CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192400_p0 (2534774)

Formula C₄₃H₄₈F₃N₉O₄

MW 811.91

InChIKey VCKXKXCLNLJTFB-GRNVIRBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 59

Number_Rings 8

Number_Bonds 114

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 13

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.14

logP 7.7882

PSA 148.82

MR 229.288

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.31478

PM7_Total_Energy_ev -10182.89515

PM7_Electronic_Energy_ev -107023.06191

PM7_Dipole_Debye 2.8911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.033

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 768.84

PM7_COSMO_Volue_cubic_ang 942.87

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 8.033

PM7_Energy_Gap_ev 6.777

PM7_Global_Hardness_ev 3.3885

PM7_Global_Softness_ev 0.29511583296443855

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -0.847125

PM7_Electrophilicity_ev 3.1830279253356943

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

Canonical_SMILES O=C1CCN(C(=O)N1)c1cncc2c1ccc(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/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)/f/h49-50H

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)/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:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-9.6998,14.4145,0;.8707,-.4993,0;;-9.5226,13.4303,0;-8.9398,15.0645,0;.8707,1.5185,0;-8.0441,10.1386,0;-9.5786,8.8379,0;2.6125,1.5125,0;3.4805,-.0073,0;-7.0049,8.626,0;1.7371,0,0;1.7414,1.0089,0;-7.8616,9.1554,0;-9.7524,9.8284,0;-8.6299,8.5042,0;0,1.0089,0;2.6039,-.5053,0;-8.9851,10.4788,0;-8.5757,13.0927,0;-7.993,14.7269,0;2.5832,-4.2602,0;3.4611,-2.7639,0;-8.3986,12.1085,0;1.7163,-3.7516,0;-6.9752,4.7971,0;-5.2402,4.8022,0;-6.9781,5.8023,0;-5.2432,5.8074,0;-1.7484,3.0115,0;-2.6115,1.5063,0;1.726,-2.7516,0;-.8764,2.5114,0;-1.7395,1.0063,0;-6.1062,4.3021,0;-6.1122,6.3125,0;-2.6115,2.5064,0;-11.058,11.364,0;-11.7381,9.4832,0;-4.6745,1.2587,0;-4.9786,2.9638,0;-11.3981,10.4236,0;-7.2331,15.3769,0;3.4848,1.0014,0;-8.2478,7.5724,0;-7.8062,13.7393,0;-7.2436,7.6476,0;3.4599,-3.7688,0;2.5941,-2.2553,0;-.8675,1.5063,0;-9.1623,11.463,0;-4.3343,2.1991,0;2.5734,-5.2601,0;4.3291,-2.2674,0;-7.4577,11.7698,0;-12.3385,10.7636,0;-6.5831,14.617,0;-7.8831,16.1368,0;-6.4732,16.0269,0;-10.1707,14.5824,0;.8712,-.9993,0;-.4326,-.2506,0;-9.9039,13.107,0;-9.0306,15.5562,0;.8707,2.0185,0;-7.6628,10.4621,0;-9.96,8.5146,0;2.614,2.0125,0;3.9121,-.2597,0;-6.5422,8.8156,0;1.2247,-3.6604,0;1.5416,-4.2201,0;-7.1439,4.3264,0;-7.4679,4.882,0;-4.7479,4.89,0;-5.0687,4.3325,0;-7.4701,5.713,0;-7.1524,6.2709,0;-5.0717,6.2771,0;-4.7507,5.7211,0;-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;-6.4261,3.9179,0;-5.7911,6.6959,0;-2.7844,2.9755,0;-10.5878,11.1939,0;-11.5282,11.534,0;-10.888,11.8342,0;-12.2084,9.6532,0;-11.2679,9.3131,0;-11.9082,9.013,0;-5.1447,1.4288,0;-4.2043,1.0886,0;-4.8446,.7885,0;-4.5963,3.286,0;-5.361,2.6417,0;3.8911,-4.0218,0;-9.6328,11.6323,0;-12.4263,11.2558,0;

Duplicates CHEMBL5192400_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192400_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192400_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192400_p0.sdf

Formula	C₄₃H₄₈F₃N₉O₄
MW	811.91
InChIKey	VCKXKXCLNLJTFB-GRNVIRBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	59
Number_Rings	8
Number_Bonds	114
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	13
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.14
logP	7.7882
PSA	148.82
MR	229.288
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.31478
PM7_Total_Energy_ev	-10182.89515
PM7_Electronic_Energy_ev	-107023.06191
PM7_Dipole_Debye	2.8911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.033
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	768.84
PM7_COSMO_Volue_cubic_ang	942.87
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	8.033
PM7_Energy_Gap_ev	6.777
PM7_Global_Hardness_ev	3.3885
PM7_Global_Softness_ev	0.29511583296443855
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-0.847125
PM7_Electrophilicity_ev	3.1830279253356943
OPENEYE_Name	~{N}-[2-[4-[[[1-[4-(2,4-dioxohexahydropyrimidin-1-yl)-7-isoquinolyl]-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)c6ccc7c(c6)cncc7N8C(=O)NC(=O)CC8)C
Canonical_SMILES	O=C1CCN(C(=O)N1)c1cncc2c1ccc(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/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)/f/h49-50H
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)/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:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-9.6998,14.4145,0;.8707,-.4993,0;;-9.5226,13.4303,0;-8.9398,15.0645,0;.8707,1.5185,0;-8.0441,10.1386,0;-9.5786,8.8379,0;2.6125,1.5125,0;3.4805,-.0073,0;-7.0049,8.626,0;1.7371,0,0;1.7414,1.0089,0;-7.8616,9.1554,0;-9.7524,9.8284,0;-8.6299,8.5042,0;0,1.0089,0;2.6039,-.5053,0;-8.9851,10.4788,0;-8.5757,13.0927,0;-7.993,14.7269,0;2.5832,-4.2602,0;3.4611,-2.7639,0;-8.3986,12.1085,0;1.7163,-3.7516,0;-6.9752,4.7971,0;-5.2402,4.8022,0;-6.9781,5.8023,0;-5.2432,5.8074,0;-1.7484,3.0115,0;-2.6115,1.5063,0;1.726,-2.7516,0;-.8764,2.5114,0;-1.7395,1.0063,0;-6.1062,4.3021,0;-6.1122,6.3125,0;-2.6115,2.5064,0;-11.058,11.364,0;-11.7381,9.4832,0;-4.6745,1.2587,0;-4.9786,2.9638,0;-11.3981,10.4236,0;-7.2331,15.3769,0;3.4848,1.0014,0;-8.2478,7.5724,0;-7.8062,13.7393,0;-7.2436,7.6476,0;3.4599,-3.7688,0;2.5941,-2.2553,0;-.8675,1.5063,0;-9.1623,11.463,0;-4.3343,2.1991,0;2.5734,-5.2601,0;4.3291,-2.2674,0;-7.4577,11.7698,0;-12.3385,10.7636,0;-6.5831,14.617,0;-7.8831,16.1368,0;-6.4732,16.0269,0;-10.1707,14.5824,0;.8712,-.9993,0;-.4326,-.2506,0;-9.9039,13.107,0;-9.0306,15.5562,0;.8707,2.0185,0;-7.6628,10.4621,0;-9.96,8.5146,0;2.614,2.0125,0;3.9121,-.2597,0;-6.5422,8.8156,0;1.2247,-3.6604,0;1.5416,-4.2201,0;-7.1439,4.3264,0;-7.4679,4.882,0;-4.7479,4.89,0;-5.0687,4.3325,0;-7.4701,5.713,0;-7.1524,6.2709,0;-5.0717,6.2771,0;-4.7507,5.7211,0;-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;-6.4261,3.9179,0;-5.7911,6.6959,0;-2.7844,2.9755,0;-10.5878,11.1939,0;-11.5282,11.534,0;-10.888,11.8342,0;-12.2084,9.6532,0;-11.2679,9.3131,0;-11.9082,9.013,0;-5.1447,1.4288,0;-4.2043,1.0886,0;-4.8446,.7885,0;-4.5963,3.286,0;-5.361,2.6417,0;3.8911,-4.0218,0;-9.6328,11.6323,0;-12.4263,11.2558,0;
Duplicates	CHEMBL5192400_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192400_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192400_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192400_p0.sdf