CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191393 (2533708)

Formula C₂₉H₂₆N₆O₂

MW 490.56

InChIKey UQRBDLDPSQENMT-QCCABEEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 4.8433

PSA 104.7

MR 141.682

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.60099

PM7_Total_Energy_ev -5618.34064

PM7_Electronic_Energy_ev -53467.07711

PM7_Dipole_Debye 5.79655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 489.75

PM7_COSMO_Volue_cubic_ang 591.54

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -4.4765

PM7_Electronigativity_ev 4.4765

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 2.4140527948439945

OPENEYE_Name ~{N}-[(1~{S})-1-benzhydryl-2-oxo-2-[4-(1~{H}-pyrazol-4-yl)anilino]ethyl]-2-methyl-pyrazole-3-carboxamide

SMILES c1ccc(cc1)C(c2ccccc2)C(C(=O)Nc3ccc(cc3)c4cn[nH]c4)NC(=O)c5ccnn5C

Canonical_SMILES O=C([C@H](C(c1ccccc1)c1ccccc1)NC(=O)c1ccnn1C)Nc1ccc(cc1)c1c[nH]nc1

InChI 1/C29H26N6O2/c1-35-25(16-17-32-35)28(36)34-27(26(21-8-4-2-5-9-21)22-10-6-3-7-11-22)29(37)33-24-14-12-20(13-15-24)23-18-30-31-19-23/h2-19,26-27H,1H3,(H,30,31)(H,33,37)(H,34,36)/f/h30,33-34H

InChI_3D 1S/C29H26N6O2/c1-35-25(16-17-32-35)28(36)34-27(26(21-8-4-2-5-9-21)22-10-6-3-7-11-22)29(37)33-24-14-12-20(13-15-24)23-18-30-31-19-23/h2-19,26-27H,1H3,(H,30,31)(H,33,37)(H,34,36)/t27-/m0/s1

AuxInfo 1/1/N:27,1,2,3,4,5,6,9,10,11,12,7,8,13,14,15,16,17,18,19,21,22,20,23,24,28,29,25,26,31,32,30,34,35,33,36,37/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)(21,22)(30,31)/F:27,1,2,3,4,5,6,9,10,11,12,7,8,13,14,15,16,18,17,19,21,22,20,23,24,28,29,25,26,32,31,30,34,35,33,36,37/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(21,22)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;;s15;;;s7d8;s17d18s19;d9s10;d11s12;s13d14;d15;s24;;;s21s22;s26s28;d16;d17;s18s31;s24s27s30;s23s26;s25s29;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s29;s32;s34;s35;/rC:4.5607,-6.3871,0;5.399,-1.1356,0;4.9712,-5.4752,0;3.5663,-6.4933,0;4.4871,-.7251,0;5.5052,-2.13,0;-1.4812,-4.8885,0;-2.4993,-3.4836,0;4.3814,-4.6613,0;2.9765,-5.6794,0;3.6731,-1.315,0;4.6913,-2.7198,0;-.6673,-4.2986,0;-1.6854,-2.8938,0;;-.3065,.9518,0;-4.1539,-4.7559,0;-3.2053,-6.0663,0;-2.3931,-4.478,0;-3.2028,-5.0648,0;3.381,-4.7593,0;3.7711,-2.3153,0;-.7652,-3.2983,0;1.0015,0,0;1.5883,-.8097,0;.9576,-3.1193,0;2.2648,1.2595,0;2.3541,-3.3422,0;1.7673,-2.5325,0;.5008,1.5426,0;-4.7467,-5.5617,0;-4.1579,-6.3757,0;1.3133,.9518,0;.0445,-2.7115,0;1.1805,-1.7228,0;2.583,-.7064,0;1.0609,-4.114,0;4.8541,-6.792,0;5.8038,-.8422,0;5.4686,-5.4243,0;3.3631,-6.9502,0;4.4361,-.2277,0;5.962,-2.3332,0;-1.4303,-5.3859,0;-2.9561,-3.2804,0;4.5866,-4.2054,0;2.4793,-5.7325,0;3.2172,-1.1097,0;4.7444,-3.217,0;-.2113,-4.5039,0;-1.7385,-2.3966,0;-.2944,-.4041,0;-.7821,1.1061,0;-4.307,-4.2799,0;-2.8012,-6.3607,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;1.9492,-3.6356,0;2.1721,-2.2391,0;-4.313,-6.8511,0;-.0072,-2.2142,0;.6831,-1.7744,0;

Duplicates CHEMBL5191393

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191393.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191393.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191393.sdf

Formula	C₂₉H₂₆N₆O₂
MW	490.56
InChIKey	UQRBDLDPSQENMT-QCCABEEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	4.8433
PSA	104.7
MR	141.682
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.60099
PM7_Total_Energy_ev	-5618.34064
PM7_Electronic_Energy_ev	-53467.07711
PM7_Dipole_Debye	5.79655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	489.75
PM7_COSMO_Volue_cubic_ang	591.54
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-4.4765
PM7_Electronigativity_ev	4.4765
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	2.4140527948439945
OPENEYE_Name	~{N}-[(1~{S})-1-benzhydryl-2-oxo-2-[4-(1~{H}-pyrazol-4-yl)anilino]ethyl]-2-methyl-pyrazole-3-carboxamide
SMILES	c1ccc(cc1)C(c2ccccc2)C(C(=O)Nc3ccc(cc3)c4cn[nH]c4)NC(=O)c5ccnn5C
Canonical_SMILES	O=C([C@H](C(c1ccccc1)c1ccccc1)NC(=O)c1ccnn1C)Nc1ccc(cc1)c1c[nH]nc1
InChI	1/C29H26N6O2/c1-35-25(16-17-32-35)28(36)34-27(26(21-8-4-2-5-9-21)22-10-6-3-7-11-22)29(37)33-24-14-12-20(13-15-24)23-18-30-31-19-23/h2-19,26-27H,1H3,(H,30,31)(H,33,37)(H,34,36)/f/h30,33-34H
InChI_3D	1S/C29H26N6O2/c1-35-25(16-17-32-35)28(36)34-27(26(21-8-4-2-5-9-21)22-10-6-3-7-11-22)29(37)33-24-14-12-20(13-15-24)23-18-30-31-19-23/h2-19,26-27H,1H3,(H,30,31)(H,33,37)(H,34,36)/t27-/m0/s1
AuxInfo	1/1/N:27,1,2,3,4,5,6,9,10,11,12,7,8,13,14,15,16,17,18,19,21,22,20,23,24,28,29,25,26,31,32,30,34,35,33,36,37/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)(21,22)(30,31)/F:27,1,2,3,4,5,6,9,10,11,12,7,8,13,14,15,16,18,17,19,21,22,20,23,24,28,29,25,26,32,31,30,34,35,33,36,37/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(21,22)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;;s15;;;s7d8;s17d18s19;d9s10;d11s12;s13d14;d15;s24;;;s21s22;s26s28;d16;d17;s18s31;s24s27s30;s23s26;s25s29;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s29;s32;s34;s35;/rC:4.5607,-6.3871,0;5.399,-1.1356,0;4.9712,-5.4752,0;3.5663,-6.4933,0;4.4871,-.7251,0;5.5052,-2.13,0;-1.4812,-4.8885,0;-2.4993,-3.4836,0;4.3814,-4.6613,0;2.9765,-5.6794,0;3.6731,-1.315,0;4.6913,-2.7198,0;-.6673,-4.2986,0;-1.6854,-2.8938,0;;-.3065,.9518,0;-4.1539,-4.7559,0;-3.2053,-6.0663,0;-2.3931,-4.478,0;-3.2028,-5.0648,0;3.381,-4.7593,0;3.7711,-2.3153,0;-.7652,-3.2983,0;1.0015,0,0;1.5883,-.8097,0;.9576,-3.1193,0;2.2648,1.2595,0;2.3541,-3.3422,0;1.7673,-2.5325,0;.5008,1.5426,0;-4.7467,-5.5617,0;-4.1579,-6.3757,0;1.3133,.9518,0;.0445,-2.7115,0;1.1805,-1.7228,0;2.583,-.7064,0;1.0609,-4.114,0;4.8541,-6.792,0;5.8038,-.8422,0;5.4686,-5.4243,0;3.3631,-6.9502,0;4.4361,-.2277,0;5.962,-2.3332,0;-1.4303,-5.3859,0;-2.9561,-3.2804,0;4.5866,-4.2054,0;2.4793,-5.7325,0;3.2172,-1.1097,0;4.7444,-3.217,0;-.2113,-4.5039,0;-1.7385,-2.3966,0;-.2944,-.4041,0;-.7821,1.1061,0;-4.307,-4.2799,0;-2.8012,-6.3607,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;1.9492,-3.6356,0;2.1721,-2.2391,0;-4.313,-6.8511,0;-.0072,-2.2142,0;.6831,-1.7744,0;
Duplicates	CHEMBL5191393
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191393.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191393.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191393.sdf