CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195432 (2538155)

Formula C₂₃H₂₁N₅O₂

MW 399.45

InChIKey QPZMJIYSFXPVDH-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 3.8187

PSA 92.67

MR 116.369

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.56929

PM7_Total_Energy_ev -4628.92487

PM7_Electronic_Energy_ev -38506.22301

PM7_Dipole_Debye 4.83517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.442

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 417.43

PM7_COSMO_Volue_cubic_ang 476.07

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 9.442

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -5.3215

PM7_Electronigativity_ev 5.3215

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 3.4362774238563283

OPENEYE_Name ~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]-4-phenyl-benzamide

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)Nc3cc(nn3c4nc(cc(=O)[nH]4)CC)C

Canonical_SMILES CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1ccc(cc1)c1ccccc1)C

InChI 1/C23H21N5O2/c1-3-19-14-21(29)26-23(24-19)28-20(13-15(2)27-28)25-22(30)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H,25,30)(H,24,26,29)/f/h25-26H

InChI_3D 1S/C23H21N5O2/c1-3-19-14-21(29)26-23(24-19)28-20(13-15(2)27-28)25-22(30)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H,25,30)(H,24,26,29)

AuxInfo 1/1/N:22,21,23,1,2,3,4,5,6,7,8,9,10,16,14,11,12,13,17,15,18,20,19,25,28,27,24,26,29,30/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7s11;s8d9;s10;d10;;d16;s16;;s13;s14;;s17s22;d14;s17d19;s15s19s24;s18s19;s15s20;d18;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;/rC:-2.2834,8.1877,0;-2.4968,7.2107,0;-1.3324,8.4969,0;-1.7516,6.5361,0;-.5872,7.8223,0;-.2651,5.1903,0;.8993,6.4766,0;.4801,4.5157,0;1.6445,5.802,0;3.6908,2.705,0;-.793,6.8385,0;-.0517,6.1673,0;1.4387,4.8181,0;4.1872,1.837,0;2.7108,2.4983,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.1801,4.147,0;5.1816,1.7314,0;.8674,-2.4976,0;.8674,-1.4976,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;1.9695,3.1694,0;-.8675,1.5026,0;3.1319,4.4534,0;-2.6541,8.5233,0;-2.973,7.0582,0;-1.2278,8.9859,0;-1.8583,6.0476,0;-.1117,7.977,0;-.7412,5.0378,0;1.0039,6.9655,0;.3734,4.0272,0;2.12,5.9566,0;3.8954,3.1612,0;-.4327,-.2506,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;1.4936,3.0162,0;

Duplicates CHEMBL5195432

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195432.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195432.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195432.sdf

Formula	C₂₃H₂₁N₅O₂
MW	399.45
InChIKey	QPZMJIYSFXPVDH-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	3.8187
PSA	92.67
MR	116.369
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.56929
PM7_Total_Energy_ev	-4628.92487
PM7_Electronic_Energy_ev	-38506.22301
PM7_Dipole_Debye	4.83517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.442
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	417.43
PM7_COSMO_Volue_cubic_ang	476.07
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	9.442
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-5.3215
PM7_Electronigativity_ev	5.3215
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	3.4362774238563283
OPENEYE_Name	~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]-4-phenyl-benzamide
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)Nc3cc(nn3c4nc(cc(=O)[nH]4)CC)C
Canonical_SMILES	CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1ccc(cc1)c1ccccc1)C
InChI	1/C23H21N5O2/c1-3-19-14-21(29)26-23(24-19)28-20(13-15(2)27-28)25-22(30)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H,25,30)(H,24,26,29)/f/h25-26H
InChI_3D	1S/C23H21N5O2/c1-3-19-14-21(29)26-23(24-19)28-20(13-15(2)27-28)25-22(30)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H,25,30)(H,24,26,29)
AuxInfo	1/1/N:22,21,23,1,2,3,4,5,6,7,8,9,10,16,14,11,12,13,17,15,18,20,19,25,28,27,24,26,29,30/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7s11;s8d9;s10;d10;;d16;s16;;s13;s14;;s17s22;d14;s17d19;s15s19s24;s18s19;s15s20;d18;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;/rC:-2.2834,8.1877,0;-2.4968,7.2107,0;-1.3324,8.4969,0;-1.7516,6.5361,0;-.5872,7.8223,0;-.2651,5.1903,0;.8993,6.4766,0;.4801,4.5157,0;1.6445,5.802,0;3.6908,2.705,0;-.793,6.8385,0;-.0517,6.1673,0;1.4387,4.8181,0;4.1872,1.837,0;2.7108,2.4983,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.1801,4.147,0;5.1816,1.7314,0;.8674,-2.4976,0;.8674,-1.4976,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;1.9695,3.1694,0;-.8675,1.5026,0;3.1319,4.4534,0;-2.6541,8.5233,0;-2.973,7.0582,0;-1.2278,8.9859,0;-1.8583,6.0476,0;-.1117,7.977,0;-.7412,5.0378,0;1.0039,6.9655,0;.3734,4.0272,0;2.12,5.9566,0;3.8954,3.1612,0;-.4327,-.2506,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;1.4936,3.0162,0;
Duplicates	CHEMBL5195432
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195432.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195432.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195432.sdf