CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15886 (12641)

Formula C₁₀H₁₃ClO

MW 184.67

InChIKey AFFXNOIULZQAML-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 2

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 3.06

logP 3.4774

PSA 20.23

MR 53.021

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.82337

PM7_Total_Energy_ev -1966.62637

PM7_Electronic_Energy_ev -11032.28775

PM7_Dipole_Debye 2.38779

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -0.188

PM7_COSMO_Area_square_ang 216.07

PM7_COSMO_Volue_cubic_ang 228.72

PM7_Electron_Affinity_ev 0.188

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 8.862

PM7_Global_Hardness_ev 4.431

PM7_Global_Softness_ev 0.22568269013766645

PM7_Chemical_Potential_ev -4.619

PM7_Electronigativity_ev 4.619

PM7_Back_Donation_Energy_ev -1.10775

PM7_Electrophilicity_ev 2.4074882645001128

OPENEYE_Name 4-chloro-5-isopropyl-2-methyl-phenol

SMILES c1c(c(cc(c1O)C)Cl)C(C)C

Canonical_SMILES CC(c1cc(O)c(cc1Cl)C)C

InChI 1/C10H13ClO/c1-6(2)8-5-10(12)7(3)4-9(8)11/h4-6,12H,1-3H3

InChI_3D 1S/C10H13ClO/c1-6(2)8-5-10(12)7(3)4-9(8)11/h4-6,12H,1-3H3

AuxInfo 1/0/N:8,9,7,2,1,10,4,3,6,5,12,11/E:(1,2)/rA:25nCCCCCCCCCCOClHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2s3;s4;;;s3s8s9;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.3818,-.3797,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-1.7987,.8839,0;-2.4812,.6989,0;-2.1687,2.2489,0;.433,-1.25,0;

Duplicates DB15886

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15886.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15886.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15886.sdf

Formula	C₁₀H₁₃ClO
MW	184.67
InChIKey	AFFXNOIULZQAML-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	2
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	3.06
logP	3.4774
PSA	20.23
MR	53.021
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.82337
PM7_Total_Energy_ev	-1966.62637
PM7_Electronic_Energy_ev	-11032.28775
PM7_Dipole_Debye	2.38779
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-0.188
PM7_COSMO_Area_square_ang	216.07
PM7_COSMO_Volue_cubic_ang	228.72
PM7_Electron_Affinity_ev	0.188
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	8.862
PM7_Global_Hardness_ev	4.431
PM7_Global_Softness_ev	0.22568269013766645
PM7_Chemical_Potential_ev	-4.619
PM7_Electronigativity_ev	4.619
PM7_Back_Donation_Energy_ev	-1.10775
PM7_Electrophilicity_ev	2.4074882645001128
OPENEYE_Name	4-chloro-5-isopropyl-2-methyl-phenol
SMILES	c1c(c(cc(c1O)C)Cl)C(C)C
Canonical_SMILES	CC(c1cc(O)c(cc1Cl)C)C
InChI	1/C10H13ClO/c1-6(2)8-5-10(12)7(3)4-9(8)11/h4-6,12H,1-3H3
InChI_3D	1S/C10H13ClO/c1-6(2)8-5-10(12)7(3)4-9(8)11/h4-6,12H,1-3H3
AuxInfo	1/0/N:8,9,7,2,1,10,4,3,6,5,12,11/E:(1,2)/rA:25nCCCCCCCCCCOClHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2s3;s4;;;s3s8s9;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.3818,-.3797,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-1.7987,.8839,0;-2.4812,.6989,0;-2.1687,2.2489,0;.433,-1.25,0;
Duplicates	DB15886
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15886.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15886.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15886.sdf