CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104480 (4657)

Formula C₁₃H₁₂O₃

MW 216.24

InChIKey CVZSXWSEUDDNMJ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

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 2.14

logP 2.1715

PSA 54.37

MR 59.8973

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.36556

PM7_Total_Energy_ev -2644.57075

PM7_Electronic_Energy_ev -16232.23687

PM7_Dipole_Debye 8.02154

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.285

PM7_LUMO_Energy_ev -1.406

PM7_COSMO_Area_square_ang 231.4

PM7_COSMO_Volue_cubic_ang 254.85

PM7_Electron_Affinity_ev 1.406

PM7_Ionization_Energy_ev 10.285

PM7_Energy_Gap_ev 8.879

PM7_Global_Hardness_ev 4.4395

PM7_Global_Softness_ev 0.22525059128280212

PM7_Chemical_Potential_ev -5.8455

PM7_Electronigativity_ev 5.8455

PM7_Back_Donation_Energy_ev -1.109875

PM7_Electrophilicity_ev 3.8483917389345645

OPENEYE_Name 4,4-dimethyl-1-oxo-naphthalene-2-carboxylic acid

SMILES c1ccc2c(c1)C(=O)C(=CC2(C)C)C(=O)O

Canonical_SMILES OC(=O)C1=CC(C)(C)c2c(C1=O)cccc2

InChI 1/C13H12O3/c1-13(2)7-9(12(15)16)11(14)8-5-3-4-6-10(8)13/h3-7H,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H12O3/c1-13(2)7-9(12(15)16)11(14)8-5-3-4-6-10(8)13/h3-7H,1-2H3,(H,15,16)

AuxInfo 1/1/N:12,13,1,2,3,4,7,5,9,6,8,10,11,14,15,16/E:(1,2)(15,16)/F:12,13,1,2,3,4,7,5,9,6,8,10,11,14,16,15/E:(1,2)/rA:28nCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;d7s8;s9;s6s7;s11;s11;d8;d10;s10;s1;s2;s3;s4;s7;s12;s12;s12;s13;s13;s13;s16;/rC:0,-1.0057,0;;.8679,-1.5035,0;.8679,.5078,0;1.7371,-1.0057,0;1.7358,0,0;3.4735,.0022,0;2.6038,-1.5046,0;3.4748,-1.0035,0;4.3408,-1.5036,0;2.6012,.5067,0;1.9555,1.2703,0;3.724,1.849,0;2.6037,-2.5046,0;4.3407,-2.5036,0;5.2069,-1.0037,0;-.4327,-1.2563,0;-.4337,.2487,0;.8677,-2.0035,0;.8679,1.0078,0;3.9064,.2523,0;1.5737,.9474,0;2.3373,1.5931,0;1.6326,1.6521,0;4.1075,1.5282,0;3.3405,2.1698,0;4.0448,2.2325,0;5.6398,-1.2538,0;

Duplicates CHEMBL104480

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104480.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104480.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104480.sdf

Formula	C₁₃H₁₂O₃
MW	216.24
InChIKey	CVZSXWSEUDDNMJ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
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	2.14
logP	2.1715
PSA	54.37
MR	59.8973
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.36556
PM7_Total_Energy_ev	-2644.57075
PM7_Electronic_Energy_ev	-16232.23687
PM7_Dipole_Debye	8.02154
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.285
PM7_LUMO_Energy_ev	-1.406
PM7_COSMO_Area_square_ang	231.4
PM7_COSMO_Volue_cubic_ang	254.85
PM7_Electron_Affinity_ev	1.406
PM7_Ionization_Energy_ev	10.285
PM7_Energy_Gap_ev	8.879
PM7_Global_Hardness_ev	4.4395
PM7_Global_Softness_ev	0.22525059128280212
PM7_Chemical_Potential_ev	-5.8455
PM7_Electronigativity_ev	5.8455
PM7_Back_Donation_Energy_ev	-1.109875
PM7_Electrophilicity_ev	3.8483917389345645
OPENEYE_Name	4,4-dimethyl-1-oxo-naphthalene-2-carboxylic acid
SMILES	c1ccc2c(c1)C(=O)C(=CC2(C)C)C(=O)O
Canonical_SMILES	OC(=O)C1=CC(C)(C)c2c(C1=O)cccc2
InChI	1/C13H12O3/c1-13(2)7-9(12(15)16)11(14)8-5-3-4-6-10(8)13/h3-7H,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H12O3/c1-13(2)7-9(12(15)16)11(14)8-5-3-4-6-10(8)13/h3-7H,1-2H3,(H,15,16)
AuxInfo	1/1/N:12,13,1,2,3,4,7,5,9,6,8,10,11,14,15,16/E:(1,2)(15,16)/F:12,13,1,2,3,4,7,5,9,6,8,10,11,14,16,15/E:(1,2)/rA:28nCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;d7s8;s9;s6s7;s11;s11;d8;d10;s10;s1;s2;s3;s4;s7;s12;s12;s12;s13;s13;s13;s16;/rC:0,-1.0057,0;;.8679,-1.5035,0;.8679,.5078,0;1.7371,-1.0057,0;1.7358,0,0;3.4735,.0022,0;2.6038,-1.5046,0;3.4748,-1.0035,0;4.3408,-1.5036,0;2.6012,.5067,0;1.9555,1.2703,0;3.724,1.849,0;2.6037,-2.5046,0;4.3407,-2.5036,0;5.2069,-1.0037,0;-.4327,-1.2563,0;-.4337,.2487,0;.8677,-2.0035,0;.8679,1.0078,0;3.9064,.2523,0;1.5737,.9474,0;2.3373,1.5931,0;1.6326,1.6521,0;4.1075,1.5282,0;3.3405,2.1698,0;4.0448,2.2325,0;5.6398,-1.2538,0;
Duplicates	CHEMBL104480
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104480.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104480.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104480.sdf