CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7440_s0 (3304)

Formula C₁₃H₁₂O₃

MW 216.24

InChIKey HMIVVAPMRQMNAK-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 1

Chiral_Centers 1

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 2.46

logP 2.6917

PSA 46.53

MR 61.8258

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.001

PM7_Total_Energy_ev -2644.27688

PM7_Electronic_Energy_ev -15723.67185

PM7_Dipole_Debye 2.73454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 241.56

PM7_COSMO_Volue_cubic_ang 264.75

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 2.9558944895886237

OPENEYE_Name (2~{R})-2-(2-naphthyloxy)propanoic acid

SMILES c1ccc2cc(ccc2c1)OC(C(=O)O)C

Canonical_SMILES OC(=O)[C@H](Oc1ccc2c(c1)cccc2)C

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

InChI_3D 1S/C13H12O3/c1-9(13(14)15)16-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,14,15)/t9-/m1/s1

AuxInfo 1/1/N:12,1,2,3,4,5,6,7,13,8,9,10,11,14,15,16/E:(14,15)/F:12,1,2,3,4,5,6,7,13,8,9,10,11,15,14,16/rA:28cCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;s11s12;d11;s11;s10s13;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s15;/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;5.3391,2.5084,0;4.3389,3.5081,0;4.3391,2.5081,0;5.8394,1.6425,0;5.8389,3.3746,0;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;3.8389,3.508,0;4.8389,3.5083,0;4.3387,4.0081,0;3.8391,2.508,0;6.3389,3.3747,0;

Duplicates ChEBI7440_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7440_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7440_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7440_s0.sdf

Formula	C₁₃H₁₂O₃
MW	216.24
InChIKey	HMIVVAPMRQMNAK-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	1
Chiral_Centers	1
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	2.46
logP	2.6917
PSA	46.53
MR	61.8258
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.001
PM7_Total_Energy_ev	-2644.27688
PM7_Electronic_Energy_ev	-15723.67185
PM7_Dipole_Debye	2.73454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	241.56
PM7_COSMO_Volue_cubic_ang	264.75
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	2.9558944895886237
OPENEYE_Name	(2~{R})-2-(2-naphthyloxy)propanoic acid
SMILES	c1ccc2cc(ccc2c1)OC(C(=O)O)C
Canonical_SMILES	OC(=O)[C@H](Oc1ccc2c(c1)cccc2)C
InChI	1/C13H12O3/c1-9(13(14)15)16-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H12O3/c1-9(13(14)15)16-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,14,15)/t9-/m1/s1
AuxInfo	1/1/N:12,1,2,3,4,5,6,7,13,8,9,10,11,14,15,16/E:(14,15)/F:12,1,2,3,4,5,6,7,13,8,9,10,11,15,14,16/rA:28cCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;s11s12;d11;s11;s10s13;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s15;/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;5.3391,2.5084,0;4.3389,3.5081,0;4.3391,2.5081,0;5.8394,1.6425,0;5.8389,3.3746,0;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;3.8389,3.508,0;4.8389,3.5083,0;4.3387,4.0081,0;3.8391,2.508,0;6.3389,3.3747,0;
Duplicates	ChEBI7440_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7440_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7440_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7440_s0.sdf