CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189559 (2531650)

Formula C₁₉H₁₆N₂O₄

MW 336.35

InChIKey LJEDZTZEINIBSU-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.06

logP 3.5525

PSA 92.42

MR 92.8506

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.88015

PM7_Total_Energy_ev -4102.3542

PM7_Electronic_Energy_ev -31021.72383

PM7_Dipole_Debye 7.72818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 339.01

PM7_COSMO_Volue_cubic_ang 395.18

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 8.433

PM7_Global_Hardness_ev 4.2165

PM7_Global_Softness_ev 0.23716352424997036

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -1.054125

PM7_Electrophilicity_ev 3.1408113660618997

OPENEYE_Name 1-(3,4-dimethylphenyl)-5-phenyl-pyrazole-3,4-dicarboxylic acid

SMILES c1ccc(cc1)c2c(c(nn2c3ccc(c(c3)C)C)C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1nn(c(c1C(=O)O)c1ccccc1)c1ccc(c(c1)C)C

InChI 1/C19H16N2O4/c1-11-8-9-14(10-12(11)2)21-17(13-6-4-3-5-7-13)15(18(22)23)16(20-21)19(24)25/h3-10H,1-2H3,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C19H16N2O4/c1-11-8-9-14(10-12(11)2)21-17(13-6-4-3-5-7-13)15(18(22)23)16(20-21)19(24)25/h3-10H,1-2H3,(H,22,23)(H,24,25)

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,11,12,9,13,10,15,14,16,17,20,21,22,24,23,25/E:(4,5)(6,7)(22,23)(24,25)/F:18,19,1,2,3,4,5,6,7,8,11,12,9,13,10,15,14,16,17,20,21,24,22,25,23/E:(4,5)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;;s6;s8d11;s7d8;s9d10;s10;s10;s15;s11;s12;d15;s13s14s20;d16;d17;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s24;s25;/rC:3.2081,-3.0449,0;2.2138,-3.1511,0;3.6186,-2.133,0;1.6239,-2.3372,0;3.0288,-1.3191,0;3.9712,.8996,0;3.0148,.5903,0;2.4809,2.2411,0;2.0284,-1.417,0;;4.1777,1.8781,0;3.4374,2.5504,0;2.2648,1.2595,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;-1.2577,1.2604,0;5.1291,2.1857,0;3.6481,3.5279,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-1.466,2.2385,0;-.1833,-1.7223,0;-2.0006,.591,0;3.5015,-3.4498,0;2.0105,-3.6079,0;4.116,-2.0821,0;1.1267,-2.3903,0;3.234,-.8631,0;4.3428,.565,0;2.9116,.101,0;2.1108,2.5773,0;4.9753,2.6615,0;5.283,1.71,0;5.6049,2.3396,0;3.1593,3.6333,0;4.1369,3.4226,0;3.7534,4.0167,0;-.4777,-2.1264,0;-2.4761,.7453,0;

Duplicates CHEMBL5189559

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189559.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189559.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189559.sdf

Formula	C₁₉H₁₆N₂O₄
MW	336.35
InChIKey	LJEDZTZEINIBSU-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.06
logP	3.5525
PSA	92.42
MR	92.8506
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.88015
PM7_Total_Energy_ev	-4102.3542
PM7_Electronic_Energy_ev	-31021.72383
PM7_Dipole_Debye	7.72818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	339.01
PM7_COSMO_Volue_cubic_ang	395.18
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	8.433
PM7_Global_Hardness_ev	4.2165
PM7_Global_Softness_ev	0.23716352424997036
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-1.054125
PM7_Electrophilicity_ev	3.1408113660618997
OPENEYE_Name	1-(3,4-dimethylphenyl)-5-phenyl-pyrazole-3,4-dicarboxylic acid
SMILES	c1ccc(cc1)c2c(c(nn2c3ccc(c(c3)C)C)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1nn(c(c1C(=O)O)c1ccccc1)c1ccc(c(c1)C)C
InChI	1/C19H16N2O4/c1-11-8-9-14(10-12(11)2)21-17(13-6-4-3-5-7-13)15(18(22)23)16(20-21)19(24)25/h3-10H,1-2H3,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C19H16N2O4/c1-11-8-9-14(10-12(11)2)21-17(13-6-4-3-5-7-13)15(18(22)23)16(20-21)19(24)25/h3-10H,1-2H3,(H,22,23)(H,24,25)
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,11,12,9,13,10,15,14,16,17,20,21,22,24,23,25/E:(4,5)(6,7)(22,23)(24,25)/F:18,19,1,2,3,4,5,6,7,8,11,12,9,13,10,15,14,16,17,20,21,24,22,25,23/E:(4,5)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;;s6;s8d11;s7d8;s9d10;s10;s10;s15;s11;s12;d15;s13s14s20;d16;d17;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s24;s25;/rC:3.2081,-3.0449,0;2.2138,-3.1511,0;3.6186,-2.133,0;1.6239,-2.3372,0;3.0288,-1.3191,0;3.9712,.8996,0;3.0148,.5903,0;2.4809,2.2411,0;2.0284,-1.417,0;;4.1777,1.8781,0;3.4374,2.5504,0;2.2648,1.2595,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;-1.2577,1.2604,0;5.1291,2.1857,0;3.6481,3.5279,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-1.466,2.2385,0;-.1833,-1.7223,0;-2.0006,.591,0;3.5015,-3.4498,0;2.0105,-3.6079,0;4.116,-2.0821,0;1.1267,-2.3903,0;3.234,-.8631,0;4.3428,.565,0;2.9116,.101,0;2.1108,2.5773,0;4.9753,2.6615,0;5.283,1.71,0;5.6049,2.3396,0;3.1593,3.6333,0;4.1369,3.4226,0;3.7534,4.0167,0;-.4777,-2.1264,0;-2.4761,.7453,0;
Duplicates	CHEMBL5189559
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189559.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189559.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189559.sdf