CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193202 (2535678)

Formula C₃₅H₂₆F₄N₈O₃

MW 682.64

InChIKey ICOYDRFVASVTMJ-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 50

Number_Rings 8

Number_Bonds 83

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.72

logP 3.9904

PSA 147.03

MR 170.824

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.02007

PM7_Total_Energy_ev -8882.10753

PM7_Electronic_Energy_ev -88413.81878

PM7_Dipole_Debye 12.67404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 575.83

PM7_COSMO_Volue_cubic_ang 763.15

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -5.1415

PM7_Electronigativity_ev 5.1415

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 3.294083769470405

OPENEYE_Name (1~{R},2~{R},3~{S},4~{R},5~{S})-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-[[3-[4-(3,4-difluorophenyl)triazol-1-yl]phenyl]methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol

SMILES C(#Cc1nc2c(c(n1)NCc3cccc(c3)n4cc(nn4)c5ccc(c(c5)F)F)ncn2C6C7CC7(C(C6O)O)CO)c8ccc(c(c8)F)F

Canonical_SMILES OC[C@]12C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#Cc1ccc(c(c1)F)F)nc2NCc1cccc(c1)n1nnc(c1)c1ccc(c(c1)F)F

InChI 1/C35H26F4N8O3/c36-23-7-4-18(11-25(23)38)5-9-28-42-33(29-34(43-28)46(17-41-29)30-22-13-35(22,16-48)32(50)31(30)49)40-14-19-2-1-3-21(10-19)47-15-27(44-45-47)20-6-8-24(37)26(39)12-20/h1-4,6-8,10-12,15,17,22,30-32,48-50H,13-14,16H2,(H,40,42,43)/f/h40H

InChI_3D 1S/C35H26F4N8O3/c36-23-7-4-18(11-25(23)38)5-9-28-42-33(29-34(43-28)46(17-41-29)30-22-13-35(22,16-48)32(50)31(30)49)40-14-19-2-1-3-21(10-19)47-15-27(44-45-47)20-6-8-24(37)26(39)12-20/h1-4,6-8,10-12,15,17,22,30-32,48-50H,13-14,16H2,(H,40,42,43)/t22-,30-,31+,32+,35+/m1/s1

AuxInfo 1/1/N:3,6,7,4,1,5,8,9,2,12,10,11,28,34,13,35,14,15,18,17,20,29,21,22,23,24,25,16,19,30,31,32,27,26,33,47,48,49,50,43,36,38,37,39,40,42,41,46,44,45/F:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s3;d4;d5;;;;;;s1s4d10;s2;s5d11;s6d12;;d7s12;s8;s9;s10d21;s11d22;d13s17;d19;s19;;s28;s29;s30;s31;s28s29s32;s18;s33;d14s19;d16s26;s16d27;s25;d39;s13s20s40;s14s26s30;s27s34;s31;s32;s35;s21;s22;s23;s24;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s30;s31;s32;s34;s34;s35;s35;s43;s44;s45;s46;/rC:-2.5986,-2.5161,0;-1.7333,-2.0149,0;-3.467,1.9975,0;-3.464,-4.0174,0;-1.9175,7.7771,0;-2.5988,1.5012,0;-3.4685,3.0027,0;-4.3272,-4.5224,0;-1.3321,8.5879,0;-4.3359,-2.5172,0;-.5137,6.7574,0;-1.7335,3.0052,0;-1.7959,5.1024,0;2.4178,-1.0115,0;-3.464,-3.0173,0;-.868,-1.5137,0;-1.5134,6.8624,0;-1.7321,2,0;.868,-.5079,0;-2.6017,3.5116,0;-5.1991,-4.0223,0;-.3324,8.4829,0;-5.2079,-3.0171,0;.0819,7.5671,0;-2.1023,6.0542,0;.868,-1.515,0;;3.1755,-5.3078,0;2.8665,-4.3566,0;2.3665,-3.4907,0;1.3883,-3.6985,0;1.2839,-4.6931,0;2.1974,-5.0998,0;-.866,1.5,0;1.6565,-6.7641,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-3.1038,6.0543,0;-3.4156,5.1025,0;-2.6032,4.5116,0;1.8258,-1.8263,0;0,1,0;-.3617,-3.6986,0;.9749,-5.6442,0;1.3475,-7.7152,0;-6.0622,-4.5273,0;.2529,9.2937,0;-6.0754,-2.5196,0;1.0764,7.4626,0;-3.8993,1.7462,0;-3.0303,-4.2661,0;-2.4148,7.8294,0;-2.5981,1.0012,0;-3.9026,3.2508,0;-4.325,-5.0224,0;-1.5362,9.0444,0;-4.3359,-2.0172,0;-.3116,6.3,0;-1.3001,3.2545,0;-1.3203,4.948,0;2.9178,-1.0115,0;3.6706,-5.2383,0;3.158,-5.8075,0;3.3233,-4.1533,0;2.8233,-3.2873,0;1.336,-3.2013,0;.7948,-4.5892,0;-.616,1.933,0;-1.116,1.067,0;2.132,-6.9187,0;1.181,-6.6096,0;.433,1.25,0;-.6117,-4.1316,0;.4858,-5.7482,0;1.682,-8.0868,0;

Duplicates CHEMBL5193202

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193202.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193202.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193202.sdf

Formula	C₃₅H₂₆F₄N₈O₃
MW	682.64
InChIKey	ICOYDRFVASVTMJ-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	50
Number_Rings	8
Number_Bonds	83
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.72
logP	3.9904
PSA	147.03
MR	170.824
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.02007
PM7_Total_Energy_ev	-8882.10753
PM7_Electronic_Energy_ev	-88413.81878
PM7_Dipole_Debye	12.67404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	575.83
PM7_COSMO_Volue_cubic_ang	763.15
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-5.1415
PM7_Electronigativity_ev	5.1415
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	3.294083769470405
OPENEYE_Name	(1~{R},2~{R},3~{S},4~{R},5~{S})-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-[[3-[4-(3,4-difluorophenyl)triazol-1-yl]phenyl]methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILES	C(#Cc1nc2c(c(n1)NCc3cccc(c3)n4cc(nn4)c5ccc(c(c5)F)F)ncn2C6C7CC7(C(C6O)O)CO)c8ccc(c(c8)F)F
Canonical_SMILES	OC[C@]12C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#Cc1ccc(c(c1)F)F)nc2NCc1cccc(c1)n1nnc(c1)c1ccc(c(c1)F)F
InChI	1/C35H26F4N8O3/c36-23-7-4-18(11-25(23)38)5-9-28-42-33(29-34(43-28)46(17-41-29)30-22-13-35(22,16-48)32(50)31(30)49)40-14-19-2-1-3-21(10-19)47-15-27(44-45-47)20-6-8-24(37)26(39)12-20/h1-4,6-8,10-12,15,17,22,30-32,48-50H,13-14,16H2,(H,40,42,43)/f/h40H
InChI_3D	1S/C35H26F4N8O3/c36-23-7-4-18(11-25(23)38)5-9-28-42-33(29-34(43-28)46(17-41-29)30-22-13-35(22,16-48)32(50)31(30)49)40-14-19-2-1-3-21(10-19)47-15-27(44-45-47)20-6-8-24(37)26(39)12-20/h1-4,6-8,10-12,15,17,22,30-32,48-50H,13-14,16H2,(H,40,42,43)/t22-,30-,31+,32+,35+/m1/s1
AuxInfo	1/1/N:3,6,7,4,1,5,8,9,2,12,10,11,28,34,13,35,14,15,18,17,20,29,21,22,23,24,25,16,19,30,31,32,27,26,33,47,48,49,50,43,36,38,37,39,40,42,41,46,44,45/F:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s3;d4;d5;;;;;;s1s4d10;s2;s5d11;s6d12;;d7s12;s8;s9;s10d21;s11d22;d13s17;d19;s19;;s28;s29;s30;s31;s28s29s32;s18;s33;d14s19;d16s26;s16d27;s25;d39;s13s20s40;s14s26s30;s27s34;s31;s32;s35;s21;s22;s23;s24;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s30;s31;s32;s34;s34;s35;s35;s43;s44;s45;s46;/rC:-2.5986,-2.5161,0;-1.7333,-2.0149,0;-3.467,1.9975,0;-3.464,-4.0174,0;-1.9175,7.7771,0;-2.5988,1.5012,0;-3.4685,3.0027,0;-4.3272,-4.5224,0;-1.3321,8.5879,0;-4.3359,-2.5172,0;-.5137,6.7574,0;-1.7335,3.0052,0;-1.7959,5.1024,0;2.4178,-1.0115,0;-3.464,-3.0173,0;-.868,-1.5137,0;-1.5134,6.8624,0;-1.7321,2,0;.868,-.5079,0;-2.6017,3.5116,0;-5.1991,-4.0223,0;-.3324,8.4829,0;-5.2079,-3.0171,0;.0819,7.5671,0;-2.1023,6.0542,0;.868,-1.515,0;;3.1755,-5.3078,0;2.8665,-4.3566,0;2.3665,-3.4907,0;1.3883,-3.6985,0;1.2839,-4.6931,0;2.1974,-5.0998,0;-.866,1.5,0;1.6565,-6.7641,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-3.1038,6.0543,0;-3.4156,5.1025,0;-2.6032,4.5116,0;1.8258,-1.8263,0;0,1,0;-.3617,-3.6986,0;.9749,-5.6442,0;1.3475,-7.7152,0;-6.0622,-4.5273,0;.2529,9.2937,0;-6.0754,-2.5196,0;1.0764,7.4626,0;-3.8993,1.7462,0;-3.0303,-4.2661,0;-2.4148,7.8294,0;-2.5981,1.0012,0;-3.9026,3.2508,0;-4.325,-5.0224,0;-1.5362,9.0444,0;-4.3359,-2.0172,0;-.3116,6.3,0;-1.3001,3.2545,0;-1.3203,4.948,0;2.9178,-1.0115,0;3.6706,-5.2383,0;3.158,-5.8075,0;3.3233,-4.1533,0;2.8233,-3.2873,0;1.336,-3.2013,0;.7948,-4.5892,0;-.616,1.933,0;-1.116,1.067,0;2.132,-6.9187,0;1.181,-6.6096,0;.433,1.25,0;-.6117,-4.1316,0;.4858,-5.7482,0;1.682,-8.0868,0;
Duplicates	CHEMBL5193202
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193202.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193202.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193202.sdf