CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194116 (2536688)

Formula C₂₇H₃₄N₆O₂

MW 474.6

InChIKey CQKVACARDGYEMU-DXBWVGEPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 11

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 4.13

logP 5.1081

PSA 104.7

MR 136.868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.10998

PM7_Total_Energy_ev -5480.94123

PM7_Electronic_Energy_ev -52462.98612

PM7_Dipole_Debye 3.8893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev -0.192

PM7_COSMO_Area_square_ang 502.33

PM7_COSMO_Volue_cubic_ang 602.88

PM7_Electron_Affinity_ev 0.192

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 8.55

PM7_Global_Hardness_ev 4.275

PM7_Global_Softness_ev 0.23391812865497075

PM7_Chemical_Potential_ev -4.467

PM7_Electronigativity_ev 4.467

PM7_Back_Donation_Energy_ev -1.06875

PM7_Electrophilicity_ev 2.3338115789473686

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

SMILES c1cc(ccc1c2c(n[nH]c2C)C)NC(=O)C(C(C3CC3)C4CC4)NC(=O)c5ccnn5C(C)C

Canonical_SMILES O=C([C@H](C(C1CC1)C1CC1)NC(=O)c1ccnn1C(C)C)Nc1ccc(cc1)c1c(C)n[nH]c1C

InChI 1/C27H34N6O2/c1-15(2)33-22(13-14-28-33)26(34)30-25(24(19-5-6-19)20-7-8-20)27(35)29-21-11-9-18(10-12-21)23-16(3)31-32-17(23)4/h9-15,19-20,24-25H,5-8H2,1-4H3,(H,29,35)(H,30,34)(H,31,32)/f/h29-31H

InChI_3D 1S/C27H34N6O2/c1-15(2)33-22(13-14-28-33)26(34)30-25(24(19-5-6-19)20-7-8-20)27(35)29-21-11-9-18(10-12-21)23-16(3)31-32-17(23)4/h9-15,19-20,24-25H,5-8H2,1-4H3,(H,29,35)(H,30,34)(H,31,32)/t25-/m0/s1

AuxInfo 1/1/N:23,24,21,22,15,16,17,18,1,2,3,4,5,6,27,11,12,7,19,20,9,10,8,26,25,13,14,28,32,33,29,30,31,34,35/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(16,17)(19,20)(31,32)/F:23,24,22,21,15,16,17,18,1,2,3,4,5,6,27,12,11,7,19,20,9,10,8,26,25,13,14,28,32,33,30,29,31,34,35/E:(1,2)(5,6,7,8)(9,10)(11,12)(19,20)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s7;s3d4;d5;s8;d8;s10;;;s15;;s17;s15s16;s17s18;s11;s12;;;s14;s19s20s25;s23s24;d6;d11;s12s29;s10s27s28;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;s24;s25;s26;s27;s30;s32;s33;/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;1.9571,2.211,0;1.7673,-2.5325,0;.9576,-3.1193,0;2.2648,1.2595,0;.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;1.4814,2.0571,0;2.4328,2.3648,0;1.8033,2.6867,0;2.0607,-2.9374,0;.6641,-2.7145,0;2.4186,.7837,0;8.7805,.4987,0;3.5417,-2.8509,0;.6831,-1.7744,0;

Duplicates CHEMBL5194116

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194116.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194116.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194116.sdf

Formula	C₂₇H₃₄N₆O₂
MW	474.6
InChIKey	CQKVACARDGYEMU-DXBWVGEPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	11
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	4.13
logP	5.1081
PSA	104.7
MR	136.868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.10998
PM7_Total_Energy_ev	-5480.94123
PM7_Electronic_Energy_ev	-52462.98612
PM7_Dipole_Debye	3.8893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	-0.192
PM7_COSMO_Area_square_ang	502.33
PM7_COSMO_Volue_cubic_ang	602.88
PM7_Electron_Affinity_ev	0.192
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	8.55
PM7_Global_Hardness_ev	4.275
PM7_Global_Softness_ev	0.23391812865497075
PM7_Chemical_Potential_ev	-4.467
PM7_Electronigativity_ev	4.467
PM7_Back_Donation_Energy_ev	-1.06875
PM7_Electrophilicity_ev	2.3338115789473686
OPENEYE_Name	~{N}-[(1~{S})-1-(dicyclopropylmethyl)-2-[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)anilino]-2-oxo-ethyl]-2-isopropyl-pyrazole-3-carboxamide
SMILES	c1cc(ccc1c2c(n[nH]c2C)C)NC(=O)C(C(C3CC3)C4CC4)NC(=O)c5ccnn5C(C)C
Canonical_SMILES	O=C([C@H](C(C1CC1)C1CC1)NC(=O)c1ccnn1C(C)C)Nc1ccc(cc1)c1c(C)n[nH]c1C
InChI	1/C27H34N6O2/c1-15(2)33-22(13-14-28-33)26(34)30-25(24(19-5-6-19)20-7-8-20)27(35)29-21-11-9-18(10-12-21)23-16(3)31-32-17(23)4/h9-15,19-20,24-25H,5-8H2,1-4H3,(H,29,35)(H,30,34)(H,31,32)/f/h29-31H
InChI_3D	1S/C27H34N6O2/c1-15(2)33-22(13-14-28-33)26(34)30-25(24(19-5-6-19)20-7-8-20)27(35)29-21-11-9-18(10-12-21)23-16(3)31-32-17(23)4/h9-15,19-20,24-25H,5-8H2,1-4H3,(H,29,35)(H,30,34)(H,31,32)/t25-/m0/s1
AuxInfo	1/1/N:23,24,21,22,15,16,17,18,1,2,3,4,5,6,27,11,12,7,19,20,9,10,8,26,25,13,14,28,32,33,29,30,31,34,35/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(16,17)(19,20)(31,32)/F:23,24,22,21,15,16,17,18,1,2,3,4,5,6,27,12,11,7,19,20,9,10,8,26,25,13,14,28,32,33,30,29,31,34,35/E:(1,2)(5,6,7,8)(9,10)(11,12)(19,20)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s7;s3d4;d5;s8;d8;s10;;;s15;;s17;s15s16;s17s18;s11;s12;;;s14;s19s20s25;s23s24;d6;d11;s12s29;s10s27s28;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;s24;s25;s26;s27;s30;s32;s33;/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;1.9571,2.211,0;1.7673,-2.5325,0;.9576,-3.1193,0;2.2648,1.2595,0;.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;1.4814,2.0571,0;2.4328,2.3648,0;1.8033,2.6867,0;2.0607,-2.9374,0;.6641,-2.7145,0;2.4186,.7837,0;8.7805,.4987,0;3.5417,-2.8509,0;.6831,-1.7744,0;
Duplicates	CHEMBL5194116
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194116.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194116.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194116.sdf