CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11121 (9037)

Formula C₈H₉ClO

MW 156.61

InChIKey OSDLLIBGSJNGJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

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 2.28

logP 2.6624

PSA 20.23

MR 43.407

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.91315

PM7_Total_Energy_ev -1666.87905

PM7_Electronic_Energy_ev -8103.60586

PM7_Dipole_Debye 1.6597

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -0.161

PM7_COSMO_Area_square_ang 180.98

PM7_COSMO_Volue_cubic_ang 184.29

PM7_Electron_Affinity_ev 0.161

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 9.013

PM7_Global_Hardness_ev 4.5065

PM7_Global_Softness_ev 0.22190169754798625

PM7_Chemical_Potential_ev -4.6675

PM7_Electronigativity_ev 4.6675

PM7_Back_Donation_Energy_ev -1.126625

PM7_Electrophilicity_ev 2.417125956951071

OPENEYE_Name 4-chloro-3,5-dimethyl-phenol

SMILES c1c(c(c(cc1O)C)Cl)C

Canonical_SMILES Oc1cc(C)c(c(c1)C)Cl

InChI 1/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3

InChI_3D 1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,10,9/E:(1,2)(3,4)(5,6)/rA:19nCCCCCCCCOClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.433,-1.25,0;

Duplicates DB11121

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11121.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11121.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11121.sdf

Formula	C₈H₉ClO
MW	156.61
InChIKey	OSDLLIBGSJNGJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
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	2.28
logP	2.6624
PSA	20.23
MR	43.407
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.91315
PM7_Total_Energy_ev	-1666.87905
PM7_Electronic_Energy_ev	-8103.60586
PM7_Dipole_Debye	1.6597
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-0.161
PM7_COSMO_Area_square_ang	180.98
PM7_COSMO_Volue_cubic_ang	184.29
PM7_Electron_Affinity_ev	0.161
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	9.013
PM7_Global_Hardness_ev	4.5065
PM7_Global_Softness_ev	0.22190169754798625
PM7_Chemical_Potential_ev	-4.6675
PM7_Electronigativity_ev	4.6675
PM7_Back_Donation_Energy_ev	-1.126625
PM7_Electrophilicity_ev	2.417125956951071
OPENEYE_Name	4-chloro-3,5-dimethyl-phenol
SMILES	c1c(c(c(cc1O)C)Cl)C
Canonical_SMILES	Oc1cc(C)c(c(c1)C)Cl
InChI	1/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
InChI_3D	1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,10,9/E:(1,2)(3,4)(5,6)/rA:19nCCCCCCCCOClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.433,-1.25,0;
Duplicates	DB11121
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11121.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11121.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11121.sdf