CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01776 (2008)

Formula C₇H₈O

MW 108.14

InChIKey RLSSMJSEOOYNOY-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 -31.25755

PM7_Total_Energy_ev -1263.15009

PM7_Electronic_Energy_ev -5552.75138

PM7_Dipole_Debye 1.97157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev 0.116

PM7_COSMO_Area_square_ang 147.98

PM7_COSMO_Volue_cubic_ang 140.95

PM7_Electron_Affinity_ev -0.116

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 9.28

PM7_Global_Hardness_ev 4.64

PM7_Global_Softness_ev 0.21551724137931033

PM7_Chemical_Potential_ev -4.524

PM7_Electronigativity_ev 4.524

PM7_Back_Donation_Energy_ev -1.16

PM7_Electrophilicity_ev 2.20545

OPENEYE_Name m-cresol

SMILES c1cc(cc(c1)O)C

Canonical_SMILES Cc1cccc(c1)O

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

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

AuxInfo 1/0/N:7,1,2,3,4,5,6,8/rA:16nCCCCCCCOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;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;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.433,3.2604,0;

Duplicates DB01776

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01776.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01776.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01776.sdf

Formula	C₇H₈O
MW	108.14
InChIKey	RLSSMJSEOOYNOY-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	-31.25755
PM7_Total_Energy_ev	-1263.15009
PM7_Electronic_Energy_ev	-5552.75138
PM7_Dipole_Debye	1.97157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	0.116
PM7_COSMO_Area_square_ang	147.98
PM7_COSMO_Volue_cubic_ang	140.95
PM7_Electron_Affinity_ev	-0.116
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	9.28
PM7_Global_Hardness_ev	4.64
PM7_Global_Softness_ev	0.21551724137931033
PM7_Chemical_Potential_ev	-4.524
PM7_Electronigativity_ev	4.524
PM7_Back_Donation_Energy_ev	-1.16
PM7_Electrophilicity_ev	2.20545
OPENEYE_Name	m-cresol
SMILES	c1cc(cc(c1)O)C
Canonical_SMILES	Cc1cccc(c1)O
InChI	1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
InChI_3D	1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8/rA:16nCCCCCCCOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;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;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.433,3.2604,0;
Duplicates	DB01776
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01776.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01776.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01776.sdf