CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192675 (106245)

Formula C₁₂H₁₀O₃

MW 202.21

InChIKey YZBILXXOZFORFE-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.5466

PSA 46.53

MR 57.3993

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.50225

PM7_Total_Energy_ev -2494.48588

PM7_Electronic_Energy_ev -13811.83254

PM7_Dipole_Debye 3.0919

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 226.54

PM7_COSMO_Volue_cubic_ang 234.72

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 7.705

PM7_Global_Hardness_ev 3.8525

PM7_Global_Softness_ev 0.25957170668397145

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -0.963125

PM7_Electrophilicity_ev 3.2284433809214796

OPENEYE_Name 6-methoxynaphthalene-2-carboxylic acid

SMILES c1cc(cc2c1cc(cc2)OC)C(=O)O

Canonical_SMILES COc1ccc2c(c1)ccc(c2)C(=O)O

InChI 1/C12H10O3/c1-15-11-5-4-8-6-10(12(13)14)3-2-9(8)7-11/h2-7H,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H10O3/c1-15-11-5-4-8-6-10(12(13)14)3-2-9(8)7-11/h2-7H,1H3,(H,13,14)

AuxInfo 1/1/N:12,1,3,2,4,5,6,7,8,9,10,11,13,14,15/E:(13,14)/F:12,1,3,2,4,5,6,7,8,9,10,11,14,13,15/rA:25nCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;s9;;d11;s11;s10s12;s1;s2;s3;s4;s5;s6;s12;s12;s12;s14;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-.8653,-.5012,0;5.2056,1.0084,0;-1.732,-.0025,0;-.8639,-1.5012,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-1.2966,-1.7518,0;

Duplicates ChEBI192675

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192675.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192675.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192675.sdf

Formula	C₁₂H₁₀O₃
MW	202.21
InChIKey	YZBILXXOZFORFE-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.5466
PSA	46.53
MR	57.3993
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.50225
PM7_Total_Energy_ev	-2494.48588
PM7_Electronic_Energy_ev	-13811.83254
PM7_Dipole_Debye	3.0919
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	226.54
PM7_COSMO_Volue_cubic_ang	234.72
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	7.705
PM7_Global_Hardness_ev	3.8525
PM7_Global_Softness_ev	0.25957170668397145
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-0.963125
PM7_Electrophilicity_ev	3.2284433809214796
OPENEYE_Name	6-methoxynaphthalene-2-carboxylic acid
SMILES	c1cc(cc2c1cc(cc2)OC)C(=O)O
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)C(=O)O
InChI	1/C12H10O3/c1-15-11-5-4-8-6-10(12(13)14)3-2-9(8)7-11/h2-7H,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H10O3/c1-15-11-5-4-8-6-10(12(13)14)3-2-9(8)7-11/h2-7H,1H3,(H,13,14)
AuxInfo	1/1/N:12,1,3,2,4,5,6,7,8,9,10,11,13,14,15/E:(13,14)/F:12,1,3,2,4,5,6,7,8,9,10,11,14,13,15/rA:25nCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;s9;;d11;s11;s10s12;s1;s2;s3;s4;s5;s6;s12;s12;s12;s14;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-.8653,-.5012,0;5.2056,1.0084,0;-1.732,-.0025,0;-.8639,-1.5012,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-1.2966,-1.7518,0;
Duplicates	ChEBI192675
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192675.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192675.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192675.sdf