CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01750 (1982)

Formula C₁₂H₁₀O₂

MW 186.21

InChIKey PRPINYUDVPFIRX-NDKGDYFDNA-N

Entry_Date 2023-09-01

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 -49.39339

PM7_Total_Energy_ev -2199.48327

PM7_Electronic_Energy_ev -12398.8453

PM7_Dipole_Debye 1.71469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 213.16

PM7_COSMO_Volue_cubic_ang 225.57

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -4.826

PM7_Electronigativity_ev 4.826

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 2.952621196754564

OPENEYE_Name 2-(1-naphthyl)acetic acid

SMILES c1ccc2c(c1)cccc2CC(=O)O

Canonical_SMILES OC(=O)Cc1cccc2c1cccc2

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

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

AuxInfo 1/1/N:1,2,3,4,6,7,5,12,8,10,9,11,13,14/E:(13,14)/F:1,2,3,4,6,7,5,12,8,10,9,11,14,13/rA:24nCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s10s11;d11;s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s14;/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;2.5959,3.5124,0;2.5985,2.5124,0;3.4605,4.0147,0;1.7285,4.0101,0;-.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;2.0985,2.5111,0;3.0985,2.5137,0;1.7272,4.5101,0;

Duplicates DB01750

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01750.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01750.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01750.sdf

Formula	C₁₂H₁₀O₂
MW	186.21
InChIKey	PRPINYUDVPFIRX-NDKGDYFDNA-N
Entry_Date	2023-09-01
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	-49.39339
PM7_Total_Energy_ev	-2199.48327
PM7_Electronic_Energy_ev	-12398.8453
PM7_Dipole_Debye	1.71469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	213.16
PM7_COSMO_Volue_cubic_ang	225.57
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-4.826
PM7_Electronigativity_ev	4.826
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	2.952621196754564
OPENEYE_Name	2-(1-naphthyl)acetic acid
SMILES	c1ccc2c(c1)cccc2CC(=O)O
Canonical_SMILES	OC(=O)Cc1cccc2c1cccc2
InChI	1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)/f/h13H
InChI_3D	1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,6,7,5,12,8,10,9,11,13,14/E:(13,14)/F:1,2,3,4,6,7,5,12,8,10,9,11,14,13/rA:24nCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s10s11;d11;s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s14;/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;2.5959,3.5124,0;2.5985,2.5124,0;3.4605,4.0147,0;1.7285,4.0101,0;-.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;2.0985,2.5111,0;3.0985,2.5137,0;1.7272,4.5101,0;
Duplicates	DB01750
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01750.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01750.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01750.sdf