CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188292 (2530263)

Formula C₂₆H₃₂N₆O₂

MW 460.58

InChIKey PXIJZVHFBHBXLI-WRPLANPYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 2

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 3.6

logP 4.5471

PSA 104.7

MR 132.061

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.11158

PM7_Total_Energy_ev -5330.95173

PM7_Electronic_Energy_ev -49996.73459

PM7_Dipole_Debye 4.04455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 484.52

PM7_COSMO_Volue_cubic_ang 582.55

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 8.52

PM7_Global_Hardness_ev 4.26

PM7_Global_Softness_ev 0.2347417840375587

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -1.065

PM7_Electrophilicity_ev 2.365155046948357

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

SMILES c1cc(ccc1c2c(n[nH]c2C)C)NC(=O)C(C(C3CC3)C4CC4)NC(=O)c5ccnn5CC

Canonical_SMILES CCn1nccc1C(=O)N[C@@H](C(C1CC1)C1CC1)C(=O)Nc1ccc(cc1)c1c(C)n[nH]c1C

InChI 1/C26H32N6O2/c1-4-32-21(13-14-27-32)25(33)29-24(23(18-5-6-18)19-7-8-19)26(34)28-20-11-9-17(10-12-20)22-15(2)30-31-16(22)3/h9-14,18-19,23-24H,4-8H2,1-3H3,(H,28,34)(H,29,33)(H,30,31)/f/h28-30H

InChI_3D 1S/C26H32N6O2/c1-4-32-21(13-14-27-32)25(33)29-24(23(18-5-6-18)19-7-8-19)26(34)28-20-11-9-17(10-12-20)22-15(2)30-31-16(22)3/h9-14,18-19,23-24H,4-8H2,1-3H3,(H,28,34)(H,29,33)(H,30,31)/t24-/m0/s1

AuxInfo 1/1/N:23,21,22,24,15,16,17,18,1,2,3,4,5,6,11,12,7,19,20,9,10,8,26,25,13,14,27,31,32,28,29,30,33,34/E:(2,3)(5,6,7,8)(9,10)(11,12)(15,16)(18,19)(30,31)/F:23,22,21,24,15,16,17,18,1,2,3,4,5,6,12,11,7,19,20,9,10,8,26,25,13,14,27,31,32,29,28,30,33,34/E:(5,6,7,8)(9,10)(11,12)(18,19)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s7;s3d4;d5;s8;d8;s10;;;s15;;s17;s15s16;s17s18;s11;s12;;s23;s14;s19s20s25;d6;d11;s12s28;s10s24s27;s9s14;s13s25;d13;d14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s29;s31;s32;/rC:6.0339,-1.5814,0;5.0158,-.1765,0;5.2199,-2.1712,0;4.2018,-.7664,0;;-.3065,.9518,0;5.9277,-.587,0;6.7374,-.0002,0;4.2998,-1.7667,0;1.0015,0,0;6.7399,.9997,0;7.6899,-.3096,0;1.5883,-.8097,0;2.577,-1.9457,0;1.2882,-5.2567,0;2.2581,-5.5001,0;-1.1798,-3.4499,0;-1.4233,-4.4198,0;1.9845,-4.5363,0;-.4595,-4.1462,0;5.9306,1.5871,0;7.9979,-1.261,0;3.2163,1.5672,0;2.2648,1.2595,0;1.7673,-2.5325,0;.9576,-3.1193,0;.5008,1.5426,0;7.6902,1.3122,0;8.2805,.4993,0;1.3133,.9518,0;3.4901,-2.3535,0;1.1805,-1.7228,0;2.583,-.7064,0;2.4737,-.951,0;6.4907,-1.7846,0;4.9648,.3209,0;5.2731,-2.6684,0;3.7459,-.5611,0;-.2944,-.4041,0;-.7821,1.1061,0;1.0842,-5.7132,0;.8739,-4.9767,0;2.7554,-5.449,0;2.2222,-5.9989,0;-1.6364,-3.246,0;-.8999,-3.0356,0;-1.3721,-4.9172,0;-1.922,-4.384,0;2.4343,-4.318,0;-.2411,-4.596,0;5.6369,1.1824,0;6.2243,1.9918,0;5.5259,1.8808,0;8.4736,-1.107,0;7.5222,-1.415,0;8.1519,-1.7367,0;3.0624,2.0429,0;3.3701,1.0914,0;3.692,1.721,0;2.4186,.7837,0;2.1109,1.7352,0;2.0607,-2.9374,0;.6641,-2.7145,0;8.7805,.4987,0;3.5417,-2.8509,0;.6831,-1.7744,0;

Duplicates CHEMBL5188292

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188292.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188292.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188292.sdf

Formula	C₂₆H₃₂N₆O₂
MW	460.58
InChIKey	PXIJZVHFBHBXLI-WRPLANPYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	2
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	3.6
logP	4.5471
PSA	104.7
MR	132.061
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.11158
PM7_Total_Energy_ev	-5330.95173
PM7_Electronic_Energy_ev	-49996.73459
PM7_Dipole_Debye	4.04455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	484.52
PM7_COSMO_Volue_cubic_ang	582.55
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	8.52
PM7_Global_Hardness_ev	4.26
PM7_Global_Softness_ev	0.2347417840375587
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-1.065
PM7_Electrophilicity_ev	2.365155046948357
OPENEYE_Name	~{N}-[(1~{S})-1-(dicyclopropylmethyl)-2-[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)anilino]-2-oxo-ethyl]-2-ethyl-pyrazole-3-carboxamide
SMILES	c1cc(ccc1c2c(n[nH]c2C)C)NC(=O)C(C(C3CC3)C4CC4)NC(=O)c5ccnn5CC
Canonical_SMILES	CCn1nccc1C(=O)N[C@@H](C(C1CC1)C1CC1)C(=O)Nc1ccc(cc1)c1c(C)n[nH]c1C
InChI	1/C26H32N6O2/c1-4-32-21(13-14-27-32)25(33)29-24(23(18-5-6-18)19-7-8-19)26(34)28-20-11-9-17(10-12-20)22-15(2)30-31-16(22)3/h9-14,18-19,23-24H,4-8H2,1-3H3,(H,28,34)(H,29,33)(H,30,31)/f/h28-30H
InChI_3D	1S/C26H32N6O2/c1-4-32-21(13-14-27-32)25(33)29-24(23(18-5-6-18)19-7-8-19)26(34)28-20-11-9-17(10-12-20)22-15(2)30-31-16(22)3/h9-14,18-19,23-24H,4-8H2,1-3H3,(H,28,34)(H,29,33)(H,30,31)/t24-/m0/s1
AuxInfo	1/1/N:23,21,22,24,15,16,17,18,1,2,3,4,5,6,11,12,7,19,20,9,10,8,26,25,13,14,27,31,32,28,29,30,33,34/E:(2,3)(5,6,7,8)(9,10)(11,12)(15,16)(18,19)(30,31)/F:23,22,21,24,15,16,17,18,1,2,3,4,5,6,12,11,7,19,20,9,10,8,26,25,13,14,27,31,32,29,28,30,33,34/E:(5,6,7,8)(9,10)(11,12)(18,19)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s7;s3d4;d5;s8;d8;s10;;;s15;;s17;s15s16;s17s18;s11;s12;;s23;s14;s19s20s25;d6;d11;s12s28;s10s24s27;s9s14;s13s25;d13;d14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s29;s31;s32;/rC:6.0339,-1.5814,0;5.0158,-.1765,0;5.2199,-2.1712,0;4.2018,-.7664,0;;-.3065,.9518,0;5.9277,-.587,0;6.7374,-.0002,0;4.2998,-1.7667,0;1.0015,0,0;6.7399,.9997,0;7.6899,-.3096,0;1.5883,-.8097,0;2.577,-1.9457,0;1.2882,-5.2567,0;2.2581,-5.5001,0;-1.1798,-3.4499,0;-1.4233,-4.4198,0;1.9845,-4.5363,0;-.4595,-4.1462,0;5.9306,1.5871,0;7.9979,-1.261,0;3.2163,1.5672,0;2.2648,1.2595,0;1.7673,-2.5325,0;.9576,-3.1193,0;.5008,1.5426,0;7.6902,1.3122,0;8.2805,.4993,0;1.3133,.9518,0;3.4901,-2.3535,0;1.1805,-1.7228,0;2.583,-.7064,0;2.4737,-.951,0;6.4907,-1.7846,0;4.9648,.3209,0;5.2731,-2.6684,0;3.7459,-.5611,0;-.2944,-.4041,0;-.7821,1.1061,0;1.0842,-5.7132,0;.8739,-4.9767,0;2.7554,-5.449,0;2.2222,-5.9989,0;-1.6364,-3.246,0;-.8999,-3.0356,0;-1.3721,-4.9172,0;-1.922,-4.384,0;2.4343,-4.318,0;-.2411,-4.596,0;5.6369,1.1824,0;6.2243,1.9918,0;5.5259,1.8808,0;8.4736,-1.107,0;7.5222,-1.415,0;8.1519,-1.7367,0;3.0624,2.0429,0;3.3701,1.0914,0;3.692,1.721,0;2.4186,.7837,0;2.1109,1.7352,0;2.0607,-2.9374,0;.6641,-2.7145,0;8.7805,.4987,0;3.5417,-2.8509,0;.6831,-1.7744,0;
Duplicates	CHEMBL5188292
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188292.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188292.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188292.sdf