CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37837 (12178)

Formula C₁₂H₁₀O₂

MW 186.21

InChIKey VIBOGIYPPWLDTI-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.4669

PSA 37.3

MR 55.4928

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.26532

PM7_Total_Energy_ev -2199.54245

PM7_Electronic_Energy_ev -12121.01468

PM7_Dipole_Debye 1.70927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 217.21

PM7_COSMO_Volue_cubic_ang 226.06

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -4.8255

PM7_Electronigativity_ev 4.8255

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 2.930830742605412

OPENEYE_Name 2-(2-naphthyl)acetic acid

SMILES c1ccc2cc(ccc2c1)CC(=O)O

Canonical_SMILES OC(=O)Cc1ccc2c(c1)cccc2

InChI 1/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)/f/h13H

InChI_3D 1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,6,5,7,12,10,8,9,11,13,14/E:(13,14)/F:1,2,3,4,6,5,7,12,10,8,9,11,14,13/rA:24nCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s10s11;d11;s11;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;5.2053,2.0084,0;4.3394,1.5081,0;6.0714,1.5086,0;5.205,3.0084,0;-.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;4.0893,1.9411,0;4.5895,1.0752,0;5.638,3.2585,0;

Duplicates ChEBI37837

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37837.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37837.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37837.sdf

Formula	C₁₂H₁₀O₂
MW	186.21
InChIKey	VIBOGIYPPWLDTI-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.4669
PSA	37.3
MR	55.4928
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.26532
PM7_Total_Energy_ev	-2199.54245
PM7_Electronic_Energy_ev	-12121.01468
PM7_Dipole_Debye	1.70927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	217.21
PM7_COSMO_Volue_cubic_ang	226.06
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-4.8255
PM7_Electronigativity_ev	4.8255
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	2.930830742605412
OPENEYE_Name	2-(2-naphthyl)acetic acid
SMILES	c1ccc2cc(ccc2c1)CC(=O)O
Canonical_SMILES	OC(=O)Cc1ccc2c(c1)cccc2
InChI	1/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)/f/h13H
InChI_3D	1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,6,5,7,12,10,8,9,11,13,14/E:(13,14)/F:1,2,3,4,6,5,7,12,10,8,9,11,14,13/rA:24nCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s10s11;d11;s11;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;5.2053,2.0084,0;4.3394,1.5081,0;6.0714,1.5086,0;5.205,3.0084,0;-.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;4.0893,1.9411,0;4.5895,1.0752,0;5.638,3.2585,0;
Duplicates	ChEBI37837
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37837.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37837.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37837.sdf