CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03910_s0_p0 (4205)

Formula C₁₂H₁₈N₄S₂

MW 282.42

InChIKey YEUSLPIIQGZHQB-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 59.39269

PM7_Total_Energy_ev -2814.71704

PM7_Electronic_Energy_ev -18281.92498

PM7_Dipole_Debye 2.61885

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.895

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 325.05

PM7_COSMO_Volue_cubic_ang 346.74

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 8.895

PM7_Energy_Gap_ev 8.446

PM7_Global_Hardness_ev 4.223

PM7_Global_Softness_ev 0.23679848448969926

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -1.05575

PM7_Electrophilicity_ev 2.5843694056358038

OPENEYE_Name 2-[2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl]isothiourea

SMILES c1cc(cc(c1)CCSC(=N)N)CCSC(=N)N

Canonical_SMILES NC(=N)SCCc1cccc(c1)CCSC(=N)N

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

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

AuxInfo 1/1/N:1,2,3,9,10,11,12,4,5,6,7,8,13,15,14,16,17,18/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14,15,16)(17,18)/gE:(1,2)/F:m/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,15)(14,16)(17,18)/rA:36nCCCCCCCCCCCCNNNNSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;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;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3301,-.5075,0;-.866,5.5104,0;1.7328,-.0038,0;0,3.0104,0;2.5981,-.505,0;0,4.0104,0;4.3316,.4925,0;-1.7321,5.0104,0;5.1954,-1.0088,0;-.866,6.5104,0;3.4634,-1.0063,0;0,5.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;-.5,3.0104,0;.5,3.0104,0;2.8487,-.0724,0;2.3475,-.9377,0;-.5,4.0104,0;.5,4.0104,0;3.8989,.7431,0;-1.7321,4.5104,0;5.6288,-.7594,0;5.1947,-1.5088,0;-1.299,6.7604,0;-.433,6.7604,0;

Duplicates DB03910_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03910_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03910_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03910_s0_p0.sdf

Formula	C₁₂H₁₈N₄S₂
MW	282.42
InChIKey	YEUSLPIIQGZHQB-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	59.39269
PM7_Total_Energy_ev	-2814.71704
PM7_Electronic_Energy_ev	-18281.92498
PM7_Dipole_Debye	2.61885
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.895
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	325.05
PM7_COSMO_Volue_cubic_ang	346.74
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	8.895
PM7_Energy_Gap_ev	8.446
PM7_Global_Hardness_ev	4.223
PM7_Global_Softness_ev	0.23679848448969926
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-1.05575
PM7_Electrophilicity_ev	2.5843694056358038
OPENEYE_Name	2-[2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl]isothiourea
SMILES	c1cc(cc(c1)CCSC(=N)N)CCSC(=N)N
Canonical_SMILES	NC(=N)SCCc1cccc(c1)CCSC(=N)N
InChI	1/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16)/f/h13,15H,14,16H2
InChI_3D	1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16)
AuxInfo	1/1/N:1,2,3,9,10,11,12,4,5,6,7,8,13,15,14,16,17,18/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14,15,16)(17,18)/gE:(1,2)/F:m/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,15)(14,16)(17,18)/rA:36nCCCCCCCCCCCCNNNNSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;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;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3301,-.5075,0;-.866,5.5104,0;1.7328,-.0038,0;0,3.0104,0;2.5981,-.505,0;0,4.0104,0;4.3316,.4925,0;-1.7321,5.0104,0;5.1954,-1.0088,0;-.866,6.5104,0;3.4634,-1.0063,0;0,5.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;-.5,3.0104,0;.5,3.0104,0;2.8487,-.0724,0;2.3475,-.9377,0;-.5,4.0104,0;.5,4.0104,0;3.8989,.7431,0;-1.7321,4.5104,0;5.6288,-.7594,0;5.1947,-1.5088,0;-1.299,6.7604,0;-.433,6.7604,0;
Duplicates	DB03910_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03910_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03910_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03910_s0_p0.sdf