CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195457 (2538176)

Formula C₁₅H₁₁ClO₂

MW 258.7

InChIKey CQMZFCUNKAAWKF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.2164

PSA 30.21

MR 74.932

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.97363

PM7_Total_Energy_ev -2848.378

PM7_Electronic_Energy_ev -18290.03713

PM7_Dipole_Debye 3.18535

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -0.97

PM7_COSMO_Area_square_ang 260.38

PM7_COSMO_Volue_cubic_ang 285.87

PM7_Electron_Affinity_ev 0.97

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 3.1559981905910734

OPENEYE_Name 2-chloro-1,3-dimethyl-xanthen-9-one

SMILES c1ccc2c(c1)c(=O)c3c(c(c(cc3o2)C)Cl)C

Canonical_SMILES Cc1cc2oc3ccccc3c(=O)c2c(c1Cl)C

InChI 1/C15H11ClO2/c1-8-7-12-13(9(2)14(8)16)15(17)10-5-3-4-6-11(10)18-12/h3-7H,1-2H3

InChI_3D 1S/C15H11ClO2/c1-8-7-12-13(9(2)14(8)16)15(17)10-5-3-4-6-11(10)18-12/h3-7H,1-2H3

AuxInfo 1/0/N:14,15,1,2,3,4,5,8,9,6,10,11,7,12,13,18,16,17/rA:29nCCCCCCCCCCCCCCCOOClHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d5;s7;d4s6;s5d7;s8d9;s6s7;s8;s9;d13;s10s11;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.6012,.5067,0;6.0813,-1.5062,0;4.3398,1.5094,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;3.8398,1.5085,0;4.8398,1.5103,0;4.3389,2.0094,0;

Duplicates CHEMBL5195457

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195457.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195457.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195457.sdf

Formula	C₁₅H₁₁ClO₂
MW	258.7
InChIKey	CQMZFCUNKAAWKF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.2164
PSA	30.21
MR	74.932
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.97363
PM7_Total_Energy_ev	-2848.378
PM7_Electronic_Energy_ev	-18290.03713
PM7_Dipole_Debye	3.18535
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-0.97
PM7_COSMO_Area_square_ang	260.38
PM7_COSMO_Volue_cubic_ang	285.87
PM7_Electron_Affinity_ev	0.97
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	3.1559981905910734
OPENEYE_Name	2-chloro-1,3-dimethyl-xanthen-9-one
SMILES	c1ccc2c(c1)c(=O)c3c(c(c(cc3o2)C)Cl)C
Canonical_SMILES	Cc1cc2oc3ccccc3c(=O)c2c(c1Cl)C
InChI	1/C15H11ClO2/c1-8-7-12-13(9(2)14(8)16)15(17)10-5-3-4-6-11(10)18-12/h3-7H,1-2H3
InChI_3D	1S/C15H11ClO2/c1-8-7-12-13(9(2)14(8)16)15(17)10-5-3-4-6-11(10)18-12/h3-7H,1-2H3
AuxInfo	1/0/N:14,15,1,2,3,4,5,8,9,6,10,11,7,12,13,18,16,17/rA:29nCCCCCCCCCCCCCCCOOClHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d5;s7;d4s6;s5d7;s8d9;s6s7;s8;s9;d13;s10s11;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.6012,.5067,0;6.0813,-1.5062,0;4.3398,1.5094,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;3.8398,1.5085,0;4.8398,1.5103,0;4.3389,2.0094,0;
Duplicates	CHEMBL5195457
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195457.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195457.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195457.sdf