CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104486 (4667)

Formula C₁₉H₁₄O₂

MW 274.32

InChIKey NQTCFJMUTPBQKW-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

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 4.73

logP 4.66

PSA 37.3

MR 85.3933

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.95473

PM7_Total_Energy_ev -3110.91575

PM7_Electronic_Energy_ev -20298.29917

PM7_Dipole_Debye 4.07791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -1.281

PM7_COSMO_Area_square_ang 311.25

PM7_COSMO_Volue_cubic_ang 336.07

PM7_Electron_Affinity_ev 1.281

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 7.133

PM7_Global_Hardness_ev 3.5665

PM7_Global_Softness_ev 0.28038693396887704

PM7_Chemical_Potential_ev -4.8475

PM7_Electronigativity_ev 4.8475

PM7_Back_Donation_Energy_ev -0.891625

PM7_Electrophilicity_ev 3.294302011776251

OPENEYE_Name 4-[(~{E})-2-azulen-1-ylvinyl]benzoic acid

SMILES c1cc(ccc1C=Cc2ccc-3cccccc23)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)/C=C/c1ccc2c1ccccc2

InChI 1/C19H14O2/c20-19(21)17-10-7-14(8-11-17)6-9-16-13-12-15-4-2-1-3-5-18(15)16/h1-13H,(H,20,21)/f/h20H

InChI_3D 1S/C19H14O2/c20-19(21)17-10-7-14(8-11-17)6-9-16-13-12-15-4-2-1-3-5-18(15)16/h1-13H,(H,20,21)/b9-6+

AuxInfo 1/1/N:7,8,9,13,10,17,1,2,18,3,4,11,12,5,14,16,6,15,19,20,21/E:(7,8)(10,11)(20,21)/F:7,8,9,13,10,17,1,2,18,3,4,11,12,5,14,16,6,15,19,21,20/E:(7,8)(10,11)/rA:35nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;d9;;d11;s8;s11d13;s10s14;s12d15;s5;s16w17;s6;d19;s19;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s17;s18;s21;/rC:2.4523,4.2039,0;4.0997,3.6597,0;2.7676,5.1583,0;4.415,4.6142,0;3.12,3.4594,0;3.7505,5.3683,0;;.434,-.9043,0;.4318,.9084,0;1.4123,1.1345,0;3.15,-.8066,0;3.7428,.0008,0;1.4131,-1.1217,0;2.1989,-.4923,0;2.2003,.5077,0;3.1582,.8139,0;2.8063,2.5098,0;3.4718,1.7634,0;4.0642,6.3179,0;5.0433,6.521,0;3.3987,7.0643,0;1.9629,4.1016,0;4.432,3.286,0;2.4337,5.5305,0;4.9049,4.7143,0;-.5,-.0009,0;.1231,-1.2959,0;.1186,1.2982,0;1.5227,1.6222,0;3.3021,-1.2829,0;4.2428,-.0017,0;1.5263,-1.6087,0;2.3168,2.4083,0;3.9614,1.865,0;3.5555,7.539,0;

Duplicates CHEMBL104486

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104486.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104486.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104486.sdf

Formula	C₁₉H₁₄O₂
MW	274.32
InChIKey	NQTCFJMUTPBQKW-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
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	4.73
logP	4.66
PSA	37.3
MR	85.3933
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.95473
PM7_Total_Energy_ev	-3110.91575
PM7_Electronic_Energy_ev	-20298.29917
PM7_Dipole_Debye	4.07791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-1.281
PM7_COSMO_Area_square_ang	311.25
PM7_COSMO_Volue_cubic_ang	336.07
PM7_Electron_Affinity_ev	1.281
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	7.133
PM7_Global_Hardness_ev	3.5665
PM7_Global_Softness_ev	0.28038693396887704
PM7_Chemical_Potential_ev	-4.8475
PM7_Electronigativity_ev	4.8475
PM7_Back_Donation_Energy_ev	-0.891625
PM7_Electrophilicity_ev	3.294302011776251
OPENEYE_Name	4-[(~{E})-2-azulen-1-ylvinyl]benzoic acid
SMILES	c1cc(ccc1C=Cc2ccc-3cccccc23)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)/C=C/c1ccc2c1ccccc2
InChI	1/C19H14O2/c20-19(21)17-10-7-14(8-11-17)6-9-16-13-12-15-4-2-1-3-5-18(15)16/h1-13H,(H,20,21)/f/h20H
InChI_3D	1S/C19H14O2/c20-19(21)17-10-7-14(8-11-17)6-9-16-13-12-15-4-2-1-3-5-18(15)16/h1-13H,(H,20,21)/b9-6+
AuxInfo	1/1/N:7,8,9,13,10,17,1,2,18,3,4,11,12,5,14,16,6,15,19,20,21/E:(7,8)(10,11)(20,21)/F:7,8,9,13,10,17,1,2,18,3,4,11,12,5,14,16,6,15,19,21,20/E:(7,8)(10,11)/rA:35nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;d9;;d11;s8;s11d13;s10s14;s12d15;s5;s16w17;s6;d19;s19;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s17;s18;s21;/rC:2.4523,4.2039,0;4.0997,3.6597,0;2.7676,5.1583,0;4.415,4.6142,0;3.12,3.4594,0;3.7505,5.3683,0;;.434,-.9043,0;.4318,.9084,0;1.4123,1.1345,0;3.15,-.8066,0;3.7428,.0008,0;1.4131,-1.1217,0;2.1989,-.4923,0;2.2003,.5077,0;3.1582,.8139,0;2.8063,2.5098,0;3.4718,1.7634,0;4.0642,6.3179,0;5.0433,6.521,0;3.3987,7.0643,0;1.9629,4.1016,0;4.432,3.286,0;2.4337,5.5305,0;4.9049,4.7143,0;-.5,-.0009,0;.1231,-1.2959,0;.1186,1.2982,0;1.5227,1.6222,0;3.3021,-1.2829,0;4.2428,-.0017,0;1.5263,-1.6087,0;2.3168,2.4083,0;3.9614,1.865,0;3.5555,7.539,0;
Duplicates	CHEMBL104486
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104486.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104486.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104486.sdf