CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07359 (6794)

Formula C₁₉H₁₅FN₆OS₃

MW 458.55

InChIKey SJTQKYKXCYVFHX-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.7418

PSA 164.43

MR 115.019

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.00159

PM7_Total_Energy_ev -4942.29859

PM7_Electronic_Energy_ev -40892.44624

PM7_Dipole_Debye 7.25961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -1.347

PM7_COSMO_Area_square_ang 404.72

PM7_COSMO_Volue_cubic_ang 495.23

PM7_Electron_Affinity_ev 1.347

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 7.268

PM7_Global_Hardness_ev 3.634

PM7_Global_Softness_ev 0.275178866263071

PM7_Chemical_Potential_ev -4.981

PM7_Electronigativity_ev 4.981

PM7_Back_Donation_Energy_ev -0.9085

PM7_Electrophilicity_ev 3.413643505778756

OPENEYE_Name 3-(4-fluorophenyl)sulfanyl-~{N}-(4-methylthiazol-2-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide

SMILES c1cc(ccc1F)Sc2ccc(nc2C(=O)Nc3nc(cs3)C)Sc4nncn4C

Canonical_SMILES Fc1ccc(cc1)Sc1ccc(nc1C(=O)Nc1scc(n1)C)Sc1nncn1C

InChI 1/C19H15FN6OS3/c1-11-9-28-18(22-11)24-17(27)16-14(29-13-5-3-12(20)4-6-13)7-8-15(23-16)30-19-25-21-10-26(19)2/h3-10H,1-2H3,(H,22,24,27)/f/h24H

InChI_3D 1S/C19H15FN6OS3/c1-11-9-28-18(22-11)24-17(27)16-14(29-13-5-3-12(20)4-6-13)7-8-15(23-16)30-19-25-21-10-26(19)2/h3-10H,1-2H3,(H,22,24,27)

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,13,9,10,11,14,12,17,16,15,27,20,22,21,25,23,24,26,28,29,30/E:(3,4)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNNOFSSSHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;s5;d11;d7;s6;;;s12;s13;;d8;s12d14;s13d16;d15s20;s8s15s19;s16s17;d17;s9;s7s16;s10s11;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s25;/rC:.8606,-3.2654,0;2.5956,-3.2679,0;.862,-2.2602,0;2.597,-2.2627,0;;-.8675,.4975,0;5.0518,2.3292,0;-4.1812,1.1584,0;1.7273,-3.7642,0;1.7303,-1.7538,0;.8675,.4975,0;.8675,1.5027,0;4.5555,3.1974,0;-.8675,1.5027,0;-2.5995,1.4976,0;3.467,1.995,0;1.735,2.0001,0;4.9649,4.1097,0;-3.7221,2.8823,0;-3.6803,.2911,0;0,2.0104,0;3.5756,2.9908,0;-2.6982,.5021,0;-3.513,1.9044,0;2.5995,1.4976,0;1.7379,3.0001,0;1.7259,-4.7642,0;4.3838,1.5847,0;1.7328,-.0038,0;-1.735,2.0001,0;.4276,-3.5154,0;3.0279,-3.5192,0;.4286,-2.0108,0;3.0311,-2.0146,0;0,-.5,0;-1.3001,.2469,0;5.549,2.2763,0;-4.6786,1.21,0;4.5087,4.3144,0;5.4211,3.905,0;5.1696,4.5659,0;-4.2111,2.7777,0;-3.2332,2.9868,0;-3.8267,3.3712,0;2.5981,.9976,0;

Duplicates DB07359

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07359.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07359.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07359.sdf

Formula	C₁₉H₁₅FN₆OS₃
MW	458.55
InChIKey	SJTQKYKXCYVFHX-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.7418
PSA	164.43
MR	115.019
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.00159
PM7_Total_Energy_ev	-4942.29859
PM7_Electronic_Energy_ev	-40892.44624
PM7_Dipole_Debye	7.25961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-1.347
PM7_COSMO_Area_square_ang	404.72
PM7_COSMO_Volue_cubic_ang	495.23
PM7_Electron_Affinity_ev	1.347
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	7.268
PM7_Global_Hardness_ev	3.634
PM7_Global_Softness_ev	0.275178866263071
PM7_Chemical_Potential_ev	-4.981
PM7_Electronigativity_ev	4.981
PM7_Back_Donation_Energy_ev	-0.9085
PM7_Electrophilicity_ev	3.413643505778756
OPENEYE_Name	3-(4-fluorophenyl)sulfanyl-~{N}-(4-methylthiazol-2-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
SMILES	c1cc(ccc1F)Sc2ccc(nc2C(=O)Nc3nc(cs3)C)Sc4nncn4C
Canonical_SMILES	Fc1ccc(cc1)Sc1ccc(nc1C(=O)Nc1scc(n1)C)Sc1nncn1C
InChI	1/C19H15FN6OS3/c1-11-9-28-18(22-11)24-17(27)16-14(29-13-5-3-12(20)4-6-13)7-8-15(23-16)30-19-25-21-10-26(19)2/h3-10H,1-2H3,(H,22,24,27)/f/h24H
InChI_3D	1S/C19H15FN6OS3/c1-11-9-28-18(22-11)24-17(27)16-14(29-13-5-3-12(20)4-6-13)7-8-15(23-16)30-19-25-21-10-26(19)2/h3-10H,1-2H3,(H,22,24,27)
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,13,9,10,11,14,12,17,16,15,27,20,22,21,25,23,24,26,28,29,30/E:(3,4)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNNOFSSSHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;s5;d11;d7;s6;;;s12;s13;;d8;s12d14;s13d16;d15s20;s8s15s19;s16s17;d17;s9;s7s16;s10s11;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s25;/rC:.8606,-3.2654,0;2.5956,-3.2679,0;.862,-2.2602,0;2.597,-2.2627,0;;-.8675,.4975,0;5.0518,2.3292,0;-4.1812,1.1584,0;1.7273,-3.7642,0;1.7303,-1.7538,0;.8675,.4975,0;.8675,1.5027,0;4.5555,3.1974,0;-.8675,1.5027,0;-2.5995,1.4976,0;3.467,1.995,0;1.735,2.0001,0;4.9649,4.1097,0;-3.7221,2.8823,0;-3.6803,.2911,0;0,2.0104,0;3.5756,2.9908,0;-2.6982,.5021,0;-3.513,1.9044,0;2.5995,1.4976,0;1.7379,3.0001,0;1.7259,-4.7642,0;4.3838,1.5847,0;1.7328,-.0038,0;-1.735,2.0001,0;.4276,-3.5154,0;3.0279,-3.5192,0;.4286,-2.0108,0;3.0311,-2.0146,0;0,-.5,0;-1.3001,.2469,0;5.549,2.2763,0;-4.6786,1.21,0;4.5087,4.3144,0;5.4211,3.905,0;5.1696,4.5659,0;-4.2111,2.7777,0;-3.2332,2.9868,0;-3.8267,3.3712,0;2.5981,.9976,0;
Duplicates	DB07359
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07359.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07359.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07359.sdf