CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195749_p7 (2538480)

Formula C₃₄H₄₀F₃N₈O₄

MW 681.74

InChIKey MHFLIBYLSSKOAH-UOQIUCTRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.78

logP 4.9293

PSA 127.94

MR 182.876

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.18322

PM7_Total_Energy_ev -8775.02477

PM7_Electronic_Energy_ev -97744.04181

PM7_Dipole_Debye 27.93616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.917

PM7_LUMO_Energy_ev -3.941

PM7_COSMO_Area_square_ang 607.33

PM7_COSMO_Volue_cubic_ang 818.06

PM7_Electron_Affinity_ev 3.941

PM7_Ionization_Energy_ev 9.917

PM7_Energy_Gap_ev 5.976

PM7_Global_Hardness_ev 2.988

PM7_Global_Softness_ev 0.33467202141900937

PM7_Chemical_Potential_ev -6.929

PM7_Electronigativity_ev 6.929

PM7_Back_Donation_Energy_ev -0.747

PM7_Electrophilicity_ev 8.033976070950468

OPENEYE_Name 2-[[5-[[4-(1-cyclopropylindol-2-yl)-5-isopropoxycarbonyl-pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridyl]-methyl-amino]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)cc(n2C3CC3)c4c(cnc(n4)Nc5cc(c(nc5OCC(F)(F)F)N(C)CC[NH+](C)C)NC(=O)C=C)C(=O)OC(C)C

Canonical_SMILES C=CC(=O)Nc1cc(Nc2ncc(c(n2)c2cc3c(n2C2CC2)cccc3)C(=O)OC(C)C)c(nc1N(CC[NH+](C)C)C)OCC(F)(F)F

InChI 1/C34H39F3N8O4/c1-7-28(46)39-24-17-25(31(48-19-34(35,36)37)42-30(24)44(6)15-14-43(4)5)40-33-38-18-23(32(47)49-20(2)3)29(41-33)27-16-21-10-8-9-11-26(21)45(27)22-12-13-22/h7-11,16-18,20,22H,1,12-15,19H2,2-6H3,(H,39,46)(H,38,40,41)/p+1/fC34H40F3N8O4/h39-40,43H/q+1

InChI_3D 1S/C34H39F3N8O4/c1-7-28(46)39-24-17-25(31(48-19-34(35,36)37)42-30(24)44(6)15-14-43(4)5)40-33-38-18-23(32(47)49-20(2)3)29(41-33)27-16-21-10-8-9-11-26(21)45(27)22-12-13-22/h7-11,16-18,20,22H,1,12-15,19H2,2-6H3,(H,39,46)(H,38,40,41)/p+1

AuxInfo 1/1/N:18,25,26,28,29,27,19,1,2,3,4,22,23,31,30,5,6,7,32,33,8,24,9,11,12,10,14,21,13,15,16,20,17,34,47,48,49,35,40,39,36,37,42,41,38,44,43,45,46/E:(2,3)(4,5)(12,13)(35,36,37)/F:m/E:m/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3s5;d7;d4s8;d6;s6;s9;d5s13;s11;d12;;;d18;s9;s19;;s22;s22s23;;;;;;;s30;;s25s26;s32;s7d17;d13s17;d15s16;s10s14s24;s12s17;s11s21;s15s27s30;s28s29s31;d20;d21;s16s32;s20s33;s34;s34;s34;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s39;s40;s42;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;8.5346,3.1071,0;6.5385,-.3649,0;1.736,-.0012,0;5.5334,-.365,0;1.736,1.0058,0;9.5346,3.1144,0;8.0359,2.2403,0;5.0358,.5024,0;3.2858,.5023,0;10.041,2.2461,0;8.5423,1.372,0;6.5384,1.3699,0;11.3906,6.3729,0;10.3906,6.3671,0;5.0323,-1.2303,0;9.8957,5.4982,0;2.1185,2.7389,0;2.9664,3.2692,0;3.0028,2.268,0;4.1646,-2.4612,0;5.8954,-3.4635,0;11.5346,3.1231,0;13.4224,.1728,0;13.0664,-1.1958,0;11.5474,1.3911,0;12.0537,.5288,0;8.5448,-.36,0;5.03,-2.9624,0;9.0461,-1.2253,0;7.046,.5025,0;5.5333,1.3698,0;9.5475,1.3705,0;2.6938,1.3169,0;7.0359,2.2374,0;10.4007,4.6351,0;11.041,2.2535,0;12.5601,-.3335,0;4.0323,-1.229,0;8.8957,5.4923,0;8.0436,.5053,0;5.5312,-2.097,0;9.9114,-.7241,0;8.1808,-1.7266,0;9.5473,-2.0906,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;8.2827,3.539,0;6.7873,-.7986,0;11.638,6.8074,0;11.6431,5.9414,0;10.1381,6.7986,0;1.784,3.1105,0;1.8106,2.345,0;3.4553,3.3737,0;2.7787,3.7326,0;3.498,2.1987,0;3.9141,-2.8939,0;4.4152,-2.0286,0;3.732,-2.2107,0;6.1459,-3.0308,0;5.6448,-3.8962,0;6.3281,-3.7141,0;11.0998,3.37,0;11.9695,2.8763,0;11.7814,3.558,0;13.1692,.604,0;13.6756,-.2583,0;13.8536,.426,0;13.4976,-.9427,0;12.6353,-1.449,0;13.3196,-1.627,0;11.1162,1.138,0;11.9785,1.6443,0;12.4849,.782,0;11.6226,.2756,0;8.1122,-.6107,0;8.9775,-.1094,0;4.7794,-3.3951,0;6.7846,2.6697,0;10.9007,4.638,0;12.1289,-.5867,0;

Duplicates CHEMBL5195749_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195749_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195749_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195749_p7.sdf

Formula	C₃₄H₄₀F₃N₈O₄
MW	681.74
InChIKey	MHFLIBYLSSKOAH-UOQIUCTRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.78
logP	4.9293
PSA	127.94
MR	182.876
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.18322
PM7_Total_Energy_ev	-8775.02477
PM7_Electronic_Energy_ev	-97744.04181
PM7_Dipole_Debye	27.93616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.917
PM7_LUMO_Energy_ev	-3.941
PM7_COSMO_Area_square_ang	607.33
PM7_COSMO_Volue_cubic_ang	818.06
PM7_Electron_Affinity_ev	3.941
PM7_Ionization_Energy_ev	9.917
PM7_Energy_Gap_ev	5.976
PM7_Global_Hardness_ev	2.988
PM7_Global_Softness_ev	0.33467202141900937
PM7_Chemical_Potential_ev	-6.929
PM7_Electronigativity_ev	6.929
PM7_Back_Donation_Energy_ev	-0.747
PM7_Electrophilicity_ev	8.033976070950468
OPENEYE_Name	2-[[5-[[4-(1-cyclopropylindol-2-yl)-5-isopropoxycarbonyl-pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridyl]-methyl-amino]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)cc(n2C3CC3)c4c(cnc(n4)Nc5cc(c(nc5OCC(F)(F)F)N(C)CC[NH+](C)C)NC(=O)C=C)C(=O)OC(C)C
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2ncc(c(n2)c2cc3c(n2C2CC2)cccc3)C(=O)OC(C)C)c(nc1N(CC[NH+](C)C)C)OCC(F)(F)F
InChI	1/C34H39F3N8O4/c1-7-28(46)39-24-17-25(31(48-19-34(35,36)37)42-30(24)44(6)15-14-43(4)5)40-33-38-18-23(32(47)49-20(2)3)29(41-33)27-16-21-10-8-9-11-26(21)45(27)22-12-13-22/h7-11,16-18,20,22H,1,12-15,19H2,2-6H3,(H,39,46)(H,38,40,41)/p+1/fC34H40F3N8O4/h39-40,43H/q+1
InChI_3D	1S/C34H39F3N8O4/c1-7-28(46)39-24-17-25(31(48-19-34(35,36)37)42-30(24)44(6)15-14-43(4)5)40-33-38-18-23(32(47)49-20(2)3)29(41-33)27-16-21-10-8-9-11-26(21)45(27)22-12-13-22/h7-11,16-18,20,22H,1,12-15,19H2,2-6H3,(H,39,46)(H,38,40,41)/p+1
AuxInfo	1/1/N:18,25,26,28,29,27,19,1,2,3,4,22,23,31,30,5,6,7,32,33,8,24,9,11,12,10,14,21,13,15,16,20,17,34,47,48,49,35,40,39,36,37,42,41,38,44,43,45,46/E:(2,3)(4,5)(12,13)(35,36,37)/F:m/E:m/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3s5;d7;d4s8;d6;s6;s9;d5s13;s11;d12;;;d18;s9;s19;;s22;s22s23;;;;;;;s30;;s25s26;s32;s7d17;d13s17;d15s16;s10s14s24;s12s17;s11s21;s15s27s30;s28s29s31;d20;d21;s16s32;s20s33;s34;s34;s34;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s39;s40;s42;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;8.5346,3.1071,0;6.5385,-.3649,0;1.736,-.0012,0;5.5334,-.365,0;1.736,1.0058,0;9.5346,3.1144,0;8.0359,2.2403,0;5.0358,.5024,0;3.2858,.5023,0;10.041,2.2461,0;8.5423,1.372,0;6.5384,1.3699,0;11.3906,6.3729,0;10.3906,6.3671,0;5.0323,-1.2303,0;9.8957,5.4982,0;2.1185,2.7389,0;2.9664,3.2692,0;3.0028,2.268,0;4.1646,-2.4612,0;5.8954,-3.4635,0;11.5346,3.1231,0;13.4224,.1728,0;13.0664,-1.1958,0;11.5474,1.3911,0;12.0537,.5288,0;8.5448,-.36,0;5.03,-2.9624,0;9.0461,-1.2253,0;7.046,.5025,0;5.5333,1.3698,0;9.5475,1.3705,0;2.6938,1.3169,0;7.0359,2.2374,0;10.4007,4.6351,0;11.041,2.2535,0;12.5601,-.3335,0;4.0323,-1.229,0;8.8957,5.4923,0;8.0436,.5053,0;5.5312,-2.097,0;9.9114,-.7241,0;8.1808,-1.7266,0;9.5473,-2.0906,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;8.2827,3.539,0;6.7873,-.7986,0;11.638,6.8074,0;11.6431,5.9414,0;10.1381,6.7986,0;1.784,3.1105,0;1.8106,2.345,0;3.4553,3.3737,0;2.7787,3.7326,0;3.498,2.1987,0;3.9141,-2.8939,0;4.4152,-2.0286,0;3.732,-2.2107,0;6.1459,-3.0308,0;5.6448,-3.8962,0;6.3281,-3.7141,0;11.0998,3.37,0;11.9695,2.8763,0;11.7814,3.558,0;13.1692,.604,0;13.6756,-.2583,0;13.8536,.426,0;13.4976,-.9427,0;12.6353,-1.449,0;13.3196,-1.627,0;11.1162,1.138,0;11.9785,1.6443,0;12.4849,.782,0;11.6226,.2756,0;8.1122,-.6107,0;8.9775,-.1094,0;4.7794,-3.3951,0;6.7846,2.6697,0;10.9007,4.638,0;12.1289,-.5867,0;
Duplicates	CHEMBL5195749_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195749_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195749_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195749_p7.sdf