CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17069 (6114)

Formula C₇H₈O₂

MW 124.14

InChIKey OKVJCVWFVRATSG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 0.8845

PSA 40.46

MR 34.5928

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.45114

PM7_Total_Energy_ev -1558.13205

PM7_Electronic_Energy_ev -6898.63981

PM7_Dipole_Debye 2.7607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev 0.056

PM7_COSMO_Area_square_ang 157.92

PM7_COSMO_Volue_cubic_ang 151.29

PM7_Electron_Affinity_ev -0.056

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 9.274

PM7_Global_Hardness_ev 4.637

PM7_Global_Softness_ev 0.21565667457407806

PM7_Chemical_Potential_ev -4.581

PM7_Electronigativity_ev 4.581

PM7_Back_Donation_Energy_ev -1.15925

PM7_Electrophilicity_ev 2.262838149665732

OPENEYE_Name 3-(hydroxymethyl)phenol

SMILES c1cc(cc(c1)O)CO

Canonical_SMILES OCc1cccc(c1)O

InChI 1/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2

InChI_3D 1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,9,8/rA:17nCCCCCCCOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;s1;s2;s3;s4;s7;s7;s8;s9;/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;2.5981,-.505,0;-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;-.433,3.2604,0;3.0315,-.2556,0;

Duplicates ChEBI17069

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17069.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17069.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17069.sdf

Formula	C₇H₈O₂
MW	124.14
InChIKey	OKVJCVWFVRATSG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	0.8845
PSA	40.46
MR	34.5928
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.45114
PM7_Total_Energy_ev	-1558.13205
PM7_Electronic_Energy_ev	-6898.63981
PM7_Dipole_Debye	2.7607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	0.056
PM7_COSMO_Area_square_ang	157.92
PM7_COSMO_Volue_cubic_ang	151.29
PM7_Electron_Affinity_ev	-0.056
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	9.274
PM7_Global_Hardness_ev	4.637
PM7_Global_Softness_ev	0.21565667457407806
PM7_Chemical_Potential_ev	-4.581
PM7_Electronigativity_ev	4.581
PM7_Back_Donation_Energy_ev	-1.15925
PM7_Electrophilicity_ev	2.262838149665732
OPENEYE_Name	3-(hydroxymethyl)phenol
SMILES	c1cc(cc(c1)O)CO
Canonical_SMILES	OCc1cccc(c1)O
InChI	1/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2
InChI_3D	1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,9,8/rA:17nCCCCCCCOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;s1;s2;s3;s4;s7;s7;s8;s9;/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;2.5981,-.505,0;-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;-.433,3.2604,0;3.0315,-.2556,0;
Duplicates	ChEBI17069
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17069.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17069.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17069.sdf