CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07360 (6795)

Formula C₁₉H₁₅F₃N₆OS₂

MW 464.49

InChIKey JJHXPDTVQKWKHA-FCBXKJEANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 5.6842

PSA 148.31

MR 115.41

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.28147

PM7_Total_Energy_ev -5698.67099

PM7_Electronic_Energy_ev -40547.49308

PM7_Dipole_Debye 4.41203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -1.553

PM7_COSMO_Area_square_ang 435.28

PM7_COSMO_Volue_cubic_ang 488.37

PM7_Electron_Affinity_ev 1.553

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 7.143

PM7_Global_Hardness_ev 3.5715

PM7_Global_Softness_ev 0.2799944001119978

PM7_Chemical_Potential_ev -5.1245

PM7_Electronigativity_ev 5.1245

PM7_Back_Donation_Energy_ev -0.892875

PM7_Electrophilicity_ev 3.6763965070698585

OPENEYE_Name 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

SMILES c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3)C(F)(F)F

Canonical_SMILES O=C(Nc1ncc(s1)CCNc1ncnc2c1scc2)Nc1cccc(c1)C(F)(F)F

InChI 1/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)/f/h23,27-28H

InChI_3D 1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)

AuxInfo 1/1/N:1,2,3,17,4,18,7,5,6,8,9,11,13,10,12,14,16,15,19,27,28,29,24,20,21,22,23,25,26,30,31/E:(20,21,22)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNNOFFFSSHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;;s2d5;s4;d3s5;d10;d6;s12;;;s13;s17;s9;s6d15;d8s10;s8d14;s11s16;s14s18;s15s16;d16;s19;s19;s19;s7s12;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s23;s24;s25;/rC:-7.5298,1.293,0;-6.941,.4846,0;-7.1193,2.2106,0;2.6938,-.3125,0;-5.5356,1.5021,0;-1.8316,5.0087,0;3.2858,.5023,0;;-5.946,.5846,0;1.736,-.0012,0;-6.1202,2.3198,0;1.736,1.0058,0;-1.7301,4.0138,0;.868,1.5138,0;-3.3142,4.3511,0;-4.7172,3.3355,0;-.864,3.5138,0;.002,3.0138,0;-5.3608,-.2263,0;-2.811,5.2172,0;.868,-.4978,0;0,1.0058,0;-5.7119,3.2327,0;.868,2.5138,0;-4.3089,4.2483,0;-4.1308,2.5255,0;-4.5499,.3589,0;-6.1716,-.8115,0;-4.7755,-1.0372,0;2.6938,1.3169,0;-2.6426,3.6042,0;-8.027,1.2408,0;-7.1452,.0282,0;-7.4137,2.6147,0;2.8483,-.788,0;-5.0381,1.5521,0;-1.4594,5.3426,0;3.7858,.5023,0;-.4327,-.2506,0;-.614,3.9468,0;-1.114,3.0808,0;.252,3.4468,0;-.248,2.5808,0;-6.0051,3.6377,0;1.301,2.7638,0;-4.6021,4.6533,0;

Duplicates DB07360

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07360.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07360.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07360.sdf

Formula	C₁₉H₁₅F₃N₆OS₂
MW	464.49
InChIKey	JJHXPDTVQKWKHA-FCBXKJEANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	5.6842
PSA	148.31
MR	115.41
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.28147
PM7_Total_Energy_ev	-5698.67099
PM7_Electronic_Energy_ev	-40547.49308
PM7_Dipole_Debye	4.41203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-1.553
PM7_COSMO_Area_square_ang	435.28
PM7_COSMO_Volue_cubic_ang	488.37
PM7_Electron_Affinity_ev	1.553
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	7.143
PM7_Global_Hardness_ev	3.5715
PM7_Global_Softness_ev	0.2799944001119978
PM7_Chemical_Potential_ev	-5.1245
PM7_Electronigativity_ev	5.1245
PM7_Back_Donation_Energy_ev	-0.892875
PM7_Electrophilicity_ev	3.6763965070698585
OPENEYE_Name	1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES	c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3)C(F)(F)F
Canonical_SMILES	O=C(Nc1ncc(s1)CCNc1ncnc2c1scc2)Nc1cccc(c1)C(F)(F)F
InChI	1/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)/f/h23,27-28H
InChI_3D	1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)
AuxInfo	1/1/N:1,2,3,17,4,18,7,5,6,8,9,11,13,10,12,14,16,15,19,27,28,29,24,20,21,22,23,25,26,30,31/E:(20,21,22)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNNOFFFSSHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;;s2d5;s4;d3s5;d10;d6;s12;;;s13;s17;s9;s6d15;d8s10;s8d14;s11s16;s14s18;s15s16;d16;s19;s19;s19;s7s12;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s23;s24;s25;/rC:-7.5298,1.293,0;-6.941,.4846,0;-7.1193,2.2106,0;2.6938,-.3125,0;-5.5356,1.5021,0;-1.8316,5.0087,0;3.2858,.5023,0;;-5.946,.5846,0;1.736,-.0012,0;-6.1202,2.3198,0;1.736,1.0058,0;-1.7301,4.0138,0;.868,1.5138,0;-3.3142,4.3511,0;-4.7172,3.3355,0;-.864,3.5138,0;.002,3.0138,0;-5.3608,-.2263,0;-2.811,5.2172,0;.868,-.4978,0;0,1.0058,0;-5.7119,3.2327,0;.868,2.5138,0;-4.3089,4.2483,0;-4.1308,2.5255,0;-4.5499,.3589,0;-6.1716,-.8115,0;-4.7755,-1.0372,0;2.6938,1.3169,0;-2.6426,3.6042,0;-8.027,1.2408,0;-7.1452,.0282,0;-7.4137,2.6147,0;2.8483,-.788,0;-5.0381,1.5521,0;-1.4594,5.3426,0;3.7858,.5023,0;-.4327,-.2506,0;-.614,3.9468,0;-1.114,3.0808,0;.252,3.4468,0;-.248,2.5808,0;-6.0051,3.6377,0;1.301,2.7638,0;-4.6021,4.6533,0;
Duplicates	DB07360
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07360.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07360.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07360.sdf