CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36298 (11783)

Formula C₁₁H₇O₂

MW 171.18

InChIKey LNETULKMXZVUST-YXMJCXBBNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.538

PSA 37.3

MR 50.9073

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.41616

PM7_Total_Energy_ev -2037.52305

PM7_Electronic_Energy_ev -10614.33497

PM7_Dipole_Debye 11.55771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.994

PM7_LUMO_Energy_ev 2.46

PM7_COSMO_Area_square_ang 193.04

PM7_COSMO_Volue_cubic_ang 199.44

PM7_Electron_Affinity_ev -2.46

PM7_Ionization_Energy_ev 4.994

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -1.267

PM7_Electronigativity_ev 1.267

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 0.2153594043466595

OPENEYE_Name naphthalene-1-carboxylate

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)/p-1/fC11H7O2/q-1

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:m/E:m/rA:20nCCCCCCCCCCCO-OHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;s11;d11;s1;s2;s3;s4;s5;s6;s7;/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;1.7312,3.0101,0;3.4632,3.0147,0;-.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;

Duplicates ChEBI36298

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36298.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36298.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36298.sdf

Formula	C₁₁H₇O₂
MW	171.18
InChIKey	LNETULKMXZVUST-YXMJCXBBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.538
PSA	37.3
MR	50.9073
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.41616
PM7_Total_Energy_ev	-2037.52305
PM7_Electronic_Energy_ev	-10614.33497
PM7_Dipole_Debye	11.55771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.994
PM7_LUMO_Energy_ev	2.46
PM7_COSMO_Area_square_ang	193.04
PM7_COSMO_Volue_cubic_ang	199.44
PM7_Electron_Affinity_ev	-2.46
PM7_Ionization_Energy_ev	4.994
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-1.267
PM7_Electronigativity_ev	1.267
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	0.2153594043466595
OPENEYE_Name	naphthalene-1-carboxylate
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)/p-1/fC11H7O2/q-1
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:m/E:m/rA:20nCCCCCCCCCCCO-OHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;s11;d11;s1;s2;s3;s4;s5;s6;s7;/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;1.7312,3.0101,0;3.4632,3.0147,0;-.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;
Duplicates	ChEBI36298
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36298.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36298.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36298.sdf