0;-2.3856,2.3732,0;1.7259,-4.7642,0;0,-.5,0;3.0301,-2.0025,0;.4298,-1.9987,0;-1.3001,.2469,0;3.029,-3.5071,0;.4265,-3.5033,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.433,3.2604,0;

Duplicates CHEMBL5197237

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197237.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197237.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197237.sdf

Formula	C₁₄H₁₁ClO₃
MW	262.69
InChIKey	ZLXCTINNEOJFHE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	3.19
logP	3.2852
PSA	46.53
MR	69.8415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.98701
PM7_Total_Energy_ev	-3019.89307
PM7_Electronic_Energy_ev	-18234.65219
PM7_Dipole_Debye	2.37606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	276.99
PM7_COSMO_Volue_cubic_ang	294.05
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	8.019
PM7_Global_Hardness_ev	4.0095
PM7_Global_Softness_ev	0.24940765681506422
PM7_Chemical_Potential_ev	-5.0215
PM7_Electronigativity_ev	5.0215
PM7_Back_Donation_Energy_ev	-1.002375
PM7_Electrophilicity_ev	3.144464677640604
OPENEYE_Name	(4-chlorophenyl)-(3-hydroxy-4-methoxy-phenyl)methanone
SMILES	c1cc(c(cc1C(=O)c2ccc(cc2)Cl)O)OC
Canonical_SMILES	COc1ccc(cc1O)C(=O)c1ccc(cc1)Cl
InChI	1/C14H11ClO3/c1-18-13-7-4-10(8-12(13)16)14(17)9-2-5-11(15)6-3-9/h2-8,16H,1H3
InChI_3D	1S/C14H11ClO3/c1-18-13-7-4-10(8-12(13)16)14(17)9-2-5-11(15)6-3-9/h2-8,16H,1H3
AuxInfo	1/0/N:14,2,3,1,5,6,4,7,8,9,12,11,10,13,18,16,15,17/E:(2,3)(5,6)/rA:29nCCCCCCCCCCCCCCOOOClHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;s8s9;;d13;s11;s10s14;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s16;/rC:;2.597,-2.2525,0;.862,-2.25,0;-.8675,.4975,0;2.5956,-3.2577,0;.8606,-3.2552,0;.8675,1.5027,0;1.7303,-1.7538,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7273,-3.7642,0;1.7328,-.0038,0;-2.3886,3.3732,0;2.5995,.495,0;0,3.0104,0;-2.3856,2.3732,0;1.7259,-4.7642,0;0,-.5,0;3.0301,-2.0025,0;.4298,-1.9987,0;-1.3001,.2469,0;3.029,-3.5071,0;.4265,-3.5033,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.433,3.2604,0;
Duplicates	CHEMBL5197237
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197237.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197237.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197237.sdf