CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI296881 (108718)

Formula C₉H₁₀O₄

MW 182.18

InChIKey DAUAQNGYDSHRET-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.402

PSA 55.76

MR 46.3853

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.83153

PM7_Total_Energy_ev -2421.04146

PM7_Electronic_Energy_ev -12551.28023

PM7_Dipole_Debye 2.38445

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 208.35

PM7_COSMO_Volue_cubic_ang 209.88

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 2.6896388283708546

OPENEYE_Name 3,4-dimethoxybenzoic acid

SMILES c1cc(c(cc1C(=O)O)OC)OC

Canonical_SMILES COc1cc(ccc1OC)C(=O)O

InChI 1/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)

AuxInfo 1/1/N:8,9,1,2,3,4,5,6,7,10,11,12,13/E:(10,11)/F:8,9,1,2,3,4,5,6,7,11,10,12,13/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;d7;s7;s5s8;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.3886,3.3732,0;.866,3.5104,0;1.7313,-1.0038,0;2.5995,.495,0;-2.3856,2.3732,0;0,3.0104,0;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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.0322,.2444,0;

Duplicates ChEBI296881

mol2_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000296750-0000296999/ChEBI296881.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000296750-0000296999/ChEBI296881.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000296750-0000296999/ChEBI296881.sdf

Formula	C₉H₁₀O₄
MW	182.18
InChIKey	DAUAQNGYDSHRET-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.402
PSA	55.76
MR	46.3853
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.83153
PM7_Total_Energy_ev	-2421.04146
PM7_Electronic_Energy_ev	-12551.28023
PM7_Dipole_Debye	2.38445
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	208.35
PM7_COSMO_Volue_cubic_ang	209.88
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	2.6896388283708546
OPENEYE_Name	3,4-dimethoxybenzoic acid
SMILES	c1cc(c(cc1C(=O)O)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)C(=O)O
InChI	1/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
AuxInfo	1/1/N:8,9,1,2,3,4,5,6,7,10,11,12,13/E:(10,11)/F:8,9,1,2,3,4,5,6,7,11,10,12,13/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;d7;s7;s5s8;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.3886,3.3732,0;.866,3.5104,0;1.7313,-1.0038,0;2.5995,.495,0;-2.3856,2.3732,0;0,3.0104,0;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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.0322,.2444,0;
Duplicates	ChEBI296881
mol2_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000296750-0000296999/ChEBI296881.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000296750-0000296999/ChEBI296881.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000296750-0000296999/ChEBI296881.sdf