CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03454 (3736)

Formula C₇H₈O₂

MW 124.14

InChIKey PGSWEKYNAOWQDF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 1.4062

PSA 40.46

MR 35.454

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.01933

PM7_Total_Energy_ev -1558.24202

PM7_Electronic_Energy_ev -7046.6616

PM7_Dipole_Debye 2.07954

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 155.82

PM7_COSMO_Volue_cubic_ang 151.02

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 8.789

PM7_Global_Hardness_ev 4.3945

PM7_Global_Softness_ev 0.22755717373990214

PM7_Chemical_Potential_ev -4.4185

PM7_Electronigativity_ev 4.4185

PM7_Back_Donation_Energy_ev -1.098625

PM7_Electrophilicity_ev 2.221315536466037

OPENEYE_Name 3-methylbenzene-1,2-diol

SMILES c1cc(c(c(c1)O)O)C

Canonical_SMILES Oc1c(C)cccc1O

InChI 1/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3

InChI_3D 1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9/rA:17nCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.7365,2.5001,0;-.433,3.2604,0;

Duplicates DB03454

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03454.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03454.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03454.sdf

Formula	C₇H₈O₂
MW	124.14
InChIKey	PGSWEKYNAOWQDF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	1.4062
PSA	40.46
MR	35.454
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.01933
PM7_Total_Energy_ev	-1558.24202
PM7_Electronic_Energy_ev	-7046.6616
PM7_Dipole_Debye	2.07954
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	155.82
PM7_COSMO_Volue_cubic_ang	151.02
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	8.789
PM7_Global_Hardness_ev	4.3945
PM7_Global_Softness_ev	0.22755717373990214
PM7_Chemical_Potential_ev	-4.4185
PM7_Electronigativity_ev	4.4185
PM7_Back_Donation_Energy_ev	-1.098625
PM7_Electrophilicity_ev	2.221315536466037
OPENEYE_Name	3-methylbenzene-1,2-diol
SMILES	c1cc(c(c(c1)O)O)C
Canonical_SMILES	Oc1c(C)cccc1O
InChI	1/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
InChI_3D	1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9/rA:17nCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	DB03454
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03454.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03454.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03454.sdf