CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194665 (107840)

Formula C₇H₇ClO

MW 142.58

InChIKey ZSRDNPVYGSFUMD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

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 1.75

logP 1.8323

PSA 20.23

MR 37.5798

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.22609

PM7_Total_Energy_ev -1516.25292

PM7_Electronic_Energy_ev -6676.11085

PM7_Dipole_Debye 3.84712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.729

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 168.04

PM7_COSMO_Volue_cubic_ang 163.06

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 9.729

PM7_Energy_Gap_ev 9.457

PM7_Global_Hardness_ev 4.7285

PM7_Global_Softness_ev 0.2114835571534313

PM7_Chemical_Potential_ev -5.0005

PM7_Electronigativity_ev 5.0005

PM7_Back_Donation_Energy_ev -1.182125

PM7_Electrophilicity_ev 2.6440731997462197

OPENEYE_Name (3-chlorophenyl)methanol

SMILES c1cc(cc(c1)Cl)CO

Canonical_SMILES OCc1cccc(c1)Cl

InChI 1/C7H7ClO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2

InChI_3D 1S/C7H7ClO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,9,8/rA:16nCCCCCCCOClHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;s6;s1;s2;s3;s4;s7;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;

Duplicates ChEBI194665

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194665.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194665.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194665.sdf

Formula	C₇H₇ClO
MW	142.58
InChIKey	ZSRDNPVYGSFUMD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
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	1.75
logP	1.8323
PSA	20.23
MR	37.5798
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.22609
PM7_Total_Energy_ev	-1516.25292
PM7_Electronic_Energy_ev	-6676.11085
PM7_Dipole_Debye	3.84712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.729
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	168.04
PM7_COSMO_Volue_cubic_ang	163.06
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	9.729
PM7_Energy_Gap_ev	9.457
PM7_Global_Hardness_ev	4.7285
PM7_Global_Softness_ev	0.2114835571534313
PM7_Chemical_Potential_ev	-5.0005
PM7_Electronigativity_ev	5.0005
PM7_Back_Donation_Energy_ev	-1.182125
PM7_Electrophilicity_ev	2.6440731997462197
OPENEYE_Name	(3-chlorophenyl)methanol
SMILES	c1cc(cc(c1)Cl)CO
Canonical_SMILES	OCc1cccc(c1)Cl
InChI	1/C7H7ClO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
InChI_3D	1S/C7H7ClO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,9,8/rA:16nCCCCCCCOClHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;s6;s1;s2;s3;s4;s7;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;
Duplicates	ChEBI194665
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194665.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194665.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194665.sdf