CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190258 (2532443)

Formula C₂₃H₂₆F₆N₆O₃

MW 548.5

InChIKey ITBXEGSPKUHVQU-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 5.5653

PSA 93.88

MR 124.1

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.9923

PM7_Total_Energy_ev -7972.97943

PM7_Electronic_Energy_ev -71398.01418

PM7_Dipole_Debye 4.16939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 474.57

PM7_COSMO_Volue_cubic_ang 610.91

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 8.232

PM7_Global_Hardness_ev 4.116

PM7_Global_Softness_ev 0.24295432458697766

PM7_Chemical_Potential_ev -4.928

PM7_Electronigativity_ev 4.928

PM7_Back_Donation_Energy_ev -1.029

PM7_Electrophilicity_ev 2.950095238095238

OPENEYE_Name 1-ethyl-1-[(1~{R})-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridyl]ethyl]-3-[(1~{S})-4,4,4-trifluoro-1-(trifluoromethyl)butyl]urea

SMILES c1c(c(cnc1C(C)N(C(=O)NC(CCC(F)(F)F)C(F)(F)F)CC)OC)c2cn3ccnc3c(n2)OC

Canonical_SMILES CCN([C@@H](c1ncc(c(c1)c1cn2ccnc2c(n1)OC)OC)C)C(=O)N[C@H](C(F)(F)F)CCC(F)(F)F

InChI 1/C23H26F6N6O3/c1-5-35(21(36)33-18(23(27,28)29)6-7-22(24,25)26)13(2)15-10-14(17(37-3)11-31-15)16-12-34-9-8-30-19(34)20(32-16)38-4/h8-13,18H,5-7H2,1-4H3,(H,33,36)/f/h33H

InChI_3D 1S/C23H26F6N6O3/c1-5-35(21(36)33-18(23(27,28)29)6-7-22(24,25)26)13(2)15-10-14(17(37-3)11-31-15)16-12-34-9-8-30-19(34)20(32-16)38-4/h8-13,18H,5-7H2,1-4H3,(H,33,36)/t13-,18+/m1/s1

AuxInfo 1/1/N:13,14,15,16,19,17,18,2,4,1,3,9,20,5,7,10,6,21,8,11,12,22,23,33,34,35,36,37,38,25,24,26,28,27,29,30,31,32/E:(24,25,26)(27,28,29)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d1;d3s5;s1;;;s5d9;s8;;;;;;;s17;s13;s7s14;s17;s18;s21;s3d7;s2d8;s10d11;s4s8s9;s12s21;s12s19s20;d12;s6s15;s11s16;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s28;/rC:-1.7306,-.0076,0;3.2858,-.5036,0;-1.7395,1.9976,0;2.6938,.311,0;-.8675,.4975,0;-.8675,1.4975,0;-2.6026,.4925,0;1.736,-1.0071,0;.868,.5079,0;;.868,-1.5037,0;-5.1977,-.0227,0;-4.317,-2.5176,0;-3.9707,.8505,0;-.0037,2.9988,0;1.7332,-3.0042,0;-7.4246,-.9018,0;-7.9195,-1.7708,0;-4.3229,-1.5176,0;-3.4657,-.0126,0;-6.9297,-.0329,0;-8.4145,-2.6397,0;-7.7987,.462,0;-2.6115,1.4976,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;-6.0608,-.5278,0;-4.3288,-.5176,0;-5.2036,.9773,0;-.0022,1.9988,0;.8674,-2.5037,0;-9.2834,-2.1448,0;-7.5455,-3.1346,0;-8.9094,-3.5086,0;-7.3037,1.331,0;-8.2936,-.4069,0;-8.6676,.957,0;-1.7284,-.5076,0;3.7858,-.5036,0;-1.7395,2.4976,0;2.8483,.7865,0;.868,1.0079,0;-4.817,-2.5205,0;-3.817,-2.5147,0;-4.3141,-3.0176,0;-3.5392,1.103,0;-4.4023,.598,0;-4.2233,1.2821,0;-.5037,2.998,0;.4963,2.9995,0;-.0044,3.4988,0;1.9834,-2.5713,0;1.4829,-3.4371,0;2.1661,-3.2544,0;-6.9902,-1.1493,0;-7.8591,-.6544,0;-8.354,-1.5233,0;-7.4851,-2.0182,0;-4.8229,-1.5205,0;-3.8229,-1.5147,0;-3.2131,-.4441,0;-6.6823,.4016,0;-6.0578,-1.0278,0;

Duplicates CHEMBL5190258

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190258.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190258.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190258.sdf

Formula	C₂₃H₂₆F₆N₆O₃
MW	548.5
InChIKey	ITBXEGSPKUHVQU-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	5.5653
PSA	93.88
MR	124.1
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.9923
PM7_Total_Energy_ev	-7972.97943
PM7_Electronic_Energy_ev	-71398.01418
PM7_Dipole_Debye	4.16939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	474.57
PM7_COSMO_Volue_cubic_ang	610.91
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	8.232
PM7_Global_Hardness_ev	4.116
PM7_Global_Softness_ev	0.24295432458697766
PM7_Chemical_Potential_ev	-4.928
PM7_Electronigativity_ev	4.928
PM7_Back_Donation_Energy_ev	-1.029
PM7_Electrophilicity_ev	2.950095238095238
OPENEYE_Name	1-ethyl-1-[(1~{R})-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridyl]ethyl]-3-[(1~{S})-4,4,4-trifluoro-1-(trifluoromethyl)butyl]urea
SMILES	c1c(c(cnc1C(C)N(C(=O)NC(CCC(F)(F)F)C(F)(F)F)CC)OC)c2cn3ccnc3c(n2)OC
Canonical_SMILES	CCN([C@@H](c1ncc(c(c1)c1cn2ccnc2c(n1)OC)OC)C)C(=O)N[C@H](C(F)(F)F)CCC(F)(F)F
InChI	1/C23H26F6N6O3/c1-5-35(21(36)33-18(23(27,28)29)6-7-22(24,25)26)13(2)15-10-14(17(37-3)11-31-15)16-12-34-9-8-30-19(34)20(32-16)38-4/h8-13,18H,5-7H2,1-4H3,(H,33,36)/f/h33H
InChI_3D	1S/C23H26F6N6O3/c1-5-35(21(36)33-18(23(27,28)29)6-7-22(24,25)26)13(2)15-10-14(17(37-3)11-31-15)16-12-34-9-8-30-19(34)20(32-16)38-4/h8-13,18H,5-7H2,1-4H3,(H,33,36)/t13-,18+/m1/s1
AuxInfo	1/1/N:13,14,15,16,19,17,18,2,4,1,3,9,20,5,7,10,6,21,8,11,12,22,23,33,34,35,36,37,38,25,24,26,28,27,29,30,31,32/E:(24,25,26)(27,28,29)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d1;d3s5;s1;;;s5d9;s8;;;;;;;s17;s13;s7s14;s17;s18;s21;s3d7;s2d8;s10d11;s4s8s9;s12s21;s12s19s20;d12;s6s15;s11s16;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s28;/rC:-1.7306,-.0076,0;3.2858,-.5036,0;-1.7395,1.9976,0;2.6938,.311,0;-.8675,.4975,0;-.8675,1.4975,0;-2.6026,.4925,0;1.736,-1.0071,0;.868,.5079,0;;.868,-1.5037,0;-5.1977,-.0227,0;-4.317,-2.5176,0;-3.9707,.8505,0;-.0037,2.9988,0;1.7332,-3.0042,0;-7.4246,-.9018,0;-7.9195,-1.7708,0;-4.3229,-1.5176,0;-3.4657,-.0126,0;-6.9297,-.0329,0;-8.4145,-2.6397,0;-7.7987,.462,0;-2.6115,1.4976,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;-6.0608,-.5278,0;-4.3288,-.5176,0;-5.2036,.9773,0;-.0022,1.9988,0;.8674,-2.5037,0;-9.2834,-2.1448,0;-7.5455,-3.1346,0;-8.9094,-3.5086,0;-7.3037,1.331,0;-8.2936,-.4069,0;-8.6676,.957,0;-1.7284,-.5076,0;3.7858,-.5036,0;-1.7395,2.4976,0;2.8483,.7865,0;.868,1.0079,0;-4.817,-2.5205,0;-3.817,-2.5147,0;-4.3141,-3.0176,0;-3.5392,1.103,0;-4.4023,.598,0;-4.2233,1.2821,0;-.5037,2.998,0;.4963,2.9995,0;-.0044,3.4988,0;1.9834,-2.5713,0;1.4829,-3.4371,0;2.1661,-3.2544,0;-6.9902,-1.1493,0;-7.8591,-.6544,0;-8.354,-1.5233,0;-7.4851,-2.0182,0;-4.8229,-1.5205,0;-3.8229,-1.5147,0;-3.2131,-.4441,0;-6.6823,.4016,0;-6.0578,-1.0278,0;
Duplicates	CHEMBL5190258
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190258.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190258.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190258.sdf