CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197872_p7 (2540780)

Formula C₄₁H₄₉F₃N₁₀O₄

MW 802.9

InChIKey URDPQGUYJFROPV-GTIGXTDPNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 107

Number_Heavy_Atoms 58

Number_Rings 8

Number_Bonds 114

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 14

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.98

logP 5.6848

PSA 157.33

MR 224.957

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.84266

PM7_Total_Energy_ev -10121.74106

PM7_Electronic_Energy_ev -107633.03102

PM7_Dipole_Debye 68.03883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.496

PM7_LUMO_Energy_ev -6.392

PM7_COSMO_Area_square_ang 757.77

PM7_COSMO_Volue_cubic_ang 924.49

PM7_Electron_Affinity_ev 6.392

PM7_Ionization_Energy_ev 10.496

PM7_Energy_Gap_ev 4.104

PM7_Global_Hardness_ev 2.052

PM7_Global_Softness_ev 0.4873294346978557

PM7_Chemical_Potential_ev -8.444

PM7_Electronigativity_ev 8.444

PM7_Back_Donation_Energy_ev -0.513

PM7_Electrophilicity_ev 17.373571150097465

OPENEYE_Name (~{S})-[1-[3-(2,4-dioxohexahydropyrimidin-1-yl)imidazo[1,2-a]pyridin-1-ium-7-yl]-4-piperidyl]-[[4-[6-(1-hydroxy-1-methyl-ethyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-methyl-ammonium

SMILES c1cc(nc(c1)C(F)(F)F)C(=O)Nc2cc3cn(nc3cc2C(C)(C)O)C4CCC(CC4)C[NH+](C5CCN(CC5)c6cc7[nH+]cc(n7cc6)N8C(=O)NC(=O)CC8)C

Canonical_SMILES O=C1CCN(C(=O)N1)c1c[nH]c2n1ccc(c2)N1CCC(CC1)[N@H+](C[C@@H]1CC[C@H](CC1)n1nc2c(c1)cc(c(c2)C(O)(C)C)NC(=O)c1cccc(n1)C(F)(F)F)C

InChI 1/C41H47F3N10O4/c1-40(2,58)30-21-32-26(19-33(30)47-38(56)31-5-4-6-34(46-31)41(42,43)44)24-54(49-32)28-9-7-25(8-10-28)23-50(3)27-11-15-51(16-12-27)29-13-17-52-35(20-29)45-22-37(52)53-18-14-36(55)48-39(53)57/h4-6,13,17,19-22,24-25,27-28,58H,7-12,14-16,18,23H2,1-3H3,(H,47,56)(H,48,55,57)/p+2/fC41H49F3N10O4/h45,47-48,50H/q+2

InChI_3D 1S/C41H48F3N10O4/c1-40(2,58)30-21-32-26(19-33(30)47-38(56)31-5-4-6-34(46-31)41(42,43)44)24-54(49-32)28-9-7-25(8-10-28)23-50(3)27-11-15-51(16-12-27)29-13-17-52-35(20-29)45-22-37(52)53-18-14-36(55)48-39(53)57/h4-6,13,17,19-22,24-25,27-28,45,58H,7-12,14-16,18,23H2,1-3H3,(H,47,56)(H,48,55,57)/p+1/t25-,28-

AuxInfo 1/1/N:36,37,38,1,2,3,24,25,26,27,28,29,17,23,31,32,18,30,4,16,5,6,39,7,33,8,35,34,19,9,12,10,11,13,15,20,14,22,21,40,41,56,57,58,42,44,50,47,43,51,49,46,48,45,52,54,53,55/E:(1,2)(7,8)(9,10)(11,12)(15,16)(42,43,44)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s4d7;d5;s5s8;d4s9;s2;d3;d6;;s15;;d17;d16s17;;;s12;s20;;;s24;s25;;;s23;s28;s29;s24s25;s26s27;s28s29;;;;s33;s9s36s37;s13;s6d15;d10;d12s13;s7s34s43;s14s15s18;s20s21;s14s21s30;s19s31s32;s11s22;s35s38s39;d20;d21;d22;s40;s41;s41;s41;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s47;s50;s55;s42;s51;/rC:-4.1134,-2.3756,0;-3.248,-1.8744,0;-4.1178,-3.3756,0;.868,-.4979,0;.868,1.5137,0;14.1557,7.4728,0;2.6938,-.3126,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;;-2.3782,-2.3783,0;-3.2481,-3.8795,0;13.3193,8.0337,0;12.8741,6.4663,0;12.2303,5.7012,0;10.8975,6.8139,0;11.5374,7.5897,0;11.2439,5.8696,0;13.2071,11.0365,0;14.1322,9.5689,0;-1.5129,-1.8771,0;12.3569,10.5006,0;5.6338,2.1405,0;6.7517,.8137,0;4.8651,1.4928,0;5.983,.166,0;8.9695,4.4933,0;10.303,3.3833,0;12.3984,9.5014,0;9.6126,5.2658,0;10.9461,4.1559,0;6.5732,1.7977,0;5.0358,.5023,0;9.318,3.5559,0;-.37,2.3708,0;-1.735,2.0008,0;9.3262,.8059,0;8.3232,1.8029,0;-.8675,1.5033,0;-3.2526,-4.8795,0;13.8805,6.504,0;2.6938,1.3168,0;-2.3739,-3.3835,0;3.2858,.5022,0;12.5272,7.4118,0;14.099,10.5733,0;13.2819,9.033,0;10.6041,5.1011,0;-1.5143,-.8771,0;9.3232,1.8059,0;13.1655,12.0357,0;15.0156,9.1004,0;-.6462,-2.3759,0;-1.365,.6358,0;-2.2526,-4.884,0;-4.2526,-4.875,0;-3.2571,-5.8795,0;-4.546,-2.1249,0;-3.2479,-1.3744,0;-4.5516,-3.6243,0;.8677,-.9979,0;.868,2.0137,0;14.6251,7.6451,0;2.8483,-.7881,0;12.4022,5.2317,0;10.4046,6.898,0;11.3652,8.0591,0;11.8684,10.3938,0;12.1673,10.9633,0;5.8838,2.5736,0;5.2505,2.4615,0;7.003,.3814,0;7.2209,.9866,0;4.6151,1.9258,0;4.3949,1.3227,0;5.7356,-.2685,0;6.3673,-.1538,0;8.538,4.2407,0;8.6462,4.8747,0;10.7368,3.1346,0;10.1329,2.9131,0;12.2453,9.0255,0;11.903,9.5686,0;9.1781,5.5133,0;9.7799,5.737,0;11.3791,4.4059,0;11.2682,3.7735,0;6.6595,2.2902,0;4.9509,.0096,0;8.826,3.4667,0;.0637,2.122,0;-.8037,2.6195,0;-.1213,2.8045,0;-1.4862,2.4345,0;-1.9837,1.567,0;-2.1687,2.2495,0;8.8262,.8044,0;9.8262,.8074,0;9.3277,.3059,0;8.3247,1.3029,0;8.3217,2.3029,0;14.522,10.84,0;-1.9477,-.6277,0;-1.865,.6343,0;14.1893,6.1108,0;9.8232,1.8074,0;

Duplicates CHEMBL5197872_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197872_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197872_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197872_p7.sdf

Formula	C₄₁H₄₉F₃N₁₀O₄
MW	802.9
InChIKey	URDPQGUYJFROPV-GTIGXTDPNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	107
Number_Heavy_Atoms	58
Number_Rings	8
Number_Bonds	114
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	14
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.98
logP	5.6848
PSA	157.33
MR	224.957
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.84266
PM7_Total_Energy_ev	-10121.74106
PM7_Electronic_Energy_ev	-107633.03102
PM7_Dipole_Debye	68.03883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.496
PM7_LUMO_Energy_ev	-6.392
PM7_COSMO_Area_square_ang	757.77
PM7_COSMO_Volue_cubic_ang	924.49
PM7_Electron_Affinity_ev	6.392
PM7_Ionization_Energy_ev	10.496
PM7_Energy_Gap_ev	4.104
PM7_Global_Hardness_ev	2.052
PM7_Global_Softness_ev	0.4873294346978557
PM7_Chemical_Potential_ev	-8.444
PM7_Electronigativity_ev	8.444
PM7_Back_Donation_Energy_ev	-0.513
PM7_Electrophilicity_ev	17.373571150097465
OPENEYE_Name	(~{S})-[1-[3-(2,4-dioxohexahydropyrimidin-1-yl)imidazo[1,2-a]pyridin-1-ium-7-yl]-4-piperidyl]-[[4-[6-(1-hydroxy-1-methyl-ethyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-methyl-ammonium
SMILES	c1cc(nc(c1)C(F)(F)F)C(=O)Nc2cc3cn(nc3cc2C(C)(C)O)C4CCC(CC4)C[NH+](C5CCN(CC5)c6cc7[nH+]cc(n7cc6)N8C(=O)NC(=O)CC8)C
Canonical_SMILES	O=C1CCN(C(=O)N1)c1c[nH]c2n1ccc(c2)N1CCC(CC1)[N@H+](C[C@@H]1CC[C@H](CC1)n1nc2c(c1)cc(c(c2)C(O)(C)C)NC(=O)c1cccc(n1)C(F)(F)F)C
InChI	1/C41H47F3N10O4/c1-40(2,58)30-21-32-26(19-33(30)47-38(56)31-5-4-6-34(46-31)41(42,43)44)24-54(49-32)28-9-7-25(8-10-28)23-50(3)27-11-15-51(16-12-27)29-13-17-52-35(20-29)45-22-37(52)53-18-14-36(55)48-39(53)57/h4-6,13,17,19-22,24-25,27-28,58H,7-12,14-16,18,23H2,1-3H3,(H,47,56)(H,48,55,57)/p+2/fC41H49F3N10O4/h45,47-48,50H/q+2
InChI_3D	1S/C41H48F3N10O4/c1-40(2,58)30-21-32-26(19-33(30)47-38(56)31-5-4-6-34(46-31)41(42,43)44)24-54(49-32)28-9-7-25(8-10-28)23-50(3)27-11-15-51(16-12-27)29-13-17-52-35(20-29)45-22-37(52)53-18-14-36(55)48-39(53)57/h4-6,13,17,19-22,24-25,27-28,45,58H,7-12,14-16,18,23H2,1-3H3,(H,47,56)(H,48,55,57)/p+1/t25-,28-
AuxInfo	1/1/N:36,37,38,1,2,3,24,25,26,27,28,29,17,23,31,32,18,30,4,16,5,6,39,7,33,8,35,34,19,9,12,10,11,13,15,20,14,22,21,40,41,56,57,58,42,44,50,47,43,51,49,46,48,45,52,54,53,55/E:(1,2)(7,8)(9,10)(11,12)(15,16)(42,43,44)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s4d7;d5;s5s8;d4s9;s2;d3;d6;;s15;;d17;d16s17;;;s12;s20;;;s24;s25;;;s23;s28;s29;s24s25;s26s27;s28s29;;;;s33;s9s36s37;s13;s6d15;d10;d12s13;s7s34s43;s14s15s18;s20s21;s14s21s30;s19s31s32;s11s22;s35s38s39;d20;d21;d22;s40;s41;s41;s41;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s47;s50;s55;s42;s51;/rC:-4.1134,-2.3756,0;-3.248,-1.8744,0;-4.1178,-3.3756,0;.868,-.4979,0;.868,1.5137,0;14.1557,7.4728,0;2.6938,-.3126,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;;-2.3782,-2.3783,0;-3.2481,-3.8795,0;13.3193,8.0337,0;12.8741,6.4663,0;12.2303,5.7012,0;10.8975,6.8139,0;11.5374,7.5897,0;11.2439,5.8696,0;13.2071,11.0365,0;14.1322,9.5689,0;-1.5129,-1.8771,0;12.3569,10.5006,0;5.6338,2.1405,0;6.7517,.8137,0;4.8651,1.4928,0;5.983,.166,0;8.9695,4.4933,0;10.303,3.3833,0;12.3984,9.5014,0;9.6126,5.2658,0;10.9461,4.1559,0;6.5732,1.7977,0;5.0358,.5023,0;9.318,3.5559,0;-.37,2.3708,0;-1.735,2.0008,0;9.3262,.8059,0;8.3232,1.8029,0;-.8675,1.5033,0;-3.2526,-4.8795,0;13.8805,6.504,0;2.6938,1.3168,0;-2.3739,-3.3835,0;3.2858,.5022,0;12.5272,7.4118,0;14.099,10.5733,0;13.2819,9.033,0;10.6041,5.1011,0;-1.5143,-.8771,0;9.3232,1.8059,0;13.1655,12.0357,0;15.0156,9.1004,0;-.6462,-2.3759,0;-1.365,.6358,0;-2.2526,-4.884,0;-4.2526,-4.875,0;-3.2571,-5.8795,0;-4.546,-2.1249,0;-3.2479,-1.3744,0;-4.5516,-3.6243,0;.8677,-.9979,0;.868,2.0137,0;14.6251,7.6451,0;2.8483,-.7881,0;12.4022,5.2317,0;10.4046,6.898,0;11.3652,8.0591,0;11.8684,10.3938,0;12.1673,10.9633,0;5.8838,2.5736,0;5.2505,2.4615,0;7.003,.3814,0;7.2209,.9866,0;4.6151,1.9258,0;4.3949,1.3227,0;5.7356,-.2685,0;6.3673,-.1538,0;8.538,4.2407,0;8.6462,4.8747,0;10.7368,3.1346,0;10.1329,2.9131,0;12.2453,9.0255,0;11.903,9.5686,0;9.1781,5.5133,0;9.7799,5.737,0;11.3791,4.4059,0;11.2682,3.7735,0;6.6595,2.2902,0;4.9509,.0096,0;8.826,3.4667,0;.0637,2.122,0;-.8037,2.6195,0;-.1213,2.8045,0;-1.4862,2.4345,0;-1.9837,1.567,0;-2.1687,2.2495,0;8.8262,.8044,0;9.8262,.8074,0;9.3277,.3059,0;8.3247,1.3029,0;8.3217,2.3029,0;14.522,10.84,0;-1.9477,-.6277,0;-1.865,.6343,0;14.1893,6.1108,0;9.8232,1.8074,0;
Duplicates	CHEMBL5197872_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197872_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197872_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197872_p7.sdf