CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35628 (11587)

Formula C₁₃H₁₂O₃

MW 216.24

InChIKey PHJFLPMVEFKEPL-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

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 1.96

logP 2.4755

PSA 46.53

MR 61.9848

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.52221

PM7_Total_Energy_ev -2644.43563

PM7_Electronic_Energy_ev -15328.84851

PM7_Dipole_Debye 2.4314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.513

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 246.75

PM7_COSMO_Volue_cubic_ang 258.9

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 8.513

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 2.8374837366640646

OPENEYE_Name 2-(6-methoxy-2-naphthyl)acetic acid

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

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

InChI 1/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)

AuxInfo 1/1/N:12,3,1,2,4,5,13,6,9,7,8,10,11,14,15,16/E:(14,15)/F:12,3,1,2,4,5,13,6,9,7,8,10,11,15,14,16/rA:28nCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;s9s11;d11;s11;s10s12;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s15;/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;-1.7306,-1.0025,0;5.2056,1.0084,0;-.8653,-.5012,0;-2.5974,-.5037,0;-1.7292,-2.0025,0;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;-.6147,-.9339,0;-1.1159,-.0686,0;-2.1619,-2.2531,0;

Duplicates ChEBI35628

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35628.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35628.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35628.sdf

Formula	C₁₃H₁₂O₃
MW	216.24
InChIKey	PHJFLPMVEFKEPL-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
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	1.96
logP	2.4755
PSA	46.53
MR	61.9848
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.52221
PM7_Total_Energy_ev	-2644.43563
PM7_Electronic_Energy_ev	-15328.84851
PM7_Dipole_Debye	2.4314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.513
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	246.75
PM7_COSMO_Volue_cubic_ang	258.9
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	8.513
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	2.8374837366640646
OPENEYE_Name	2-(6-methoxy-2-naphthyl)acetic acid
SMILES	c1cc(cc2c1cc(cc2)OC)CC(=O)O
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)CC(=O)O
InChI	1/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)
AuxInfo	1/1/N:12,3,1,2,4,5,13,6,9,7,8,10,11,14,15,16/E:(14,15)/F:12,3,1,2,4,5,13,6,9,7,8,10,11,15,14,16/rA:28nCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;s9s11;d11;s11;s10s12;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s15;/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;-1.7306,-1.0025,0;5.2056,1.0084,0;-.8653,-.5012,0;-2.5974,-.5037,0;-1.7292,-2.0025,0;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;-.6147,-.9339,0;-1.1159,-.0686,0;-2.1619,-2.2531,0;
Duplicates	ChEBI35628
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35628.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35628.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35628.sdf