CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1800 (399)

Formula C₇H₇ClO

MW 142.58

InChIKey RHPUJHQBPORFGV-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 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.354

PSA 20.23

MR 38.441

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.86814

PM7_Total_Energy_ev -1516.62483

PM7_Electronic_Energy_ev -6756.75194

PM7_Dipole_Debye 2.16788

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 166.39

PM7_COSMO_Volue_cubic_ang 162.44

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 8.891

PM7_Global_Hardness_ev 4.4455

PM7_Global_Softness_ev 0.22494657518839276

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -1.111375

PM7_Electrophilicity_ev 2.569297070070858

OPENEYE_Name 4-chloro-2-methyl-phenol

SMILES c1cc(cc(c1O)C)Cl

Canonical_SMILES Clc1ccc(c(c1)C)O

InChI 1/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3

InChI_3D 1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3

AuxInfo 1/0/N:7,2,1,3,4,6,5,9,8/rA:16nCCCCCCCOClHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s5;s6;s1;s2;s3;s7;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;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;.433,-1.25,0;

Duplicates ChEBI1800

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1800.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1800.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1800.sdf

Formula	C₇H₇ClO
MW	142.58
InChIKey	RHPUJHQBPORFGV-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	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.354
PSA	20.23
MR	38.441
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.86814
PM7_Total_Energy_ev	-1516.62483
PM7_Electronic_Energy_ev	-6756.75194
PM7_Dipole_Debye	2.16788
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	166.39
PM7_COSMO_Volue_cubic_ang	162.44
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	8.891
PM7_Global_Hardness_ev	4.4455
PM7_Global_Softness_ev	0.22494657518839276
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-1.111375
PM7_Electrophilicity_ev	2.569297070070858
OPENEYE_Name	4-chloro-2-methyl-phenol
SMILES	c1cc(cc(c1O)C)Cl
Canonical_SMILES	Clc1ccc(c(c1)C)O
InChI	1/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
InChI_3D	1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
AuxInfo	1/0/N:7,2,1,3,4,6,5,9,8/rA:16nCCCCCCCOClHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s5;s6;s1;s2;s3;s7;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;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;.433,-1.25,0;
Duplicates	ChEBI1800
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1800.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1800.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1800.sdf