CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193963 (107300)

Formula C₇H₈O₃

MW 140.14

InChIKey JXZABYGWFNGNLB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 1.1064

PSA 49.69

MR 36.98

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.25111

PM7_Total_Energy_ev -1853.01164

PM7_Electronic_Energy_ev -8455.22119

PM7_Dipole_Debye 3.19731

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -0.155

PM7_COSMO_Area_square_ang 167.69

PM7_COSMO_Volue_cubic_ang 162.51

PM7_Electron_Affinity_ev 0.155

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -4.361

PM7_Electronigativity_ev 4.361

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 2.2608560389919163

OPENEYE_Name 4-methoxybenzene-1,2-diol

SMILES c1cc(c(cc1OC)O)O

Canonical_SMILES COc1ccc(c(c1)O)O

InChI 1/C7H8O3/c1-10-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

InChI_3D 1S/C7H8O3/c1-10-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10/rA:18nCCCCCCCOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s5;s6;s4s7;s1;s2;s3;s7;s7;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI193963

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193963.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193963.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193963.sdf

Formula	C₇H₈O₃
MW	140.14
InChIKey	JXZABYGWFNGNLB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	1.1064
PSA	49.69
MR	36.98
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.25111
PM7_Total_Energy_ev	-1853.01164
PM7_Electronic_Energy_ev	-8455.22119
PM7_Dipole_Debye	3.19731
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-0.155
PM7_COSMO_Area_square_ang	167.69
PM7_COSMO_Volue_cubic_ang	162.51
PM7_Electron_Affinity_ev	0.155
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-4.361
PM7_Electronigativity_ev	4.361
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	2.2608560389919163
OPENEYE_Name	4-methoxybenzene-1,2-diol
SMILES	c1cc(c(cc1OC)O)O
Canonical_SMILES	COc1ccc(c(c1)O)O
InChI	1/C7H8O3/c1-10-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
InChI_3D	1S/C7H8O3/c1-10-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10/rA:18nCCCCCCCOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s5;s6;s4s7;s1;s2;s3;s7;s7;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI193963
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193963.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193963.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193963.sdf