CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185424_p7 (2527210)

Formula C₄₁H₄₅F₃N₉O₄

MW 784.86

InChIKey YUMJSIVFIUFFQH-UMPZIQHONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 102

Number_Heavy_Atoms 57

Number_Rings 8

Number_Bonds 109

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.56

logP 6.1523

PSA 139.02

MR 221.413

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.94932

PM7_Total_Energy_ev -9889.71767

PM7_Electronic_Energy_ev -100610.07162

PM7_Dipole_Debye 14.83365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.774

PM7_LUMO_Energy_ev -3.773

PM7_COSMO_Area_square_ang 752.1

PM7_COSMO_Volue_cubic_ang 903.03

PM7_Electron_Affinity_ev 3.773

PM7_Ionization_Energy_ev 9.774

PM7_Energy_Gap_ev 6.001

PM7_Global_Hardness_ev 3.0005

PM7_Global_Softness_ev 0.3332777870354941

PM7_Chemical_Potential_ev -6.7735

PM7_Electronigativity_ev 6.7735

PM7_Back_Donation_Energy_ev -0.750125

PM7_Electrophilicity_ev 7.6454428011998

OPENEYE_Name (~{R})-[1-[4-(2,4-dioxohexahydropyrimidin-1-yl)-7-isoquinolyl]-4-piperidyl]-[[4-[6-methoxy-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(nc3cc2OC)C4CCC(CC4)C[NH+](C5CCN(CC5)c6ccc7c(c6)cncc7N8C(=O)NC(=O)CC8)C

Canonical_SMILES COc1cc2nn(cc2cc1NC(=O)c1cccc(n1)C(F)(F)F)[C@@H]1CC[C@H](CC1)C[N@H+](C1CCN(CC1)c1ccc2c(c1)cncc2N1CCC(=O)NC1=O)C

InChI 1/C41H44F3N9O4/c1-50(28-12-15-51(16-13-28)30-10-11-31-26(18-30)21-45-22-35(31)52-17-14-38(54)48-40(52)56)23-25-6-8-29(9-7-25)53-24-27-19-34(36(57-2)20-33(27)49-53)47-39(55)32-4-3-5-37(46-32)41(42,43)44/h3-5,10-11,18-22,24-25,28-29H,6-9,12-17,23H2,1-2H3,(H,47,55)(H,48,54,56)/p+1/fC41H45F3N9O4/h47-48,50H/q+1

InChI_3D 1S/C41H44F3N9O4/c1-50(28-12-15-51(16-13-28)30-10-11-31-26(18-30)21-45-22-35(31)52-17-14-38(54)48-40(52)56)23-25-6-8-29(9-7-25)53-24-27-19-34(36(57-2)20-33(27)49-53)47-39(55)32-4-3-5-37(46-32)41(42,43)44/h3-5,10-11,18-22,24-25,28-29H,6-9,12-17,23H2,1-2H3,(H,47,55)(H,48,54,56)/p+1/t25-,29-

AuxInfo 1/1/N:38,39,1,4,5,26,27,28,29,3,2,30,31,25,33,34,32,6,7,8,9,10,40,11,35,13,14,37,36,16,12,20,15,18,17,19,21,22,24,23,41,55,56,57,42,44,49,46,43,50,48,47,45,51,53,52,54/E:(6,7)(8,9)(12,13)(15,16)(42,43,44)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;;;s2;s6d9s12;s7d11;s8s14;s3d6;s10d12;d7;d8s18;s4;d5;;;s20;s22;;;s26;s27;;;s25;s30;s31;s26s27;s28s29;s30s31;;;s35;s21;s9d10;d15;d20s21;s11s36s43;s22s23;s17s23s32;s16s33s34;s18s24;s37s38s40;d22;d23;d24;s19s39;s41;s41;s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s46;s49;s50;/rC:-10.8083,-8.333,0;.8707,-.4993,0;;-10.3098,-7.4661,0;-11.8083,-8.3405,0;.8707,1.5185,0;-9.3198,-3.9961,0;-7.3082,-3.99,0;2.6125,1.5125,0;3.4805,-.0073,0;-9.14,-2.1697,0;1.7371,0,0;1.7414,1.0089,0;-8.8258,-3.1266,0;-7.8187,-3.1235,0;0,1.0089,0;2.6039,-.5053,0;-8.8192,-4.8626,0;-7.8134,-4.8595,0;-10.8164,-6.5979,0;-12.3149,-7.4723,0;2.5832,-4.2602,0;3.4611,-2.7639,0;-10.3178,-5.7311,0;1.7163,-3.7516,0;-8.0261,1.8916,0;-6.6959,.7778,0;-8.6714,1.1209,0;-7.3412,.0071,0;-1.7484,3.0115,0;-2.6115,1.5063,0;1.726,-2.7516,0;-.8764,2.5114,0;-1.7395,1.0063,0;-7.0416,1.7161,0;-8.3323,.1747,0;-2.6115,2.5064,0;-4.5099,3.1835,0;-6.3133,-5.7253,0;-5.3188,2.0234,0;-13.3149,-7.4799,0;3.4848,1.0014,0;-7.5106,-2.1648,0;-11.8215,-6.5966,0;-8.327,-1.5753,0;3.4599,-3.7688,0;2.5941,-2.2553,0;-.8675,1.5063,0;-9.3178,-5.7294,0;-4.3343,2.1991,0;2.5734,-5.2601,0;4.3291,-2.2674,0;-10.8192,-4.8659,0;-7.3133,-5.7255,0;-13.3224,-6.4799,0;-13.3073,-8.4798,0;-14.3148,-7.4874,0;-10.5563,-8.7649,0;.8712,-.9993,0;-.4326,-.2506,0;-9.8098,-7.4646,0;-12.0557,-8.775,0;.8707,2.0185,0;-9.8198,-3.9979,0;-6.8082,-3.9884,0;2.614,2.0125,0;3.9121,-.2597,0;-9.616,-2.0167,0;1.2247,-3.6604,0;1.5416,-4.2201,0;-7.8547,2.3613,0;-8.4591,2.1416,0;-6.3737,.3954,0;-6.2636,1.029,0;-8.9925,1.5043,0;-9.1052,.8722,0;-7.5099,-.4636,0;-6.9075,-.2416,0;-2.0717,3.3929,0;-1.4285,3.3957,0;-2.7815,1.0362,0;-3.104,1.5927,0;1.5579,-2.2808,0;1.233,-2.8346,0;-.7077,2.9821,0;-.3834,2.428,0;-1.4184,.623,0;-2.0605,.623,0;-7.0416,2.2161,0;-8.8248,.0884,0;-2.7844,2.9755,0;-5.0022,3.0957,0;-4.0177,3.2713,0;-4.5978,3.6757,0;-6.3134,-5.2253,0;-6.3132,-6.2253,0;-5.8133,-5.7252,0;-5.4066,2.5157,0;-5.231,1.5312,0;3.8911,-4.0218,0;-9.0671,-6.162,0;-4.2465,1.7068,0;

Duplicates CHEMBL5185424_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185424_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185424_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185424_p7.sdf

Formula	C₄₁H₄₅F₃N₉O₄
MW	784.86
InChIKey	YUMJSIVFIUFFQH-UMPZIQHONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	102
Number_Heavy_Atoms	57
Number_Rings	8
Number_Bonds	109
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.56
logP	6.1523
PSA	139.02
MR	221.413
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.94932
PM7_Total_Energy_ev	-9889.71767
PM7_Electronic_Energy_ev	-100610.07162
PM7_Dipole_Debye	14.83365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.774
PM7_LUMO_Energy_ev	-3.773
PM7_COSMO_Area_square_ang	752.1
PM7_COSMO_Volue_cubic_ang	903.03
PM7_Electron_Affinity_ev	3.773
PM7_Ionization_Energy_ev	9.774
PM7_Energy_Gap_ev	6.001
PM7_Global_Hardness_ev	3.0005
PM7_Global_Softness_ev	0.3332777870354941
PM7_Chemical_Potential_ev	-6.7735
PM7_Electronigativity_ev	6.7735
PM7_Back_Donation_Energy_ev	-0.750125
PM7_Electrophilicity_ev	7.6454428011998
OPENEYE_Name	(~{R})-[1-[4-(2,4-dioxohexahydropyrimidin-1-yl)-7-isoquinolyl]-4-piperidyl]-[[4-[6-methoxy-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(nc3cc2OC)C4CCC(CC4)C[NH+](C5CCN(CC5)c6ccc7c(c6)cncc7N8C(=O)NC(=O)CC8)C
Canonical_SMILES	COc1cc2nn(cc2cc1NC(=O)c1cccc(n1)C(F)(F)F)[C@@H]1CC[C@H](CC1)C[N@H+](C1CCN(CC1)c1ccc2c(c1)cncc2N1CCC(=O)NC1=O)C
InChI	1/C41H44F3N9O4/c1-50(28-12-15-51(16-13-28)30-10-11-31-26(18-30)21-45-22-35(31)52-17-14-38(54)48-40(52)56)23-25-6-8-29(9-7-25)53-24-27-19-34(36(57-2)20-33(27)49-53)47-39(55)32-4-3-5-37(46-32)41(42,43)44/h3-5,10-11,18-22,24-25,28-29H,6-9,12-17,23H2,1-2H3,(H,47,55)(H,48,54,56)/p+1/fC41H45F3N9O4/h47-48,50H/q+1
InChI_3D	1S/C41H44F3N9O4/c1-50(28-12-15-51(16-13-28)30-10-11-31-26(18-30)21-45-22-35(31)52-17-14-38(54)48-40(52)56)23-25-6-8-29(9-7-25)53-24-27-19-34(36(57-2)20-33(27)49-53)47-39(55)32-4-3-5-37(46-32)41(42,43)44/h3-5,10-11,18-22,24-25,28-29H,6-9,12-17,23H2,1-2H3,(H,47,55)(H,48,54,56)/p+1/t25-,29-
AuxInfo	1/1/N:38,39,1,4,5,26,27,28,29,3,2,30,31,25,33,34,32,6,7,8,9,10,40,11,35,13,14,37,36,16,12,20,15,18,17,19,21,22,24,23,41,55,56,57,42,44,49,46,43,50,48,47,45,51,53,52,54/E:(6,7)(8,9)(12,13)(15,16)(42,43,44)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;;;s2;s6d9s12;s7d11;s8s14;s3d6;s10d12;d7;d8s18;s4;d5;;;s20;s22;;;s26;s27;;;s25;s30;s31;s26s27;s28s29;s30s31;;;s35;s21;s9d10;d15;d20s21;s11s36s43;s22s23;s17s23s32;s16s33s34;s18s24;s37s38s40;d22;d23;d24;s19s39;s41;s41;s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s46;s49;s50;/rC:-10.8083,-8.333,0;.8707,-.4993,0;;-10.3098,-7.4661,0;-11.8083,-8.3405,0;.8707,1.5185,0;-9.3198,-3.9961,0;-7.3082,-3.99,0;2.6125,1.5125,0;3.4805,-.0073,0;-9.14,-2.1697,0;1.7371,0,0;1.7414,1.0089,0;-8.8258,-3.1266,0;-7.8187,-3.1235,0;0,1.0089,0;2.6039,-.5053,0;-8.8192,-4.8626,0;-7.8134,-4.8595,0;-10.8164,-6.5979,0;-12.3149,-7.4723,0;2.5832,-4.2602,0;3.4611,-2.7639,0;-10.3178,-5.7311,0;1.7163,-3.7516,0;-8.0261,1.8916,0;-6.6959,.7778,0;-8.6714,1.1209,0;-7.3412,.0071,0;-1.7484,3.0115,0;-2.6115,1.5063,0;1.726,-2.7516,0;-.8764,2.5114,0;-1.7395,1.0063,0;-7.0416,1.7161,0;-8.3323,.1747,0;-2.6115,2.5064,0;-4.5099,3.1835,0;-6.3133,-5.7253,0;-5.3188,2.0234,0;-13.3149,-7.4799,0;3.4848,1.0014,0;-7.5106,-2.1648,0;-11.8215,-6.5966,0;-8.327,-1.5753,0;3.4599,-3.7688,0;2.5941,-2.2553,0;-.8675,1.5063,0;-9.3178,-5.7294,0;-4.3343,2.1991,0;2.5734,-5.2601,0;4.3291,-2.2674,0;-10.8192,-4.8659,0;-7.3133,-5.7255,0;-13.3224,-6.4799,0;-13.3073,-8.4798,0;-14.3148,-7.4874,0;-10.5563,-8.7649,0;.8712,-.9993,0;-.4326,-.2506,0;-9.8098,-7.4646,0;-12.0557,-8.775,0;.8707,2.0185,0;-9.8198,-3.9979,0;-6.8082,-3.9884,0;2.614,2.0125,0;3.9121,-.2597,0;-9.616,-2.0167,0;1.2247,-3.6604,0;1.5416,-4.2201,0;-7.8547,2.3613,0;-8.4591,2.1416,0;-6.3737,.3954,0;-6.2636,1.029,0;-8.9925,1.5043,0;-9.1052,.8722,0;-7.5099,-.4636,0;-6.9075,-.2416,0;-2.0717,3.3929,0;-1.4285,3.3957,0;-2.7815,1.0362,0;-3.104,1.5927,0;1.5579,-2.2808,0;1.233,-2.8346,0;-.7077,2.9821,0;-.3834,2.428,0;-1.4184,.623,0;-2.0605,.623,0;-7.0416,2.2161,0;-8.8248,.0884,0;-2.7844,2.9755,0;-5.0022,3.0957,0;-4.0177,3.2713,0;-4.5978,3.6757,0;-6.3134,-5.2253,0;-6.3132,-6.2253,0;-5.8133,-5.7252,0;-5.4066,2.5157,0;-5.231,1.5312,0;3.8911,-4.0218,0;-9.0671,-6.162,0;-4.2465,1.7068,0;
Duplicates	CHEMBL5185424_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185424_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185424_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185424_p7.sdf