CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11156_p0 (9043)

Formula C₁₁H₁₄N₂S

MW 206.31

InChIKey YSAUAVHXTIETRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 1.8688

PSA 43.84

MR 70.153

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.44324

PM7_Total_Energy_ev -2088.03305

PM7_Electronic_Energy_ev -12652.30233

PM7_Dipole_Debye 3.67957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 244.01

PM7_COSMO_Volue_cubic_ang 253.89

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 7.55

PM7_Global_Hardness_ev 3.775

PM7_Global_Softness_ev 0.26490066225165565

PM7_Chemical_Potential_ev -4.547

PM7_Electronigativity_ev 4.547

PM7_Back_Donation_Energy_ev -0.94375

PM7_Electrophilicity_ev 2.7384382781456953

OPENEYE_Name 1-methyl-2-[(~{E})-2-(2-thienyl)vinyl]-5,6-dihydro-4~{H}-pyrimidine

SMILES c1cc(sc1)C=CC2=NCCCN2C

Canonical_SMILES CN1CCCN=C1/C=C/c1cccs1

InChI 1/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3

InChI_3D 1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/b6-5+

AuxInfo 1/0/N:11,1,8,2,6,7,9,10,3,4,5,12,13,14/rA:28nCCCCCCCCCCCNNSHHHHHHHHHHHHHH/rB:s1;d1;d2;;s4;s5w6;;s8;s8;;d5s9;s5s10s11;s3s4;s1;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:5.9218,1.8299,0;5.2485,1.0885,0;5.4233,2.6967,0;4.3343,1.4976,0;1.7348,1.0051,0;3.4668,1.0001,0;2.6023,1.5026,0;;.8674,-.4976,0;0,1.0051,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;4.4432,2.4963,0;6.4189,1.7761,0;5.351,.5991,0;5.6288,3.1525,0;3.4654,.5001,0;2.6037,2.0026,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;

Duplicates DB11156_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11156_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11156_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11156_p0.sdf

Formula	C₁₁H₁₄N₂S
MW	206.31
InChIKey	YSAUAVHXTIETRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	1.8688
PSA	43.84
MR	70.153
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.44324
PM7_Total_Energy_ev	-2088.03305
PM7_Electronic_Energy_ev	-12652.30233
PM7_Dipole_Debye	3.67957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	244.01
PM7_COSMO_Volue_cubic_ang	253.89
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	7.55
PM7_Global_Hardness_ev	3.775
PM7_Global_Softness_ev	0.26490066225165565
PM7_Chemical_Potential_ev	-4.547
PM7_Electronigativity_ev	4.547
PM7_Back_Donation_Energy_ev	-0.94375
PM7_Electrophilicity_ev	2.7384382781456953
OPENEYE_Name	1-methyl-2-[(~{E})-2-(2-thienyl)vinyl]-5,6-dihydro-4~{H}-pyrimidine
SMILES	c1cc(sc1)C=CC2=NCCCN2C
Canonical_SMILES	CN1CCCN=C1/C=C/c1cccs1
InChI	1/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3
InChI_3D	1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/b6-5+
AuxInfo	1/0/N:11,1,8,2,6,7,9,10,3,4,5,12,13,14/rA:28nCCCCCCCCCCCNNSHHHHHHHHHHHHHH/rB:s1;d1;d2;;s4;s5w6;;s8;s8;;d5s9;s5s10s11;s3s4;s1;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:5.9218,1.8299,0;5.2485,1.0885,0;5.4233,2.6967,0;4.3343,1.4976,0;1.7348,1.0051,0;3.4668,1.0001,0;2.6023,1.5026,0;;.8674,-.4976,0;0,1.0051,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;4.4432,2.4963,0;6.4189,1.7761,0;5.351,.5991,0;5.6288,3.1525,0;3.4654,.5001,0;2.6037,2.0026,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;
Duplicates	DB11156_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11156_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11156_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11156_p0.sdf