CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02915 (3192)

Formula C₁₆H₁₃F₃N₄S

MW 350.37

InChIKey MEZFDQUDLQCVNX-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 5.0523

PSA 78.94

MR 87.6177

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.34089

PM7_Total_Energy_ev -4459.31498

PM7_Electronic_Energy_ev -28900.91209

PM7_Dipole_Debye 4.76757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.107

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 345.65

PM7_COSMO_Volue_cubic_ang 378.1

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 9.107

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -5.1725

PM7_Electronigativity_ev 5.1725

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 3.4000198563985258

OPENEYE_Name 4-(2,4-dimethylthiazol-5-yl)-~{N}-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

SMILES c1cc(ccc1C(F)(F)F)Nc2nccc(n2)c3c(nc(s3)C)C

Canonical_SMILES Cc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)C(F)(F)F)C

InChI 1/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)/f/h22H

InChI_3D 1S/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,11,12,7,8,9,10,13,16,21,22,23,17,19,20,18,24/E:(3,4)(5,6)(17,18,19)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNFFFSHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s9;d10;;;s11;s12;s7;s6d13;d9s13;s11d12;s8s13;s16;s16;s16;s10s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s20;/rC:4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;;0,1.0051,0;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,-2.2476,0;.0566,-2.8329,0;1.3673,-3.7881,0;1.7348,1.0051,0;-.894,-2.5223,0;1.9537,-4.5981,0;6.0696,-.5126,0;.8674,1.5126,0;1.7348,0,0;.3657,-3.7854,0;2.6023,1.5026,0;6.5721,.3519,0;5.5671,-1.3772,0;6.9341,-1.0151,0;1.6784,-2.8331,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4327,-.2506,0;-.4337,1.2538,0;-1.0493,-2.9976,0;-.7386,-2.047,0;-1.3692,-2.367,0;1.5487,-4.8913,0;2.3587,-4.3049,0;2.2469,-5.0032,0;2.6037,2.0026,0;

Duplicates DB02915

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02915.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02915.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02915.sdf

Formula	C₁₆H₁₃F₃N₄S
MW	350.37
InChIKey	MEZFDQUDLQCVNX-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	5.0523
PSA	78.94
MR	87.6177
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.34089
PM7_Total_Energy_ev	-4459.31498
PM7_Electronic_Energy_ev	-28900.91209
PM7_Dipole_Debye	4.76757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.107
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	345.65
PM7_COSMO_Volue_cubic_ang	378.1
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	9.107
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-5.1725
PM7_Electronigativity_ev	5.1725
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	3.4000198563985258
OPENEYE_Name	4-(2,4-dimethylthiazol-5-yl)-~{N}-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILES	c1cc(ccc1C(F)(F)F)Nc2nccc(n2)c3c(nc(s3)C)C
Canonical_SMILES	Cc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)C(F)(F)F)C
InChI	1/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)/f/h22H
InChI_3D	1S/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,11,12,7,8,9,10,13,16,21,22,23,17,19,20,18,24/E:(3,4)(5,6)(17,18,19)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNFFFSHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s9;d10;;;s11;s12;s7;s6d13;d9s13;s11d12;s8s13;s16;s16;s16;s10s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s20;/rC:4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;;0,1.0051,0;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,-2.2476,0;.0566,-2.8329,0;1.3673,-3.7881,0;1.7348,1.0051,0;-.894,-2.5223,0;1.9537,-4.5981,0;6.0696,-.5126,0;.8674,1.5126,0;1.7348,0,0;.3657,-3.7854,0;2.6023,1.5026,0;6.5721,.3519,0;5.5671,-1.3772,0;6.9341,-1.0151,0;1.6784,-2.8331,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4327,-.2506,0;-.4337,1.2538,0;-1.0493,-2.9976,0;-.7386,-2.047,0;-1.3692,-2.367,0;1.5487,-4.8913,0;2.3587,-4.3049,0;2.2469,-5.0032,0;2.6037,2.0026,0;
Duplicates	DB02915
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02915.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02915.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02915.sdf