CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35091_s0 (11480)

Formula C₁₃H₁₁ClO

MW 218.68

InChIKey AJYOOHCNOXWTKJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 3.4217

PSA 20.23

MR 62.0668

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.80827

PM7_Total_Energy_ev -2306.97949

PM7_Electronic_Energy_ev -13561.50572

PM7_Dipole_Debye 3.65581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev -0.327

PM7_COSMO_Area_square_ang 242.45

PM7_COSMO_Volue_cubic_ang 259.09

PM7_Electron_Affinity_ev 0.327

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 9.233

PM7_Global_Hardness_ev 4.6165

PM7_Global_Softness_ev 0.21661431820643345

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -1.154125

PM7_Electrophilicity_ev 2.646831176215748

OPENEYE_Name (~{R})-(4-chlorophenyl)-phenyl-methanol

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)O

Canonical_SMILES Clc1ccc(cc1)[C@@H](c1ccccc1)O

InChI 1/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H

InChI_3D 1S/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H/t13-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14/E:(2,3)(4,5)(6,7)(8,9)/rA:26cCCCCCCCCCCCCCOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10s11;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.2579,0;.8675,5.2579,0;-.8675,6.2631,0;.8675,6.2631,0;0,2.0104,0;0,4.7604,0;0,6.7708,0;0,3.7604,0;-1,3.7604,0;0,7.7708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,5.0073,0;1.3001,5.0073,0;-1.3012,6.5118,0;1.3012,6.5118,0;.5,3.7604,0;-1.25,3.3274,0;

Duplicates ChEBI35091_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35091_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35091_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35091_s0.sdf

Formula	C₁₃H₁₁ClO
MW	218.68
InChIKey	AJYOOHCNOXWTKJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	3.4217
PSA	20.23
MR	62.0668
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.80827
PM7_Total_Energy_ev	-2306.97949
PM7_Electronic_Energy_ev	-13561.50572
PM7_Dipole_Debye	3.65581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	-0.327
PM7_COSMO_Area_square_ang	242.45
PM7_COSMO_Volue_cubic_ang	259.09
PM7_Electron_Affinity_ev	0.327
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	9.233
PM7_Global_Hardness_ev	4.6165
PM7_Global_Softness_ev	0.21661431820643345
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-1.154125
PM7_Electrophilicity_ev	2.646831176215748
OPENEYE_Name	(~{R})-(4-chlorophenyl)-phenyl-methanol
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)O
Canonical_SMILES	Clc1ccc(cc1)[C@@H](c1ccccc1)O
InChI	1/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H
InChI_3D	1S/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H/t13-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14/E:(2,3)(4,5)(6,7)(8,9)/rA:26cCCCCCCCCCCCCCOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10s11;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.2579,0;.8675,5.2579,0;-.8675,6.2631,0;.8675,6.2631,0;0,2.0104,0;0,4.7604,0;0,6.7708,0;0,3.7604,0;-1,3.7604,0;0,7.7708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,5.0073,0;1.3001,5.0073,0;-1.3012,6.5118,0;1.3012,6.5118,0;.5,3.7604,0;-1.25,3.3274,0;
Duplicates	ChEBI35091_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35091_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35091_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35091_s0.sdf