CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13065_p0 (10829)

Formula C₁₅H₁₄F₂N₄S

MW 320.36

InChIKey MJQMRGWYPNIERM-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 3.2245

PSA 89.46

MR 86.6564

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.21062

PM7_Total_Energy_ev -3883.45577

PM7_Electronic_Energy_ev -26807.72471

PM7_Dipole_Debye 3.32319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 304.24

PM7_COSMO_Volue_cubic_ang 354.35

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -5.1075

PM7_Electronigativity_ev 5.1075

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 3.25634206091624

OPENEYE_Name (4~{S})-4-(2,4-difluoro-5-pyrimidin-5-yl-phenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

SMILES c1c(c(cc(c1C2(CCSC(=N2)N)C)F)F)c3cncnc3

Canonical_SMILES NC1=N[C@](CCS1)(C)c1cc(c2cncnc2)c(cc1F)F

InChI 1/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/f/h18H2

InChI_3D 1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1

AuxInfo 1/1/N:15,12,13,1,2,3,4,5,7,6,8,9,10,11,14,20,21,19,16,17,18,22/E:(6,7)(19,20)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCNNNNFFSHHHHHHHHHHHHHH/rB:;;;;d1;d3s4s6;s1;d2s6;s2d8;;;s12;s8s12;s14;s3d5;d4s5;d11s14;s11;s9;s10;s11s13;s1;s2;s3;s4;s5;s12;s12;s13;s13;s15;s15;s15;s19;s19;/rC:-2.3796,-.3758,0;-2.3799,-2.3809,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5143,-.8771,0;;-3.2495,-.8796,0;-1.51,-1.8771,0;-3.254,-1.8847,0;-4.4614,1.7064,0;-5.7489,.1692,0;-6.0921,1.114,0;-4.7636,-.0022,0;-5.3616,-1.6469,0;.8674,1.5126,0;1.7348,0,0;-4.1181,.7616,0;-3.8159,2.4702,0;-.6426,-2.3747,0;-4.1193,-2.3859,0;-5.4501,1.8874,0;-2.3796,.1242,0;-2.3777,-2.8809,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-5.7482,-.3308,0;-6.2412,.0822,0;-6.5248,.8634,0;-6.4148,1.4959,0;-5.8315,-1.476,0;-4.8917,-1.8177,0;-5.5324,-2.1168,0;-3.9852,2.9406,0;-3.3238,2.3816,0;

Duplicates DB13065_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13065_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13065_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13065_p0.sdf

Formula	C₁₅H₁₄F₂N₄S
MW	320.36
InChIKey	MJQMRGWYPNIERM-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	3.2245
PSA	89.46
MR	86.6564
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.21062
PM7_Total_Energy_ev	-3883.45577
PM7_Electronic_Energy_ev	-26807.72471
PM7_Dipole_Debye	3.32319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	304.24
PM7_COSMO_Volue_cubic_ang	354.35
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-5.1075
PM7_Electronigativity_ev	5.1075
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	3.25634206091624
OPENEYE_Name	(4~{S})-4-(2,4-difluoro-5-pyrimidin-5-yl-phenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILES	c1c(c(cc(c1C2(CCSC(=N2)N)C)F)F)c3cncnc3
Canonical_SMILES	NC1=N[C@](CCS1)(C)c1cc(c2cncnc2)c(cc1F)F
InChI	1/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/f/h18H2
InChI_3D	1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
AuxInfo	1/1/N:15,12,13,1,2,3,4,5,7,6,8,9,10,11,14,20,21,19,16,17,18,22/E:(6,7)(19,20)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCNNNNFFSHHHHHHHHHHHHHH/rB:;;;;d1;d3s4s6;s1;d2s6;s2d8;;;s12;s8s12;s14;s3d5;d4s5;d11s14;s11;s9;s10;s11s13;s1;s2;s3;s4;s5;s12;s12;s13;s13;s15;s15;s15;s19;s19;/rC:-2.3796,-.3758,0;-2.3799,-2.3809,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5143,-.8771,0;;-3.2495,-.8796,0;-1.51,-1.8771,0;-3.254,-1.8847,0;-4.4614,1.7064,0;-5.7489,.1692,0;-6.0921,1.114,0;-4.7636,-.0022,0;-5.3616,-1.6469,0;.8674,1.5126,0;1.7348,0,0;-4.1181,.7616,0;-3.8159,2.4702,0;-.6426,-2.3747,0;-4.1193,-2.3859,0;-5.4501,1.8874,0;-2.3796,.1242,0;-2.3777,-2.8809,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-5.7482,-.3308,0;-6.2412,.0822,0;-6.5248,.8634,0;-6.4148,1.4959,0;-5.8315,-1.476,0;-4.8917,-1.8177,0;-5.5324,-2.1168,0;-3.9852,2.9406,0;-3.3238,2.3816,0;
Duplicates	DB13065_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13065_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13065_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13065_p0.sdf