CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08028_p0_t0 (7552)

Formula C₁₃H₁₄ClN₃S

MW 279.79

InChIKey ZVZPCRKQNRRBOQ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 3.077

PSA 62.05

MR 87.6757

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.67246

PM7_Total_Energy_ev -2786.09449

PM7_Electronic_Energy_ev -17737.59788

PM7_Dipole_Debye 2.52595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -1.032

PM7_COSMO_Area_square_ang 304.91

PM7_COSMO_Volue_cubic_ang 324.1

PM7_Electron_Affinity_ev 1.032

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 3.123657504474559

OPENEYE_Name (~{Z})-~{N}-but-3-enyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

SMILES c1cc(ccc1C2=NNC(=NCCC=C)SC2)Cl

Canonical_SMILES C=CCC/N=C1/NN=C(CS1)c1ccc(cc1)Cl

InChI 1/C13H14ClN3S/c1-2-3-8-15-13-17-16-12(9-18-13)10-4-6-11(14)7-5-10/h2,4-7H,1,3,8-9H2,(H,15,17)/f/h17H

InChI_3D 1S/C13H14ClN3S/c1-2-3-8-15-13-17-16-12(9-18-13)10-4-6-11(14)7-5-10/h2,4-7H,1,3,8-9H2,(H,15,17)

AuxInfo 1/1/N:9,10,12,1,2,3,4,13,11,5,6,7,8,18,15,14,16,17/E:(4,5)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNNSClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;d9;s7;s10;s12;d7;w8s13;s8s14;s8s11;s6;s1;s2;s3;s4;s9;s9;s10;s11;s11;s12;s12;s13;s13;s16;/rC:-.8609,-1.5013,0;-1.7306,0,0;-1.7307,-2.0051,0;-2.6004,-.5038,0;-.8653,-.5013,0;-2.6049,-1.509,0;;1.735,1.0052,0;3.4788,5.0001,0;2.6113,4.5026,0;0,1.0052,0;2.6084,3.5026,0;2.6054,2.5026,0;.8675,-.4975,0;2.6025,1.5026,0;1.735,0,0;.8675,1.5129,0;-3.4702,-2.0102,0;-.4272,-1.75,0;-1.7306,.5,0;-1.7285,-2.5051,0;-3.0331,-.2532,0;3.4803,5.5001,0;3.9111,4.7488,0;2.1791,4.7539,0;-.4922,.9174,0;-.1729,1.4744,0;3.1084,3.5012,0;2.1084,3.5041,0;3.1054,2.5012,0;2.1054,2.5041,0;2.1676,-.2506,0;

Duplicates DB08028_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08028_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08028_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08028_p0_t0.sdf

Formula	C₁₃H₁₄ClN₃S
MW	279.79
InChIKey	ZVZPCRKQNRRBOQ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	3.077
PSA	62.05
MR	87.6757
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.67246
PM7_Total_Energy_ev	-2786.09449
PM7_Electronic_Energy_ev	-17737.59788
PM7_Dipole_Debye	2.52595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-1.032
PM7_COSMO_Area_square_ang	304.91
PM7_COSMO_Volue_cubic_ang	324.1
PM7_Electron_Affinity_ev	1.032
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	3.123657504474559
OPENEYE_Name	(~{Z})-~{N}-but-3-enyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILES	c1cc(ccc1C2=NNC(=NCCC=C)SC2)Cl
Canonical_SMILES	C=CCC/N=C1/NN=C(CS1)c1ccc(cc1)Cl
InChI	1/C13H14ClN3S/c1-2-3-8-15-13-17-16-12(9-18-13)10-4-6-11(14)7-5-10/h2,4-7H,1,3,8-9H2,(H,15,17)/f/h17H
InChI_3D	1S/C13H14ClN3S/c1-2-3-8-15-13-17-16-12(9-18-13)10-4-6-11(14)7-5-10/h2,4-7H,1,3,8-9H2,(H,15,17)
AuxInfo	1/1/N:9,10,12,1,2,3,4,13,11,5,6,7,8,18,15,14,16,17/E:(4,5)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNNSClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;d9;s7;s10;s12;d7;w8s13;s8s14;s8s11;s6;s1;s2;s3;s4;s9;s9;s10;s11;s11;s12;s12;s13;s13;s16;/rC:-.8609,-1.5013,0;-1.7306,0,0;-1.7307,-2.0051,0;-2.6004,-.5038,0;-.8653,-.5013,0;-2.6049,-1.509,0;;1.735,1.0052,0;3.4788,5.0001,0;2.6113,4.5026,0;0,1.0052,0;2.6084,3.5026,0;2.6054,2.5026,0;.8675,-.4975,0;2.6025,1.5026,0;1.735,0,0;.8675,1.5129,0;-3.4702,-2.0102,0;-.4272,-1.75,0;-1.7306,.5,0;-1.7285,-2.5051,0;-3.0331,-.2532,0;3.4803,5.5001,0;3.9111,4.7488,0;2.1791,4.7539,0;-.4922,.9174,0;-.1729,1.4744,0;3.1084,3.5012,0;2.1084,3.5041,0;3.1054,2.5012,0;2.1054,2.5041,0;2.1676,-.2506,0;
Duplicates	DB08028_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08028_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08028_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08028_p0_t0.sdf