CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192400_p7 (2534775)

Formula C₄₃H₄₉F₃N₉O₄

MW 812.92

InChIKey VCKXKXCLNLJTFB-NRSFIWJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 108

Number_Heavy_Atoms 59

Number_Rings 8

Number_Bonds 115

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 13

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.14

logP 6.3711

PSA 150.02

MR 230.545

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.99132

PM7_Total_Energy_ev -10189.99157

PM7_Electronic_Energy_ev -107993.93807

PM7_Dipole_Debye 15.92875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.574

PM7_LUMO_Energy_ev -3.77

PM7_COSMO_Area_square_ang 768.16

PM7_COSMO_Volue_cubic_ang 943.19

PM7_Electron_Affinity_ev 3.77

PM7_Ionization_Energy_ev 9.574

PM7_Energy_Gap_ev 5.804

PM7_Global_Hardness_ev 2.902

PM7_Global_Softness_ev 0.34458993797381116

PM7_Chemical_Potential_ev -6.672

PM7_Electronigativity_ev 6.672

PM7_Back_Donation_Energy_ev -0.7255

PM7_Electrophilicity_ev 7.66981116471399

OPENEYE_Name (~{R})-[1-[4-(2,4-dioxohexahydropyrimidin-1-yl)-7-isoquinolyl]-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)c6ccc7c(c6)cncc7N8C(=O)NC(=O)CC8)C

Canonical_SMILES O=C1CCN(C(=O)N1)c1cncc2c1ccc(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/C43H48F3N9O4/c1-42(2,59)33-21-35-28(20-36(33)49-40(57)34-5-4-6-38(48-34)43(44,45)46)25-55(51-35)30-9-7-26(8-10-30)24-52(3)29-13-16-53(17-14-29)31-11-12-32-27(19-31)22-47-23-37(32)54-18-15-39(56)50-41(54)58/h4-6,11-12,19-23,25-26,29-30,59H,7-10,13-18,24H2,1-3H3,(H,49,57)(H,50,56,58)/p+1/fC43H49F3N9O4/h49-50,52H/q+1

InChI_3D 1S/C43H48F3N9O4/c1-42(2,59)33-21-35-28(20-36(33)49-40(57)34-5-4-6-38(48-34)43(44,45)46)25-55(51-35)30-9-7-26(8-10-30)24-52(3)29-13-16-53(17-14-29)31-11-12-32-27(19-31)22-47-23-37(32)54-18-15-39(56)50-41(54)58/h4-6,11-12,19-23,25-26,29-30,59H,7-10,13-18,24H2,1-3H3,(H,49,57)(H,50,56,58)/p+1/t26-,30-

AuxInfo 1/1/N:38,39,40,1,4,5,26,27,28,29,3,2,30,31,25,33,34,32,6,7,8,9,10,41,11,35,13,14,37,36,17,12,15,20,16,19,18,21,22,24,23,42,43,57,58,59,44,46,51,48,45,52,50,49,47,53,55,54,56/E:(1,2)(7,8)(9,10)(13,14)(16,17)(44,45,46)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;;;s2;s6d9s12;s7d11;d8;s8s14;s3d6;s10d12;d7s15;s4;d5;;;s20;s22;;;s26;s27;;;s25;s30;s31;s26s27;s28s29;s30s31;;;;s35;s15s38s39;s21;s9d10;d16;d20s21;s11s36s45;s22s23;s18s23s32;s17s33s34;s19s24;s37s40s41;d22;d23;d24;s42;s43;s43;s43;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;s40;s41;s41;s48;s51;s56;s52;/rC:-5.8054,-8.318,0;.8707,-.4993,0;;-6.3091,-7.4541,0;-4.8053,-8.3196,0;.8707,1.5185,0;-7.3198,-3.9901,0;-9.3314,-3.996,0;2.6125,1.5125,0;3.4805,-.0073,0;-7.5105,-2.1649,0;1.7371,0,0;1.7414,1.0089,0;-7.819,-3.1236,0;-8.821,-4.8625,0;-8.8261,-3.1265,0;0,1.0089,0;2.6039,-.5053,0;-7.8152,-4.8596,0;-5.8077,-6.5829,0;-4.3039,-7.4483,0;2.5832,-4.2602,0;3.4611,-2.7639,0;-6.3115,-5.7191,0;1.7163,-3.7516,0;-6.6959,.7778,0;-8.0261,1.8916,0;-7.3412,.0071,0;-8.6714,1.1209,0;-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;-10.556,-5.8882,0;-10.182,-7.2521,0;-4.5099,3.1835,0;-5.3188,2.0234,0;-9.6871,-6.3832,0;-3.3039,-7.4499,0;3.4848,1.0014,0;-9.1399,-2.1696,0;-4.8026,-6.5756,0;-8.327,-1.5753,0;3.4599,-3.7688,0;2.5941,-2.2553,0;-.8675,1.5063,0;-7.3114,-5.7234,0;-4.3343,2.1991,0;2.5734,-5.2601,0;4.3291,-2.2674,0;-5.8152,-4.8509,0;-8.8182,-6.8781,0;-3.3024,-6.4499,0;-3.3055,-8.4499,0;-2.3039,-7.4515,0;-6.0548,-8.7514,0;.8712,-.9993,0;-.4326,-.2506,0;-6.8091,-7.4556,0;-4.5554,-8.7526,0;.8707,2.0185,0;-6.8198,-3.9889,0;-9.8314,-3.9975,0;2.614,2.0125,0;3.9121,-.2597,0;-7.0354,-2.009,0;1.2247,-3.6604,0;1.5416,-4.2201,0;-6.2636,1.029,0;-6.3737,.3954,0;-8.4591,2.1416,0;-7.8547,2.3613,0;-6.9075,-.2416,0;-7.5099,-.4636,0;-9.1052,.8722,0;-8.9925,1.5043,0;-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;-10.3086,-5.4538,0;-10.8035,-6.3227,0;-10.9905,-5.6408,0;-10.6165,-7.0046,0;-9.7476,-7.4995,0;-10.4295,-7.6866,0;-5.0022,3.0957,0;-4.0177,3.2713,0;-4.5978,3.6757,0;-5.4066,2.5157,0;-5.231,1.5312,0;3.8911,-4.0218,0;-7.5596,-6.1575,0;-8.8153,-7.3781,0;-4.2465,1.7068,0;

Duplicates CHEMBL5192400_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192400_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192400_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192400_p7.sdf

Formula	C₄₃H₄₉F₃N₉O₄
MW	812.92
InChIKey	VCKXKXCLNLJTFB-NRSFIWJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	108
Number_Heavy_Atoms	59
Number_Rings	8
Number_Bonds	115
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	13
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.14
logP	6.3711
PSA	150.02
MR	230.545
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.99132
PM7_Total_Energy_ev	-10189.99157
PM7_Electronic_Energy_ev	-107993.93807
PM7_Dipole_Debye	15.92875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.574
PM7_LUMO_Energy_ev	-3.77
PM7_COSMO_Area_square_ang	768.16
PM7_COSMO_Volue_cubic_ang	943.19
PM7_Electron_Affinity_ev	3.77
PM7_Ionization_Energy_ev	9.574
PM7_Energy_Gap_ev	5.804
PM7_Global_Hardness_ev	2.902
PM7_Global_Softness_ev	0.34458993797381116
PM7_Chemical_Potential_ev	-6.672
PM7_Electronigativity_ev	6.672
PM7_Back_Donation_Energy_ev	-0.7255
PM7_Electrophilicity_ev	7.66981116471399
OPENEYE_Name	(~{R})-[1-[4-(2,4-dioxohexahydropyrimidin-1-yl)-7-isoquinolyl]-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)c6ccc7c(c6)cncc7N8C(=O)NC(=O)CC8)C
Canonical_SMILES	O=C1CCN(C(=O)N1)c1cncc2c1ccc(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/C43H48F3N9O4/c1-42(2,59)33-21-35-28(20-36(33)49-40(57)34-5-4-6-38(48-34)43(44,45)46)25-55(51-35)30-9-7-26(8-10-30)24-52(3)29-13-16-53(17-14-29)31-11-12-32-27(19-31)22-47-23-37(32)54-18-15-39(56)50-41(54)58/h4-6,11-12,19-23,25-26,29-30,59H,7-10,13-18,24H2,1-3H3,(H,49,57)(H,50,56,58)/p+1/fC43H49F3N9O4/h49-50,52H/q+1
InChI_3D	1S/C43H48F3N9O4/c1-42(2,59)33-21-35-28(20-36(33)49-40(57)34-5-4-6-38(48-34)43(44,45)46)25-55(51-35)30-9-7-26(8-10-30)24-52(3)29-13-16-53(17-14-29)31-11-12-32-27(19-31)22-47-23-37(32)54-18-15-39(56)50-41(54)58/h4-6,11-12,19-23,25-26,29-30,59H,7-10,13-18,24H2,1-3H3,(H,49,57)(H,50,56,58)/p+1/t26-,30-
AuxInfo	1/1/N:38,39,40,1,4,5,26,27,28,29,3,2,30,31,25,33,34,32,6,7,8,9,10,41,11,35,13,14,37,36,17,12,15,20,16,19,18,21,22,24,23,42,43,57,58,59,44,46,51,48,45,52,50,49,47,53,55,54,56/E:(1,2)(7,8)(9,10)(13,14)(16,17)(44,45,46)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;;;s2;s6d9s12;s7d11;d8;s8s14;s3d6;s10d12;d7s15;s4;d5;;;s20;s22;;;s26;s27;;;s25;s30;s31;s26s27;s28s29;s30s31;;;;s35;s15s38s39;s21;s9d10;d16;d20s21;s11s36s45;s22s23;s18s23s32;s17s33s34;s19s24;s37s40s41;d22;d23;d24;s42;s43;s43;s43;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;s40;s41;s41;s48;s51;s56;s52;/rC:-5.8054,-8.318,0;.8707,-.4993,0;;-6.3091,-7.4541,0;-4.8053,-8.3196,0;.8707,1.5185,0;-7.3198,-3.9901,0;-9.3314,-3.996,0;2.6125,1.5125,0;3.4805,-.0073,0;-7.5105,-2.1649,0;1.7371,0,0;1.7414,1.0089,0;-7.819,-3.1236,0;-8.821,-4.8625,0;-8.8261,-3.1265,0;0,1.0089,0;2.6039,-.5053,0;-7.8152,-4.8596,0;-5.8077,-6.5829,0;-4.3039,-7.4483,0;2.5832,-4.2602,0;3.4611,-2.7639,0;-6.3115,-5.7191,0;1.7163,-3.7516,0;-6.6959,.7778,0;-8.0261,1.8916,0;-7.3412,.0071,0;-8.6714,1.1209,0;-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;-10.556,-5.8882,0;-10.182,-7.2521,0;-4.5099,3.1835,0;-5.3188,2.0234,0;-9.6871,-6.3832,0;-3.3039,-7.4499,0;3.4848,1.0014,0;-9.1399,-2.1696,0;-4.8026,-6.5756,0;-8.327,-1.5753,0;3.4599,-3.7688,0;2.5941,-2.2553,0;-.8675,1.5063,0;-7.3114,-5.7234,0;-4.3343,2.1991,0;2.5734,-5.2601,0;4.3291,-2.2674,0;-5.8152,-4.8509,0;-8.8182,-6.8781,0;-3.3024,-6.4499,0;-3.3055,-8.4499,0;-2.3039,-7.4515,0;-6.0548,-8.7514,0;.8712,-.9993,0;-.4326,-.2506,0;-6.8091,-7.4556,0;-4.5554,-8.7526,0;.8707,2.0185,0;-6.8198,-3.9889,0;-9.8314,-3.9975,0;2.614,2.0125,0;3.9121,-.2597,0;-7.0354,-2.009,0;1.2247,-3.6604,0;1.5416,-4.2201,0;-6.2636,1.029,0;-6.3737,.3954,0;-8.4591,2.1416,0;-7.8547,2.3613,0;-6.9075,-.2416,0;-7.5099,-.4636,0;-9.1052,.8722,0;-8.9925,1.5043,0;-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;-10.3086,-5.4538,0;-10.8035,-6.3227,0;-10.9905,-5.6408,0;-10.6165,-7.0046,0;-9.7476,-7.4995,0;-10.4295,-7.6866,0;-5.0022,3.0957,0;-4.0177,3.2713,0;-4.5978,3.6757,0;-5.4066,2.5157,0;-5.231,1.5312,0;3.8911,-4.0218,0;-7.5596,-6.1575,0;-8.8153,-7.3781,0;-4.2465,1.7068,0;
Duplicates	CHEMBL5192400_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192400_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192400_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192400_p7.sdf