CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13291_s0 (11024)

Formula C₁₅H₁₁ClO₂

MW 258.7

InChIKey KBFBRIPYVVGWRS-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 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 4.1679

PSA 33.37

MR 71.8388

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.53261

PM7_Total_Energy_ev -2847.08118

PM7_Electronic_Energy_ev -17766.04017

PM7_Dipole_Debye 0.77263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 274.21

PM7_COSMO_Volue_cubic_ang 292.75

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 2.7829763777164125

OPENEYE_Name (~{R})-benzofuran-2-yl-(4-chlorophenyl)methanol

SMILES c1ccc2c(c1)cc(o2)C(c3ccc(cc3)Cl)O

Canonical_SMILES Clc1ccc(cc1)[C@H](c1cc2c(o1)cccc2)O

InChI 1/C15H11ClO2/c16-12-7-5-10(6-8-12)15(17)14-9-11-3-1-2-4-13(11)18-14/h1-9,15,17H

InChI_3D 1S/C15H11ClO2/c16-12-7-5-10(6-8-12)15(17)14-9-11-3-1-2-4-13(11)18-14/h1-9,15,17H/t15-/m1/s1

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,9,11,10,13,12,14,15,18,17,16/E:(5,6)(7,8)/rA:29cCCCCCCCCCCCCCCCOOClHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3s9;s4d5;d6s10;s7d8;d9;s11s14;s12s14;s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;/rC:;0,1.0058,0;.868,-.4978,0;5.7832,1.3699,0;5.7833,-.3651,0;.868,1.5138,0;6.7884,1.37,0;6.7885,-.365,0;2.6938,-.3125,0;1.736,-.0012,0;5.2858,.5024,0;1.736,1.0058,0;7.2962,.5025,0;3.2858,.5023,0;4.2858,.5024,0;2.6938,1.3169,0;4.2859,-.4976,0;8.2962,.5026,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.5326,1.8026,0;5.5327,-.7977,0;.868,2.0138,0;7.0371,1.8038,0;7.0373,-.7987,0;2.8483,-.788,0;4.2858,1.0024,0;3.8529,-.7477,0;

Duplicates DB13291_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13291_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13291_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13291_s0.sdf

Formula	C₁₅H₁₁ClO₂
MW	258.7
InChIKey	KBFBRIPYVVGWRS-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	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	4.1679
PSA	33.37
MR	71.8388
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.53261
PM7_Total_Energy_ev	-2847.08118
PM7_Electronic_Energy_ev	-17766.04017
PM7_Dipole_Debye	0.77263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	274.21
PM7_COSMO_Volue_cubic_ang	292.75
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	2.7829763777164125
OPENEYE_Name	(~{R})-benzofuran-2-yl-(4-chlorophenyl)methanol
SMILES	c1ccc2c(c1)cc(o2)C(c3ccc(cc3)Cl)O
Canonical_SMILES	Clc1ccc(cc1)[C@H](c1cc2c(o1)cccc2)O
InChI	1/C15H11ClO2/c16-12-7-5-10(6-8-12)15(17)14-9-11-3-1-2-4-13(11)18-14/h1-9,15,17H
InChI_3D	1S/C15H11ClO2/c16-12-7-5-10(6-8-12)15(17)14-9-11-3-1-2-4-13(11)18-14/h1-9,15,17H/t15-/m1/s1
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,9,11,10,13,12,14,15,18,17,16/E:(5,6)(7,8)/rA:29cCCCCCCCCCCCCCCCOOClHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3s9;s4d5;d6s10;s7d8;d9;s11s14;s12s14;s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;/rC:;0,1.0058,0;.868,-.4978,0;5.7832,1.3699,0;5.7833,-.3651,0;.868,1.5138,0;6.7884,1.37,0;6.7885,-.365,0;2.6938,-.3125,0;1.736,-.0012,0;5.2858,.5024,0;1.736,1.0058,0;7.2962,.5025,0;3.2858,.5023,0;4.2858,.5024,0;2.6938,1.3169,0;4.2859,-.4976,0;8.2962,.5026,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.5326,1.8026,0;5.5327,-.7977,0;.868,2.0138,0;7.0371,1.8038,0;7.0373,-.7987,0;2.8483,-.788,0;4.2858,1.0024,0;3.8529,-.7477,0;
Duplicates	DB13291_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13291_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13291_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13291_s0.sdf