CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193962 (107299)

Formula C₇H₈O₃

MW 140.14

InChIKey GPJJASIJVRXZFI-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 -97.87962

PM7_Total_Energy_ev -1853.03704

PM7_Electronic_Energy_ev -8487.69215

PM7_Dipole_Debye 0.38779

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 167.23

PM7_COSMO_Volue_cubic_ang 162.67

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.3255

PM7_Electronigativity_ev 4.3255

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.252311333814855

OPENEYE_Name 4-methoxybenzene-1,3-diol

SMILES c1cc(c(cc1O)O)OC

Canonical_SMILES COc1ccc(cc1O)O

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

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

AuxInfo 1/0/N:7,1,2,3,4,6,5,8,9,10/rA:18nCCCCCCCOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s6;s5s7;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;-2.3886,3.3732,0;1.7328,-.0038,0;0,3.0104,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.1662,.2456,0;.433,3.2604,0;

Duplicates ChEBI193962

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193962.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193962.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193962.sdf

Formula	C₇H₈O₃
MW	140.14
InChIKey	GPJJASIJVRXZFI-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	-97.87962
PM7_Total_Energy_ev	-1853.03704
PM7_Electronic_Energy_ev	-8487.69215
PM7_Dipole_Debye	0.38779
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	167.23
PM7_COSMO_Volue_cubic_ang	162.67
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.3255
PM7_Electronigativity_ev	4.3255
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.252311333814855
OPENEYE_Name	4-methoxybenzene-1,3-diol
SMILES	c1cc(c(cc1O)O)OC
Canonical_SMILES	COc1ccc(cc1O)O
InChI	1/C7H8O3/c1-10-7-3-2-5(8)4-6(7)9/h2-4,8-9H,1H3
InChI_3D	1S/C7H8O3/c1-10-7-3-2-5(8)4-6(7)9/h2-4,8-9H,1H3
AuxInfo	1/0/N:7,1,2,3,4,6,5,8,9,10/rA:18nCCCCCCCOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s6;s5s7;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;-2.3886,3.3732,0;1.7328,-.0038,0;0,3.0104,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.1662,.2456,0;.433,3.2604,0;
Duplicates	ChEBI193962
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193962.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193962.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193962.sdf