CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185949 (2527771)

Formula C₃₀H₂₈N₆O₂

MW 504.59

InChIKey WUMPOHWUYFHLGG-WWXRYIHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 70

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 1

XLogP3 0

XLogP 4.57

logP 5.1517

PSA 104.7

MR 146.648

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.17362

PM7_Total_Energy_ev -5768.50976

PM7_Electronic_Energy_ev -56088.64298

PM7_Dipole_Debye 4.60565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 506.94

PM7_COSMO_Volue_cubic_ang 613.4

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -4.469

PM7_Electronigativity_ev 4.469

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 2.386136320191159

OPENEYE_Name ~{N}-[(1~{S})-1-benzhydryl-2-[4-(5-methyl-1~{H}-pyrazol-4-yl)anilino]-2-oxo-ethyl]-2-methyl-pyrazole-3-carboxamide

SMILES c1ccc(cc1)C(c2ccccc2)C(C(=O)Nc3ccc(cc3)c4cn[nH]c4C)NC(=O)c5ccnn5C

Canonical_SMILES O=C([C@H](C(c1ccccc1)c1ccccc1)NC(=O)c1ccnn1C)Nc1ccc(cc1)c1cn[nH]c1C

InChI 1/C30H28N6O2/c1-20-25(19-31-35-20)21-13-15-24(16-14-21)33-30(38)28(34-29(37)26-17-18-32-36(26)2)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-19,27-28H,1-2H3,(H,31,35)(H,33,38)(H,34,37)/f/h33-35H

InChI_3D 1S/C30H28N6O2/c1-20-25(19-31-35-20)21-13-15-24(16-14-21)33-30(38)28(34-29(37)26-17-18-32-36(26)2)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-19,27-28H,1-2H3,(H,31,35)(H,33,38)(H,34,37)/t28-/m0/s1

AuxInfo 1/1/N:27,28,1,2,3,4,5,6,9,10,11,12,7,8,13,14,15,16,17,24,18,20,21,22,19,23,29,30,25,26,32,31,35,36,33,34,37,38/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(22,23)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;;s15;;s7d8;s17s18;d9s10;d11s12;s13d14;d15;d19;s23;;s24;;s20s21;s26s29;d16;d17;s24s32;s23s28s31;s22s26;s25s30;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s27;s28;s28;s28;s29;s30;s33;s35;s36;/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;-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;-3.2053,-6.0663,0;1.5883,-.8097,0;.9576,-3.1193,0;-2.3971,-6.6552,0;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;-2.6915,-7.0593,0;-2.1027,-6.251,0;-1.993,-6.9496,0;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 CHEMBL5185949

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185949.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185949.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185949.sdf

Formula	C₃₀H₂₈N₆O₂
MW	504.59
InChIKey	WUMPOHWUYFHLGG-WWXRYIHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	70
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	1
XLogP3	0
XLogP	4.57
logP	5.1517
PSA	104.7
MR	146.648
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.17362
PM7_Total_Energy_ev	-5768.50976
PM7_Electronic_Energy_ev	-56088.64298
PM7_Dipole_Debye	4.60565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	506.94
PM7_COSMO_Volue_cubic_ang	613.4
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-4.469
PM7_Electronigativity_ev	4.469
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	2.386136320191159
OPENEYE_Name	~{N}-[(1~{S})-1-benzhydryl-2-[4-(5-methyl-1~{H}-pyrazol-4-yl)anilino]-2-oxo-ethyl]-2-methyl-pyrazole-3-carboxamide
SMILES	c1ccc(cc1)C(c2ccccc2)C(C(=O)Nc3ccc(cc3)c4cn[nH]c4C)NC(=O)c5ccnn5C
Canonical_SMILES	O=C([C@H](C(c1ccccc1)c1ccccc1)NC(=O)c1ccnn1C)Nc1ccc(cc1)c1cn[nH]c1C
InChI	1/C30H28N6O2/c1-20-25(19-31-35-20)21-13-15-24(16-14-21)33-30(38)28(34-29(37)26-17-18-32-36(26)2)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-19,27-28H,1-2H3,(H,31,35)(H,33,38)(H,34,37)/f/h33-35H
InChI_3D	1S/C30H28N6O2/c1-20-25(19-31-35-20)21-13-15-24(16-14-21)33-30(38)28(34-29(37)26-17-18-32-36(26)2)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-19,27-28H,1-2H3,(H,31,35)(H,33,38)(H,34,37)/t28-/m0/s1
AuxInfo	1/1/N:27,28,1,2,3,4,5,6,9,10,11,12,7,8,13,14,15,16,17,24,18,20,21,22,19,23,29,30,25,26,32,31,35,36,33,34,37,38/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(22,23)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;;s15;;s7d8;s17s18;d9s10;d11s12;s13d14;d15;d19;s23;;s24;;s20s21;s26s29;d16;d17;s24s32;s23s28s31;s22s26;s25s30;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s27;s28;s28;s28;s29;s30;s33;s35;s36;/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;-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;-3.2053,-6.0663,0;1.5883,-.8097,0;.9576,-3.1193,0;-2.3971,-6.6552,0;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;-2.6915,-7.0593,0;-2.1027,-6.251,0;-1.993,-6.9496,0;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	CHEMBL5185949
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185949.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185949.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185949.sdf