CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01688 (1921)

Formula C₇H₈O

MW 108.14

InChIKey IWDCLRJOBJJRNH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

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 1.37

logP 1.7006

PSA 20.23

MR 33.431

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.28177

PM7_Total_Energy_ev -1263.10876

PM7_Electronic_Energy_ev -5539.18904

PM7_Dipole_Debye 1.62896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev 0.051

PM7_COSMO_Area_square_ang 147.98

PM7_COSMO_Volue_cubic_ang 140.29

PM7_Electron_Affinity_ev -0.051

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 9.047

PM7_Global_Hardness_ev 4.5235

PM7_Global_Softness_ev 0.22106775726760253

PM7_Chemical_Potential_ev -4.4725

PM7_Electronigativity_ev 4.4725

PM7_Back_Donation_Energy_ev -1.130875

PM7_Electrophilicity_ev 2.2110374986183263

OPENEYE_Name p-cresol

SMILES c1cc(ccc1C)O

Canonical_SMILES Cc1ccc(cc1)O

InChI 1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

InChI_3D 1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8/E:(2,3)(4,5)/rA:16nCCCCCCCOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s1;s2;s3;s4;s7;s7;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.433,3.2604,0;

Duplicates DB01688

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01688.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01688.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01688.sdf

Formula	C₇H₈O
MW	108.14
InChIKey	IWDCLRJOBJJRNH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
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	1.37
logP	1.7006
PSA	20.23
MR	33.431
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.28177
PM7_Total_Energy_ev	-1263.10876
PM7_Electronic_Energy_ev	-5539.18904
PM7_Dipole_Debye	1.62896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	0.051
PM7_COSMO_Area_square_ang	147.98
PM7_COSMO_Volue_cubic_ang	140.29
PM7_Electron_Affinity_ev	-0.051
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	9.047
PM7_Global_Hardness_ev	4.5235
PM7_Global_Softness_ev	0.22106775726760253
PM7_Chemical_Potential_ev	-4.4725
PM7_Electronigativity_ev	4.4725
PM7_Back_Donation_Energy_ev	-1.130875
PM7_Electrophilicity_ev	2.2110374986183263
OPENEYE_Name	p-cresol
SMILES	c1cc(ccc1C)O
Canonical_SMILES	Cc1ccc(cc1)O
InChI	1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
InChI_3D	1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8/E:(2,3)(4,5)/rA:16nCCCCCCCOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s1;s2;s3;s4;s7;s7;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.433,3.2604,0;
Duplicates	DB01688
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01688.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01688.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01688.sdf