CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50397 (14392)

Formula C₁₂H₁₀O₃

MW 202.21

InChIKey RZCJYMOBWVJQGV-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 4

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 1.93

logP 2.3032

PSA 46.53

MR 57.0188

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.75668

PM7_Total_Energy_ev -2494.16078

PM7_Electronic_Energy_ev -13666.13181

PM7_Dipole_Debye 2.81883

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 230.18

PM7_COSMO_Volue_cubic_ang 235.77

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 2.964597912909044

OPENEYE_Name 2-(2-naphthyloxy)acetic acid

SMILES c1ccc2cc(ccc2c1)OCC(=O)O

Canonical_SMILES OC(=O)COc1ccc2c(c1)cccc2

InChI 1/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)/f/h13H

InChI_3D 1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,8,9,10,11,13,14,15/E:(13,14)/F:1,2,3,4,5,6,7,12,8,9,10,11,14,13,15/rA:25nCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s11;d11;s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s12;s12;s14;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3389,3.5081,0;4.3391,2.5081,0;5.2047,4.0084,0;3.4727,4.0079,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;4.8391,2.5083,0;3.8391,2.508,0;3.4726,4.5079,0;

Duplicates ChEBI50397

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50397.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50397.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50397.sdf

Formula	C₁₂H₁₀O₃
MW	202.21
InChIKey	RZCJYMOBWVJQGV-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	4
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	1.93
logP	2.3032
PSA	46.53
MR	57.0188
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.75668
PM7_Total_Energy_ev	-2494.16078
PM7_Electronic_Energy_ev	-13666.13181
PM7_Dipole_Debye	2.81883
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	230.18
PM7_COSMO_Volue_cubic_ang	235.77
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	2.964597912909044
OPENEYE_Name	2-(2-naphthyloxy)acetic acid
SMILES	c1ccc2cc(ccc2c1)OCC(=O)O
Canonical_SMILES	OC(=O)COc1ccc2c(c1)cccc2
InChI	1/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)/f/h13H
InChI_3D	1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,8,9,10,11,13,14,15/E:(13,14)/F:1,2,3,4,5,6,7,12,8,9,10,11,14,13,15/rA:25nCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s11;d11;s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s12;s12;s14;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3389,3.5081,0;4.3391,2.5081,0;5.2047,4.0084,0;3.4727,4.0079,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;4.8391,2.5083,0;3.8391,2.508,0;3.4726,4.5079,0;
Duplicates	ChEBI50397
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50397.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50397.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50397.sdf