CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197574 (2540454)

Formula C₄₁H₃₈F₃N₉O₅S

MW 825.87

InChIKey LLIMHIKUYCHLCJ-UXVJKGHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 59

Number_Rings 8

Number_Bonds 104

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 14

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 6.59

logP 6.8604

PSA 227.59

MR 214.632

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.16601

PM7_Total_Energy_ev -10271.99087

PM7_Electronic_Energy_ev -125138.13296

PM7_Dipole_Debye 4.48824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev -0.587

PM7_COSMO_Area_square_ang 667.87

PM7_COSMO_Volue_cubic_ang 948.68

PM7_Electron_Affinity_ev 0.587

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 2.598038156055407

OPENEYE_Name [2-amino-5-[4-[1-[5-[[9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]pentyl]triazol-4-yl]phenyl]-4-[3-(trifluoromethyl)phenyl]-3-thienyl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2c(c(sc2N)c3ccc(cc3)c4cn(nn4)CCCCCNc5c6c(ncn5)n(cn6)C7C(C(C(O7)CO)O)O)c8cccc(c8)C(F)(F)F

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCCCCCn1nnc(c1)c1ccc(cc1)c1sc(c(c1c1cccc(c1)C(F)(F)F)C(=O)c1ccccc1)N

InChI 1/C41H38F3N9O5S/c42-41(43,44)27-11-7-10-26(18-27)30-31(33(55)24-8-3-1-4-9-24)37(45)59-36(30)25-14-12-23(13-15-25)28-19-52(51-50-28)17-6-2-5-16-46-38-32-39(48-21-47-38)53(22-49-32)40-35(57)34(56)29(20-54)58-40/h1,3-4,7-15,18-19,21-22,29,34-35,40,54,56-57H,2,5-6,16-17,20,45H2,(H,46,47,48)/f/h46H

InChI_3D 1S/C41H38F3N9O5S/c42-41(43,44)27-11-7-10-26(18-27)30-31(33(55)24-8-3-1-4-9-24)37(45)59-36(30)25-14-12-23(13-15-25)28-19-52(51-50-28)17-6-2-5-16-46-38-32-39(48-21-47-38)53(22-49-32)40-35(57)34(56)29(20-54)58-40/h1,3-4,7-15,18-19,21-22,29,34-35,40,54,56-57H,2,5-6,16-17,20,45H2,(H,46,47,48)/t29-,34-,35-,40-/m1/s1

AuxInfo 1/1/N:1,36,2,3,38,37,4,10,11,5,12,6,7,8,9,40,39,13,14,35,15,16,17,21,18,19,23,25,33,20,22,24,30,31,32,26,29,28,27,34,41,56,57,58,49,50,43,42,44,45,46,47,48,55,51,53,54,52,59/E:(3,4)(8,9)(12,13)(14,15)(42,43,44)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s7;s2;d3;s4;;;;;s6d7;s8d9;s5d13;s19;d10s11;s20;d12s13;;d14s17;s18d20;d24;s24;d22;s21s22;;s31;s31;s32;s33;;s36;s36;s37;s38;s23;d15s27;s15d28;d16s24;s25;d45;s14s39s46;s16s27s34;s29;s28s40;d30;s33s34;s31;s32;s35;s41;s41;s41;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s49;s49;s50;s53;s54;s55;/rC:-10.7949,14.6522,0;-9.928,14.1537,0;-11.663,14.1558,0;-10.4613,7.4501,0;-9.7203,8.1217,0;-6.0915,6.927,0;-7.6785,6.2258,0;-6.4978,7.8465,0;-8.0848,7.1453,0;-9.9292,13.1485,0;-11.6642,13.1506,0;-11.4174,7.7604,0;-10.8818,9.4107,0;-5.3026,4.9947,0;-.868,-1.5137,0;2.4178,-1.0115,0;-6.684,6.1214,0;-7.4965,7.9603,0;-9.9257,9.1004,0;-9.1818,9.7687,0;-10.7973,12.6418,0;-9.2841,10.765,0;-11.6325,8.7423,0;.868,-.5079,0;-6.2798,5.2067,0;-8.2037,9.561,0;.868,-1.515,0;;-8.3691,11.1723,0;-10.7986,11.6418,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;-2.5981,2.5,0;-3.4641,3,0;-1.7321,2,0;-4.3301,3.5,0;-.866,1.5,0;-12.5837,9.051,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-6.7819,4.3401,0;-6.1147,3.5932,0;-5.1962,4,0;1.8258,-1.8263,0;-8.1602,12.1503,0;0,1,0;-11.6652,11.1429,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-12.8924,8.0998,0;-12.275,10.0022,0;-13.5348,9.3597,0;-7.6984,10.4244,0;-10.7943,15.1522,0;-9.495,14.4037,0;-12.0953,14.4069,0;-10.3565,6.9612,0;-9.2447,7.9673,0;-5.5945,6.8726,0;-7.973,5.8217,0;-6.2016,8.2493,0;-8.582,7.1975,0;-9.4958,12.8992,0;-12.0983,12.9024,0;-11.7879,7.4247,0;-10.9845,9.9,0;-4.9307,5.3289,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-2.3481,2.933,0;-2.8481,2.067,0;-3.7141,2.567,0;-3.2141,3.433,0;-1.4821,2.433,0;-1.9821,1.567,0;-4.5801,3.067,0;-4.0801,3.933,0;-.616,1.933,0;-1.116,1.067,0;-7.6845,12.3043,0;-8.5314,12.4852,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates CHEMBL5197574

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197574.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197574.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197574.sdf

Formula	C₄₁H₃₈F₃N₉O₅S
MW	825.87
InChIKey	LLIMHIKUYCHLCJ-UXVJKGHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	59
Number_Rings	8
Number_Bonds	104
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	14
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	6.59
logP	6.8604
PSA	227.59
MR	214.632
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.16601
PM7_Total_Energy_ev	-10271.99087
PM7_Electronic_Energy_ev	-125138.13296
PM7_Dipole_Debye	4.48824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	-0.587
PM7_COSMO_Area_square_ang	667.87
PM7_COSMO_Volue_cubic_ang	948.68
PM7_Electron_Affinity_ev	0.587
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	2.598038156055407
OPENEYE_Name	[2-amino-5-[4-[1-[5-[[9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]pentyl]triazol-4-yl]phenyl]-4-[3-(trifluoromethyl)phenyl]-3-thienyl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2c(c(sc2N)c3ccc(cc3)c4cn(nn4)CCCCCNc5c6c(ncn5)n(cn6)C7C(C(C(O7)CO)O)O)c8cccc(c8)C(F)(F)F
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCCCCCn1nnc(c1)c1ccc(cc1)c1sc(c(c1c1cccc(c1)C(F)(F)F)C(=O)c1ccccc1)N
InChI	1/C41H38F3N9O5S/c42-41(43,44)27-11-7-10-26(18-27)30-31(33(55)24-8-3-1-4-9-24)37(45)59-36(30)25-14-12-23(13-15-25)28-19-52(51-50-28)17-6-2-5-16-46-38-32-39(48-21-47-38)53(22-49-32)40-35(57)34(56)29(20-54)58-40/h1,3-4,7-15,18-19,21-22,29,34-35,40,54,56-57H,2,5-6,16-17,20,45H2,(H,46,47,48)/f/h46H
InChI_3D	1S/C41H38F3N9O5S/c42-41(43,44)27-11-7-10-26(18-27)30-31(33(55)24-8-3-1-4-9-24)37(45)59-36(30)25-14-12-23(13-15-25)28-19-52(51-50-28)17-6-2-5-16-46-38-32-39(48-21-47-38)53(22-49-32)40-35(57)34(56)29(20-54)58-40/h1,3-4,7-15,18-19,21-22,29,34-35,40,54,56-57H,2,5-6,16-17,20,45H2,(H,46,47,48)/t29-,34-,35-,40-/m1/s1
AuxInfo	1/1/N:1,36,2,3,38,37,4,10,11,5,12,6,7,8,9,40,39,13,14,35,15,16,17,21,18,19,23,25,33,20,22,24,30,31,32,26,29,28,27,34,41,56,57,58,49,50,43,42,44,45,46,47,48,55,51,53,54,52,59/E:(3,4)(8,9)(12,13)(14,15)(42,43,44)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s7;s2;d3;s4;;;;;s6d7;s8d9;s5d13;s19;d10s11;s20;d12s13;;d14s17;s18d20;d24;s24;d22;s21s22;;s31;s31;s32;s33;;s36;s36;s37;s38;s23;d15s27;s15d28;d16s24;s25;d45;s14s39s46;s16s27s34;s29;s28s40;d30;s33s34;s31;s32;s35;s41;s41;s41;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s49;s49;s50;s53;s54;s55;/rC:-10.7949,14.6522,0;-9.928,14.1537,0;-11.663,14.1558,0;-10.4613,7.4501,0;-9.7203,8.1217,0;-6.0915,6.927,0;-7.6785,6.2258,0;-6.4978,7.8465,0;-8.0848,7.1453,0;-9.9292,13.1485,0;-11.6642,13.1506,0;-11.4174,7.7604,0;-10.8818,9.4107,0;-5.3026,4.9947,0;-.868,-1.5137,0;2.4178,-1.0115,0;-6.684,6.1214,0;-7.4965,7.9603,0;-9.9257,9.1004,0;-9.1818,9.7687,0;-10.7973,12.6418,0;-9.2841,10.765,0;-11.6325,8.7423,0;.868,-.5079,0;-6.2798,5.2067,0;-8.2037,9.561,0;.868,-1.515,0;;-8.3691,11.1723,0;-10.7986,11.6418,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;-2.5981,2.5,0;-3.4641,3,0;-1.7321,2,0;-4.3301,3.5,0;-.866,1.5,0;-12.5837,9.051,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-6.7819,4.3401,0;-6.1147,3.5932,0;-5.1962,4,0;1.8258,-1.8263,0;-8.1602,12.1503,0;0,1,0;-11.6652,11.1429,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-12.8924,8.0998,0;-12.275,10.0022,0;-13.5348,9.3597,0;-7.6984,10.4244,0;-10.7943,15.1522,0;-9.495,14.4037,0;-12.0953,14.4069,0;-10.3565,6.9612,0;-9.2447,7.9673,0;-5.5945,6.8726,0;-7.973,5.8217,0;-6.2016,8.2493,0;-8.582,7.1975,0;-9.4958,12.8992,0;-12.0983,12.9024,0;-11.7879,7.4247,0;-10.9845,9.9,0;-4.9307,5.3289,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-2.3481,2.933,0;-2.8481,2.067,0;-3.7141,2.567,0;-3.2141,3.433,0;-1.4821,2.433,0;-1.9821,1.567,0;-4.5801,3.067,0;-4.0801,3.933,0;-.616,1.933,0;-1.116,1.067,0;-7.6845,12.3043,0;-8.5314,12.4852,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	CHEMBL5197574
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197574.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197574.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197574.sdf