CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194743 (107924)

Formula C₇H₆Cl₂O

MW 177.03

InChIKey VSNNLLQKDRCKCB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

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 2.36

logP 2.4857

PSA 20.23

MR 42.5898

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.56114

PM7_Total_Energy_ev -1769.75825

PM7_Electronic_Energy_ev -7913.704

PM7_Dipole_Debye 3.50131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.952

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 187.35

PM7_COSMO_Volue_cubic_ang 186.41

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 9.952

PM7_Energy_Gap_ev 9.302

PM7_Global_Hardness_ev 4.651

PM7_Global_Softness_ev 0.2150075252633842

PM7_Chemical_Potential_ev -5.301

PM7_Electronigativity_ev 5.301

PM7_Back_Donation_Energy_ev -1.16275

PM7_Electrophilicity_ev 3.02092033971189

OPENEYE_Name (3,5-dichlorophenyl)methanol

SMILES c1c(cc(cc1Cl)Cl)CO

Canonical_SMILES OCc1cc(Cl)cc(c1)Cl

InChI 1/C7H6Cl2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2

InChI_3D 1S/C7H6Cl2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2

AuxInfo 1/0/N:1,2,3,7,4,5,6,9,10,8/E:(1,2)(6,7)(8,9)/rA:16nCCCCCCCOClClHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s7;s5;s6;s1;s2;s3;s7;s7;s8;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.5974,-1.005,0;

Duplicates ChEBI194743

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194743.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194743.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194743.sdf

Formula	C₇H₆Cl₂O
MW	177.03
InChIKey	VSNNLLQKDRCKCB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
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	2.36
logP	2.4857
PSA	20.23
MR	42.5898
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.56114
PM7_Total_Energy_ev	-1769.75825
PM7_Electronic_Energy_ev	-7913.704
PM7_Dipole_Debye	3.50131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.952
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	187.35
PM7_COSMO_Volue_cubic_ang	186.41
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	9.952
PM7_Energy_Gap_ev	9.302
PM7_Global_Hardness_ev	4.651
PM7_Global_Softness_ev	0.2150075252633842
PM7_Chemical_Potential_ev	-5.301
PM7_Electronigativity_ev	5.301
PM7_Back_Donation_Energy_ev	-1.16275
PM7_Electrophilicity_ev	3.02092033971189
OPENEYE_Name	(3,5-dichlorophenyl)methanol
SMILES	c1c(cc(cc1Cl)Cl)CO
Canonical_SMILES	OCc1cc(Cl)cc(c1)Cl
InChI	1/C7H6Cl2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2
InChI_3D	1S/C7H6Cl2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2
AuxInfo	1/0/N:1,2,3,7,4,5,6,9,10,8/E:(1,2)(6,7)(8,9)/rA:16nCCCCCCCOClClHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s7;s5;s6;s1;s2;s3;s7;s7;s8;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.5974,-1.005,0;
Duplicates	ChEBI194743
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194743.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194743.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194743.sdf