CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16137_t0 (12861)

Formula C₂₀H₁₆FN₇OS

MW 421.45

InChIKey RSIWALKZYXPAGW-DXAUXPAJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.7829

PSA 129.1

MR 113.54

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.50394

PM7_Total_Energy_ev -4912.43359

PM7_Electronic_Energy_ev -41148.12174

PM7_Dipole_Debye 4.61248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 389.34

PM7_COSMO_Volue_cubic_ang 462.92

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 3.309784656050124

OPENEYE_Name 6-(3-fluorophenyl)-3-methyl-7-[(1~{S})-1-(9~{H}-purin-6-ylamino)ethyl]thiazolo[3,2-a]pyrimidin-5-one

SMILES c1cc(cc(c1)F)c2c(nc3n(c2=O)c(cs3)C)C(C)Nc4c5c(ncn4)[nH]cn5

Canonical_SMILES Fc1cccc(c1)c1c(nc2n(c1=O)c(C)cs2)[C@@H](Nc1ncnc2c1nc[nH]2)C

InChI 1/C20H16FN7OS/c1-10-7-30-20-27-15(11(2)26-18-16-17(23-8-22-16)24-9-25-18)14(19(29)28(10)20)12-4-3-5-13(21)6-12/h3-9,11H,1-2H3,(H2,22,23,24,25,26)/f/h23,26H

InChI_3D 1S/C20H16FN7OS/c1-10-7-30-20-27-15(11(2)26-18-16-17(23-8-22-16)24-9-25-18)14(19(29)28(10)20)12-4-3-5-13(21)6-12/h3-9,11H,1-2H3,(H2,22,23,24,25,26)/t11-/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,12,6,5,15,20,7,9,13,14,8,10,11,16,17,29,23,25,21,22,27,24,26,28,30/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNNNNNOFSHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d8;s8;;s7;d13;d12;s13;;s15;;s14s19;d5s10;s5d11;d6s8;s14d17;s6s10;s15s16s17;s11s20;d16;s9;s12s17;s1;s2;s3;s4;s5;s6;s12;s18;s18;s18;s19;s19;s19;s20;s25;s27;/rC:-4.1215,3.111,0;-3.1215,3.1169,0;-4.6266,3.98,0;-3.1267,4.852,0;-.868,-1.5137,0;2.4178,-1.0115,0;-2.6215,3.9829,0;.868,-.5079,0;-4.1318,4.8549,0;.868,-1.515,0;;2.2217,5.2026,0;-.8715,3.9856,0;-.366,3.116,0;1.3004,5.6095,0;-.3712,4.8522,0;1.1348,3.9885,0;1.0895,6.5871,0;-1.366,1.384,0;-.866,2.25,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;.6397,3.1131,0;1.8258,-1.8263,0;.6288,4.8591,0;0,1.75,0;-.8742,5.7165,0;-4.6344,5.7195,0;2.1192,4.2009,0;-4.3696,2.6769,0;-2.8702,2.6846,0;-5.1266,3.9771,0;-2.8767,5.285,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.6539,5.4539,0;1.5783,6.6925,0;.6008,6.4816,0;.9841,7.0758,0;-.933,1.134,0;-1.799,1.634,0;-1.616,.951,0;-1.299,2.5,0;1.9803,-2.3018,0;.433,2,0;

Duplicates DB16137_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16137_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16137_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16137_t0.sdf

Formula	C₂₀H₁₆FN₇OS
MW	421.45
InChIKey	RSIWALKZYXPAGW-DXAUXPAJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.7829
PSA	129.1
MR	113.54
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.50394
PM7_Total_Energy_ev	-4912.43359
PM7_Electronic_Energy_ev	-41148.12174
PM7_Dipole_Debye	4.61248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	389.34
PM7_COSMO_Volue_cubic_ang	462.92
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	3.309784656050124
OPENEYE_Name	6-(3-fluorophenyl)-3-methyl-7-[(1~{S})-1-(9~{H}-purin-6-ylamino)ethyl]thiazolo[3,2-a]pyrimidin-5-one
SMILES	c1cc(cc(c1)F)c2c(nc3n(c2=O)c(cs3)C)C(C)Nc4c5c(ncn4)[nH]cn5
Canonical_SMILES	Fc1cccc(c1)c1c(nc2n(c1=O)c(C)cs2)[C@@H](Nc1ncnc2c1nc[nH]2)C
InChI	1/C20H16FN7OS/c1-10-7-30-20-27-15(11(2)26-18-16-17(23-8-22-16)24-9-25-18)14(19(29)28(10)20)12-4-3-5-13(21)6-12/h3-9,11H,1-2H3,(H2,22,23,24,25,26)/f/h23,26H
InChI_3D	1S/C20H16FN7OS/c1-10-7-30-20-27-15(11(2)26-18-16-17(23-8-22-16)24-9-25-18)14(19(29)28(10)20)12-4-3-5-13(21)6-12/h3-9,11H,1-2H3,(H2,22,23,24,25,26)/t11-/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,12,6,5,15,20,7,9,13,14,8,10,11,16,17,29,23,25,21,22,27,24,26,28,30/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNNNNNOFSHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d8;s8;;s7;d13;d12;s13;;s15;;s14s19;d5s10;s5d11;d6s8;s14d17;s6s10;s15s16s17;s11s20;d16;s9;s12s17;s1;s2;s3;s4;s5;s6;s12;s18;s18;s18;s19;s19;s19;s20;s25;s27;/rC:-4.1215,3.111,0;-3.1215,3.1169,0;-4.6266,3.98,0;-3.1267,4.852,0;-.868,-1.5137,0;2.4178,-1.0115,0;-2.6215,3.9829,0;.868,-.5079,0;-4.1318,4.8549,0;.868,-1.515,0;;2.2217,5.2026,0;-.8715,3.9856,0;-.366,3.116,0;1.3004,5.6095,0;-.3712,4.8522,0;1.1348,3.9885,0;1.0895,6.5871,0;-1.366,1.384,0;-.866,2.25,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;.6397,3.1131,0;1.8258,-1.8263,0;.6288,4.8591,0;0,1.75,0;-.8742,5.7165,0;-4.6344,5.7195,0;2.1192,4.2009,0;-4.3696,2.6769,0;-2.8702,2.6846,0;-5.1266,3.9771,0;-2.8767,5.285,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.6539,5.4539,0;1.5783,6.6925,0;.6008,6.4816,0;.9841,7.0758,0;-.933,1.134,0;-1.799,1.634,0;-1.616,.951,0;-1.299,2.5,0;1.9803,-2.3018,0;.433,2,0;
Duplicates	DB16137_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16137_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16137_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16137_t0.sdf