CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197872_p0 (2540779)

Formula C₄₁H₄₇F₃N₁₀O₄

MW 800.89

InChIKey URDPQGUYJFROPV-WFSYQJDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 58

Number_Rings 8

Number_Bonds 112

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 14

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.65

logP 6.8877

PSA 153.23

MR 222.737

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.32046

PM7_Total_Energy_ev -10109.37247

PM7_Electronic_Energy_ev -106804.26285

PM7_Dipole_Debye 3.14904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.002

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 751.02

PM7_COSMO_Volue_cubic_ang 920.28

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 8.002

PM7_Energy_Gap_ev 6.769

PM7_Global_Hardness_ev 3.3845

PM7_Global_Softness_ev 0.2954646181119811

PM7_Chemical_Potential_ev -4.6175

PM7_Electronigativity_ev 4.6175

PM7_Back_Donation_Energy_ev -0.846125

PM7_Electrophilicity_ev 3.149845804402423

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

SMILES c1cc(nc(c1)C(F)(F)F)C(=O)Nc2cc3cn(nc3cc2C(C)(C)O)C4CCC(CC4)CN(C5CCN(CC5)c6cc7ncc(n7cc6)N8C(=O)NC(=O)CC8)C

Canonical_SMILES O=C1CCN(C(=O)N1)c1cnc2n1ccc(c2)N1CCC(CC1)N(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)/f/h47-48H

InChI_3D 1S/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)/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:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.1134,-2.3756,0;-3.248,-1.8744,0;-4.1178,-3.3756,0;.868,-.4979,0;.868,1.5137,0;16.3564,1.6494,0;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;15.9178,2.5559,0;14.7419,1.428,0;13.7998,1.0928,0;13.2115,2.7264,0;14.1556,3.0727,0;13.0335,1.7364,0;17.3376,5.2042,0;17.3948,3.4704,0;-1.5129,-1.8771,0;16.3331,5.1711,0;5.634,-1.1359,0;6.7518,.1911,0;4.8652,-.4883,0;5.983,.8387,0;10.3754,1.6972,0;10.9657,.0657,0;15.8643,4.2878,0;11.3206,2.0392,0;11.9109,.4077,0;6.5734,-.7929,0;5.0358,.5023,0;10.2027,.7122,0;-.37,2.3708,0;-1.735,2.0008,0;9.8209,-1.6683,0;8.3234,-.7979,0;-.8675,1.5033,0;-3.2526,-4.8795,0;15.6296,.9522,0;2.6938,1.3168,0;-2.3739,-3.3835,0;3.2858,.5022,0;14.9201,2.4193,0;17.8734,4.354,0;16.3902,3.4373,0;12.0932,1.3962,0;-1.5143,-.8771,0;9.3234,-.8008,0;17.8063,6.0876,0;17.9206,2.6198,0;-.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;16.8485,1.561,0;2.8483,-.7881,0;13.711,.6008,0;12.8286,3.0479,0;14.2441,3.5648,0;15.8576,5.3257,0;16.4032,5.6662,0;5.884,-1.5689,0;5.2507,-1.4569,0;7.003,.6234,0;7.221,.0183,0;4.6152,-.9213,0;4.395,-.3182,0;5.7355,1.2732,0;6.3672,1.1586,0;9.8754,1.6972,0;10.289,2.1897,0;11.2145,-.368,0;10.5814,-.2542,0;15.4918,3.9543,0;15.4706,4.5961,0;11.0706,2.4722,0;11.703,2.3614,0;12.4109,.4048,0;11.9958,-.085,0;6.6597,-1.2854,0;4.9509,.995,0;9.733,.8837,0;.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;10.2546,-1.4195,0;9.3872,-1.917,0;10.0696,-2.102,0;8.3248,-.2979,0;8.3219,-1.2979,0;18.3732,4.3705,0;-1.9477,-.6277,0;-1.865,.6343,0;

Duplicates CHEMBL5197872_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197872_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197872_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197872_p0.sdf

Formula	C₄₁H₄₇F₃N₁₀O₄
MW	800.89
InChIKey	URDPQGUYJFROPV-WFSYQJDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	58
Number_Rings	8
Number_Bonds	112
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	14
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.65
logP	6.8877
PSA	153.23
MR	222.737
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.32046
PM7_Total_Energy_ev	-10109.37247
PM7_Electronic_Energy_ev	-106804.26285
PM7_Dipole_Debye	3.14904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.002
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	751.02
PM7_COSMO_Volue_cubic_ang	920.28
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	8.002
PM7_Energy_Gap_ev	6.769
PM7_Global_Hardness_ev	3.3845
PM7_Global_Softness_ev	0.2954646181119811
PM7_Chemical_Potential_ev	-4.6175
PM7_Electronigativity_ev	4.6175
PM7_Back_Donation_Energy_ev	-0.846125
PM7_Electrophilicity_ev	3.149845804402423
OPENEYE_Name	~{N}-[2-[4-[[[1-[3-(2,4-dioxohexahydropyrimidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-4-piperidyl]-methyl-amino]methyl]cyclohexyl]-6-(1-hydroxy-1-methyl-ethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILES	c1cc(nc(c1)C(F)(F)F)C(=O)Nc2cc3cn(nc3cc2C(C)(C)O)C4CCC(CC4)CN(C5CCN(CC5)c6cc7ncc(n7cc6)N8C(=O)NC(=O)CC8)C
Canonical_SMILES	O=C1CCN(C(=O)N1)c1cnc2n1ccc(c2)N1CCC(CC1)N(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)/f/h47-48H
InChI_3D	1S/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)/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:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.1134,-2.3756,0;-3.248,-1.8744,0;-4.1178,-3.3756,0;.868,-.4979,0;.868,1.5137,0;16.3564,1.6494,0;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;15.9178,2.5559,0;14.7419,1.428,0;13.7998,1.0928,0;13.2115,2.7264,0;14.1556,3.0727,0;13.0335,1.7364,0;17.3376,5.2042,0;17.3948,3.4704,0;-1.5129,-1.8771,0;16.3331,5.1711,0;5.634,-1.1359,0;6.7518,.1911,0;4.8652,-.4883,0;5.983,.8387,0;10.3754,1.6972,0;10.9657,.0657,0;15.8643,4.2878,0;11.3206,2.0392,0;11.9109,.4077,0;6.5734,-.7929,0;5.0358,.5023,0;10.2027,.7122,0;-.37,2.3708,0;-1.735,2.0008,0;9.8209,-1.6683,0;8.3234,-.7979,0;-.8675,1.5033,0;-3.2526,-4.8795,0;15.6296,.9522,0;2.6938,1.3168,0;-2.3739,-3.3835,0;3.2858,.5022,0;14.9201,2.4193,0;17.8734,4.354,0;16.3902,3.4373,0;12.0932,1.3962,0;-1.5143,-.8771,0;9.3234,-.8008,0;17.8063,6.0876,0;17.9206,2.6198,0;-.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;16.8485,1.561,0;2.8483,-.7881,0;13.711,.6008,0;12.8286,3.0479,0;14.2441,3.5648,0;15.8576,5.3257,0;16.4032,5.6662,0;5.884,-1.5689,0;5.2507,-1.4569,0;7.003,.6234,0;7.221,.0183,0;4.6152,-.9213,0;4.395,-.3182,0;5.7355,1.2732,0;6.3672,1.1586,0;9.8754,1.6972,0;10.289,2.1897,0;11.2145,-.368,0;10.5814,-.2542,0;15.4918,3.9543,0;15.4706,4.5961,0;11.0706,2.4722,0;11.703,2.3614,0;12.4109,.4048,0;11.9958,-.085,0;6.6597,-1.2854,0;4.9509,.995,0;9.733,.8837,0;.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;10.2546,-1.4195,0;9.3872,-1.917,0;10.0696,-2.102,0;8.3248,-.2979,0;8.3219,-1.2979,0;18.3732,4.3705,0;-1.9477,-.6277,0;-1.865,.6343,0;
Duplicates	CHEMBL5197872_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197872_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197872_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197872_p0.sdf