CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185424_p0 (2527209)

Formula C₄₁H₄₄F₃N₉O₄

MW 783.86

InChIKey YUMJSIVFIUFFQH-WFSYQJDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 57

Number_Rings 8

Number_Bonds 108

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.56

logP 7.5694

PSA 137.82

MR 220.155

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.43711

PM7_Total_Energy_ev -9882.6289

PM7_Electronic_Energy_ev -99691.42793

PM7_Dipole_Debye 2.48769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.237

PM7_LUMO_Energy_ev -1.33

PM7_COSMO_Area_square_ang 751.88

PM7_COSMO_Volue_cubic_ang 902.61

PM7_Electron_Affinity_ev 1.33

PM7_Ionization_Energy_ev 8.237

PM7_Energy_Gap_ev 6.907

PM7_Global_Hardness_ev 3.4535

PM7_Global_Softness_ev 0.2895613146083683

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -0.863375

PM7_Electrophilicity_ev 3.312852504705371

OPENEYE_Name ~{N}-[2-[4-[[[1-[4-(2,4-dioxohexahydropyrimidin-1-yl)-7-isoquinolyl]-4-piperidyl]-methyl-amino]methyl]cyclohexyl]-6-methoxy-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

SMILES c1cc(nc(c1)C(F)(F)F)C(=O)Nc2cc3cn(nc3cc2OC)C4CCC(CC4)CN(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)CN(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)/f/h47-48H

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)/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:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-9.8327,15.1526,0;.8707,-.4993,0;;-9.6554,14.1684,0;-9.0727,15.8026,0;.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;-8.6299,8.5042,0;0,1.0089,0;2.6039,-.5053,0;-8.9851,10.4788,0;-9.7524,9.8284,0;-8.7086,13.8308,0;-8.1259,15.465,0;2.5832,-4.2602,0;3.4611,-2.7639,0;-8.5315,12.8466,0;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;-4.6745,1.2587,0;-10.8685,11.1529,0;-4.9786,2.9638,0;-7.366,16.115,0;3.4848,1.0014,0;-8.2478,7.5724,0;-7.9391,14.4774,0;-7.2436,7.6476,0;3.4599,-3.7688,0;2.5941,-2.2553,0;-.8675,1.5063,0;-9.2952,12.2011,0;-4.3343,2.1991,0;2.5734,-5.2601,0;4.3291,-2.2674,0;-7.5905,12.508,0;-10.6928,10.1685,0;-6.716,15.3551,0;-8.016,16.875,0;-6.6061,16.7651,0;-10.3036,15.3206,0;.8712,-.9993,0;-.4326,-.2506,0;-10.0368,13.8451,0;-9.1634,16.2943,0;.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;-5.1447,1.4288,0;-4.2043,1.0886,0;-4.8446,.7885,0;-10.3763,11.2408,0;-11.3607,11.0651,0;-10.9563,11.6452,0;-4.5963,3.286,0;-5.361,2.6417,0;3.8911,-4.0218,0;-9.7656,12.3704,0;

Duplicates CHEMBL5185424_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185424_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185424_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185424_p0.sdf

Formula	C₄₁H₄₄F₃N₉O₄
MW	783.86
InChIKey	YUMJSIVFIUFFQH-WFSYQJDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	57
Number_Rings	8
Number_Bonds	108
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.56
logP	7.5694
PSA	137.82
MR	220.155
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.43711
PM7_Total_Energy_ev	-9882.6289
PM7_Electronic_Energy_ev	-99691.42793
PM7_Dipole_Debye	2.48769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.237
PM7_LUMO_Energy_ev	-1.33
PM7_COSMO_Area_square_ang	751.88
PM7_COSMO_Volue_cubic_ang	902.61
PM7_Electron_Affinity_ev	1.33
PM7_Ionization_Energy_ev	8.237
PM7_Energy_Gap_ev	6.907
PM7_Global_Hardness_ev	3.4535
PM7_Global_Softness_ev	0.2895613146083683
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-0.863375
PM7_Electrophilicity_ev	3.312852504705371
OPENEYE_Name	~{N}-[2-[4-[[[1-[4-(2,4-dioxohexahydropyrimidin-1-yl)-7-isoquinolyl]-4-piperidyl]-methyl-amino]methyl]cyclohexyl]-6-methoxy-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILES	c1cc(nc(c1)C(F)(F)F)C(=O)Nc2cc3cn(nc3cc2OC)C4CCC(CC4)CN(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)CN(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)/f/h47-48H
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)/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:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-9.8327,15.1526,0;.8707,-.4993,0;;-9.6554,14.1684,0;-9.0727,15.8026,0;.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;-8.6299,8.5042,0;0,1.0089,0;2.6039,-.5053,0;-8.9851,10.4788,0;-9.7524,9.8284,0;-8.7086,13.8308,0;-8.1259,15.465,0;2.5832,-4.2602,0;3.4611,-2.7639,0;-8.5315,12.8466,0;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;-4.6745,1.2587,0;-10.8685,11.1529,0;-4.9786,2.9638,0;-7.366,16.115,0;3.4848,1.0014,0;-8.2478,7.5724,0;-7.9391,14.4774,0;-7.2436,7.6476,0;3.4599,-3.7688,0;2.5941,-2.2553,0;-.8675,1.5063,0;-9.2952,12.2011,0;-4.3343,2.1991,0;2.5734,-5.2601,0;4.3291,-2.2674,0;-7.5905,12.508,0;-10.6928,10.1685,0;-6.716,15.3551,0;-8.016,16.875,0;-6.6061,16.7651,0;-10.3036,15.3206,0;.8712,-.9993,0;-.4326,-.2506,0;-10.0368,13.8451,0;-9.1634,16.2943,0;.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;-5.1447,1.4288,0;-4.2043,1.0886,0;-4.8446,.7885,0;-10.3763,11.2408,0;-11.3607,11.0651,0;-10.9563,11.6452,0;-4.5963,3.286,0;-5.361,2.6417,0;3.8911,-4.0218,0;-9.7656,12.3704,0;
Duplicates	CHEMBL5185424_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185424_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185424_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185424_p0.sdf