CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36466 (11844)

Formula C₁₁H₈O₂

MW 172.18

InChIKey LNETULKMXZVUST-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

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 2.02

logP 2.538

PSA 37.3

MR 50.9073

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.6544

PM7_Total_Energy_ev -2049.46825

PM7_Electronic_Energy_ev -10897.2747

PM7_Dipole_Debye 2.22639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -1.267

PM7_COSMO_Area_square_ang 194.22

PM7_COSMO_Volue_cubic_ang 200.48

PM7_Electron_Affinity_ev 1.267

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 7.791

PM7_Global_Hardness_ev 3.8955

PM7_Global_Softness_ev 0.2567064561673726

PM7_Chemical_Potential_ev -5.1625

PM7_Electronigativity_ev 5.1625

PM7_Back_Donation_Energy_ev -0.973875

PM7_Electrophilicity_ev 3.4207940251572326

OPENEYE_Name naphthalene-1-carboxylic acid

SMILES c1ccc2c(c1)cccc2C(=O)O

Canonical_SMILES OC(=O)c1cccc2c1cccc2

InChI 1/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/f/h12H

InChI_3D 1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,10,11,12,13/E:(12,13)/F:1,2,3,4,6,5,7,8,9,10,11,13,12/rA:21nCCCCCCCCCCCOOHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;d11;s11;s1;s2;s3;s4;s5;s6;s7;s13;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5985,2.5124,0;3.4632,3.0147,0;1.7312,3.0101,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;1.7298,3.5101,0;

Duplicates ChEBI36466

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36466.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36466.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36466.sdf

Formula	C₁₁H₈O₂
MW	172.18
InChIKey	LNETULKMXZVUST-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
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	2.02
logP	2.538
PSA	37.3
MR	50.9073
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.6544
PM7_Total_Energy_ev	-2049.46825
PM7_Electronic_Energy_ev	-10897.2747
PM7_Dipole_Debye	2.22639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-1.267
PM7_COSMO_Area_square_ang	194.22
PM7_COSMO_Volue_cubic_ang	200.48
PM7_Electron_Affinity_ev	1.267
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	7.791
PM7_Global_Hardness_ev	3.8955
PM7_Global_Softness_ev	0.2567064561673726
PM7_Chemical_Potential_ev	-5.1625
PM7_Electronigativity_ev	5.1625
PM7_Back_Donation_Energy_ev	-0.973875
PM7_Electrophilicity_ev	3.4207940251572326
OPENEYE_Name	naphthalene-1-carboxylic acid
SMILES	c1ccc2c(c1)cccc2C(=O)O
Canonical_SMILES	OC(=O)c1cccc2c1cccc2
InChI	1/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/f/h12H
InChI_3D	1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,10,11,12,13/E:(12,13)/F:1,2,3,4,6,5,7,8,9,10,11,13,12/rA:21nCCCCCCCCCCCOOHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;d11;s11;s1;s2;s3;s4;s5;s6;s7;s13;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5985,2.5124,0;3.4632,3.0147,0;1.7312,3.0101,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;1.7298,3.5101,0;
Duplicates	ChEBI36466
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36466.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36466.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36466.sdf