CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02141_s0_p0 (2402)

Formula C₁₂H₁₈N₄S₂

MW 282.42

InChIKey FZWGDUUJDZCYJR-VXBDPSAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 3.625

PSA 150.34

MR 83.3802

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.53752

PM7_Total_Energy_ev -2814.71718

PM7_Electronic_Energy_ev -18058.91808

PM7_Dipole_Debye 0.04016

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 325.21

PM7_COSMO_Volue_cubic_ang 346.33

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 8.447

PM7_Global_Hardness_ev 4.2235

PM7_Global_Softness_ev 0.23677045104770925

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -1.055875

PM7_Electrophilicity_ev 2.5857230081685807

OPENEYE_Name 2-[2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl]isothiourea

SMILES c1cc(ccc1CCSC(=N)N)CCSC(=N)N

Canonical_SMILES NC(=N)SCCc1ccc(cc1)CCSC(=N)N

InChI 1/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)/f/h13,15H,14,16H2

InChI_3D 1S/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)

AuxInfo 1/1/N:1,2,3,4,9,10,11,12,5,6,7,8,13,15,14,16,17,18/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)/gE:(1,2)/F:m/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,18)/rA:36nCCCCCCCCCCCCNNNNSSHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s5;s6;s9;s10;w7;w8;s7;s8;s7s11;s8s12;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;-.866,5.5104,0;0,-1,0;0,3.0104,0;0,-2,0;0,4.0104,0;1.7321,-3,0;-1.7321,5.0104,0;.866,-4.5,0;-.866,6.5104,0;0,-3,0;0,5.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.5,-2,0;-.5,-2,0;-.5,4.0104,0;.5,4.0104,0;1.7321,-2.5,0;-1.7321,4.5104,0;1.299,-4.75,0;.433,-4.75,0;-1.299,6.7604,0;-.433,6.7604,0;

Duplicates DB02141_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02141_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02141_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02141_s0_p0.sdf

Formula	C₁₂H₁₈N₄S₂
MW	282.42
InChIKey	FZWGDUUJDZCYJR-VXBDPSAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	3.625
PSA	150.34
MR	83.3802
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.53752
PM7_Total_Energy_ev	-2814.71718
PM7_Electronic_Energy_ev	-18058.91808
PM7_Dipole_Debye	0.04016
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	325.21
PM7_COSMO_Volue_cubic_ang	346.33
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	8.447
PM7_Global_Hardness_ev	4.2235
PM7_Global_Softness_ev	0.23677045104770925
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-1.055875
PM7_Electrophilicity_ev	2.5857230081685807
OPENEYE_Name	2-[2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl]isothiourea
SMILES	c1cc(ccc1CCSC(=N)N)CCSC(=N)N
Canonical_SMILES	NC(=N)SCCc1ccc(cc1)CCSC(=N)N
InChI	1/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)/f/h13,15H,14,16H2
InChI_3D	1S/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)
AuxInfo	1/1/N:1,2,3,4,9,10,11,12,5,6,7,8,13,15,14,16,17,18/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)/gE:(1,2)/F:m/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,18)/rA:36nCCCCCCCCCCCCNNNNSSHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s5;s6;s9;s10;w7;w8;s7;s8;s7s11;s8s12;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;-.866,5.5104,0;0,-1,0;0,3.0104,0;0,-2,0;0,4.0104,0;1.7321,-3,0;-1.7321,5.0104,0;.866,-4.5,0;-.866,6.5104,0;0,-3,0;0,5.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.5,-2,0;-.5,-2,0;-.5,4.0104,0;.5,4.0104,0;1.7321,-2.5,0;-1.7321,4.5104,0;1.299,-4.75,0;.433,-4.75,0;-1.299,6.7604,0;-.433,6.7604,0;
Duplicates	DB02141_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02141_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02141_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02141_s0_p0.sdf