CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102336 (2496)

Formula C₁₇H₁₂O₃

MW 264.28

InChIKey SZOHGQLRLIZQHC-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.9106

PSA 57.53

MR 78.3663

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.28371

PM7_Total_Energy_ev -3135.61764

PM7_Electronic_Energy_ev -20110.8063

PM7_Dipole_Debye 3.2935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 284.3

PM7_COSMO_Volue_cubic_ang 305.38

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.8855

PM7_Electronigativity_ev 4.8855

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 3.0447901836969002

OPENEYE_Name 2-hydroxy-5-(2-naphthyl)benzoic acid

SMILES c1ccc2cc(ccc2c1)c3ccc(c(c3)C(=O)O)O

Canonical_SMILES OC(=O)c1cc(ccc1O)c1ccc2c(c1)cccc2

InChI 1/C17H12O3/c18-16-8-7-14(10-15(16)17(19)20)13-6-5-11-3-1-2-4-12(11)9-13/h1-10,18H,(H,19,20)/f/h19H

InChI_3D 1S/C17H12O3/c18-16-8-7-14(10-15(16)17(19)20)13-6-5-11-3-1-2-4-12(11)9-13/h1-10,18H,(H,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,19,18,20/E:(19,20)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,19,20,18/rA:32nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;d3s5;d4s9s11;s6d9;s7d10s13;s10;s8d15;s15;d17;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;4.3362,2.5082,0;5.2066,3.011,0;2.6012,1.5124,0;5.2041,1.0058,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;6.0745,1.5087,0;6.0802,2.5138,0;6.9392,1.0064,0;6.9365,.0064,0;6.9461,3.014,0;7.8066,1.504,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;3.9028,2.7574,0;5.205,3.511,0;2.5999,2.0124,0;5.2035,.5058,0;6.9459,3.514,0;8.2389,1.2529,0;

Duplicates CHEMBL102336

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102336.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102336.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102336.sdf

Formula	C₁₇H₁₂O₃
MW	264.28
InChIKey	SZOHGQLRLIZQHC-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.9106
PSA	57.53
MR	78.3663
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.28371
PM7_Total_Energy_ev	-3135.61764
PM7_Electronic_Energy_ev	-20110.8063
PM7_Dipole_Debye	3.2935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	284.3
PM7_COSMO_Volue_cubic_ang	305.38
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.8855
PM7_Electronigativity_ev	4.8855
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	3.0447901836969002
OPENEYE_Name	2-hydroxy-5-(2-naphthyl)benzoic acid
SMILES	c1ccc2cc(ccc2c1)c3ccc(c(c3)C(=O)O)O
Canonical_SMILES	OC(=O)c1cc(ccc1O)c1ccc2c(c1)cccc2
InChI	1/C17H12O3/c18-16-8-7-14(10-15(16)17(19)20)13-6-5-11-3-1-2-4-12(11)9-13/h1-10,18H,(H,19,20)/f/h19H
InChI_3D	1S/C17H12O3/c18-16-8-7-14(10-15(16)17(19)20)13-6-5-11-3-1-2-4-12(11)9-13/h1-10,18H,(H,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,19,18,20/E:(19,20)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,19,20,18/rA:32nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;d3s5;d4s9s11;s6d9;s7d10s13;s10;s8d15;s15;d17;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;4.3362,2.5082,0;5.2066,3.011,0;2.6012,1.5124,0;5.2041,1.0058,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;6.0745,1.5087,0;6.0802,2.5138,0;6.9392,1.0064,0;6.9365,.0064,0;6.9461,3.014,0;7.8066,1.504,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;3.9028,2.7574,0;5.205,3.511,0;2.5999,2.0124,0;5.2035,.5058,0;6.9459,3.514,0;8.2389,1.2529,0;
Duplicates	CHEMBL102336
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102336.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102336.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102336.sdf