CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15992 (5321)

Formula C₁₁H₇O₃

MW 187.17

InChIKey SJJCQDRGABAVBB-MVVJRNFXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.2436

PSA 57.53

MR 52.9303

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.5937

PM7_Total_Energy_ev -2333.52488

PM7_Electronic_Energy_ev -12362.41204

PM7_Dipole_Debye 12.15964

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.225

PM7_LUMO_Energy_ev 2.336

PM7_COSMO_Area_square_ang 200.05

PM7_COSMO_Volue_cubic_ang 207.64

PM7_Electron_Affinity_ev -2.336

PM7_Ionization_Energy_ev 5.225

PM7_Energy_Gap_ev 7.561

PM7_Global_Hardness_ev 3.7805

PM7_Global_Softness_ev 0.264515275757175

PM7_Chemical_Potential_ev -1.4445

PM7_Electronigativity_ev 1.4445

PM7_Back_Donation_Energy_ev -0.945125

PM7_Electrophilicity_ev 0.27596617510911253

OPENEYE_Name 1-hydroxynaphthalene-2-carboxylate

SMILES c1ccc2c(c1)ccc(c2O)C(=O)[O-]

Canonical_SMILES OC(=O)c1ccc2c(c1O)cccc2

InChI 1/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)/p-1/fC11H7O3/q-1

InChI_3D 1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,14,12,13/E:(13,14)/F:m/E:m/rA:21nCCCCCCCCCCCO-OOHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;s11;d11;s10;s1;s2;s3;s4;s5;s6;s14;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3394,1.5081,0;4.3391,2.5081,0;5.2056,1.0084,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2478,0;2.1648,2.7612,0;

Duplicates ChEBI15992

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15992.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15992.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15992.sdf

Formula	C₁₁H₇O₃
MW	187.17
InChIKey	SJJCQDRGABAVBB-MVVJRNFXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.2436
PSA	57.53
MR	52.9303
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.5937
PM7_Total_Energy_ev	-2333.52488
PM7_Electronic_Energy_ev	-12362.41204
PM7_Dipole_Debye	12.15964
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.225
PM7_LUMO_Energy_ev	2.336
PM7_COSMO_Area_square_ang	200.05
PM7_COSMO_Volue_cubic_ang	207.64
PM7_Electron_Affinity_ev	-2.336
PM7_Ionization_Energy_ev	5.225
PM7_Energy_Gap_ev	7.561
PM7_Global_Hardness_ev	3.7805
PM7_Global_Softness_ev	0.264515275757175
PM7_Chemical_Potential_ev	-1.4445
PM7_Electronigativity_ev	1.4445
PM7_Back_Donation_Energy_ev	-0.945125
PM7_Electrophilicity_ev	0.27596617510911253
OPENEYE_Name	1-hydroxynaphthalene-2-carboxylate
SMILES	c1ccc2c(c1)ccc(c2O)C(=O)[O-]
Canonical_SMILES	OC(=O)c1ccc2c(c1O)cccc2
InChI	1/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)/p-1/fC11H7O3/q-1
InChI_3D	1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,14,12,13/E:(13,14)/F:m/E:m/rA:21nCCCCCCCCCCCO-OOHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;s11;d11;s10;s1;s2;s3;s4;s5;s6;s14;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3394,1.5081,0;4.3391,2.5081,0;5.2056,1.0084,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2478,0;2.1648,2.7612,0;
Duplicates	ChEBI15992
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15992.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15992.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15992.sdf