CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185143 (2526903)

Formula C₁₉H₁₈N₄O₂

MW 334.38

InChIKey RDTLQGGDVQNIJG-WAVZXACUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 3.7545

PSA 104

MR 95.1218

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.18009

PM7_Total_Energy_ev -3911.6167

PM7_Electronic_Energy_ev -30851.41724

PM7_Dipole_Debye 7.56966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 341.38

PM7_COSMO_Volue_cubic_ang 398.92

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -5.096

PM7_Electronigativity_ev 5.096

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 3.078380275011854

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

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

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

InChI 1/C19H18N4O2/c1-11-8-9-14(10-12(11)2)23-17(13-6-4-3-5-7-13)15(18(20)24)16(22-23)19(21)25/h3-10H,1-2H3,(H2,20,24)(H2,21,25)/f/h20-21H2

InChI_3D 1S/C19H18N4O2/c1-11-8-9-14(10-12(11)2)23-17(13-6-4-3-5-7-13)15(18(20)24)16(22-23)19(21)25/h3-10H,1-2H3,(H2,20,24)(H2,21,25)

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,11,12,9,13,10,15,14,16,17,22,23,20,21,24,25/E:(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;;s6;s8d11;s7d8;s9d10;s10;s10;s15;s11;s12;d15;s13s14s20;s16;s17;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s22;s22;s23;s23;/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;-1.9711,1.4919,0;5.1291,2.1857,0;3.6481,3.5279,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-2.1794,2.47,0;-.1833,-1.7223,0;-2.7139,.8225,0;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;-1.8777,-1.1065,0;-1.786,-.2454,0;-1.808,2.8047,0;-2.655,2.6243,0;

Duplicates CHEMBL5185143

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185143.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185143.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185143.sdf

Formula	C₁₉H₁₈N₄O₂
MW	334.38
InChIKey	RDTLQGGDVQNIJG-WAVZXACUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	3.7545
PSA	104
MR	95.1218
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.18009
PM7_Total_Energy_ev	-3911.6167
PM7_Electronic_Energy_ev	-30851.41724
PM7_Dipole_Debye	7.56966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	341.38
PM7_COSMO_Volue_cubic_ang	398.92
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-5.096
PM7_Electronigativity_ev	5.096
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	3.078380275011854
OPENEYE_Name	1-(3,4-dimethylphenyl)-5-phenyl-pyrazole-3,4-dicarboxamide
SMILES	c1ccc(cc1)c2c(c(nn2c3ccc(c(c3)C)C)C(=O)N)C(=O)N
Canonical_SMILES	NC(=O)c1nn(c(c1C(=O)N)c1ccccc1)c1ccc(c(c1)C)C
InChI	1/C19H18N4O2/c1-11-8-9-14(10-12(11)2)23-17(13-6-4-3-5-7-13)15(18(20)24)16(22-23)19(21)25/h3-10H,1-2H3,(H2,20,24)(H2,21,25)/f/h20-21H2
InChI_3D	1S/C19H18N4O2/c1-11-8-9-14(10-12(11)2)23-17(13-6-4-3-5-7-13)15(18(20)24)16(22-23)19(21)25/h3-10H,1-2H3,(H2,20,24)(H2,21,25)
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,11,12,9,13,10,15,14,16,17,22,23,20,21,24,25/E:(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;;s6;s8d11;s7d8;s9d10;s10;s10;s15;s11;s12;d15;s13s14s20;s16;s17;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s22;s22;s23;s23;/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;-1.9711,1.4919,0;5.1291,2.1857,0;3.6481,3.5279,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-2.1794,2.47,0;-.1833,-1.7223,0;-2.7139,.8225,0;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;-1.8777,-1.1065,0;-1.786,-.2454,0;-1.808,2.8047,0;-2.655,2.6243,0;
Duplicates	CHEMBL5185143
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185143.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185143.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185143.sdf