CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3436_p0 (1256)

Formula C₇H₁₅N₃O₂S₂

MW 237.33

InChIKey IRUJZVNXZWPBMU-SPRAGNMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP 1.941

PSA 140.02

MR 60.4338

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.5455

PM7_Total_Energy_ev -2565.66088

PM7_Electronic_Energy_ev -14787.55481

PM7_Dipole_Debye 2.25635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 258.48

PM7_COSMO_Volue_cubic_ang 276.57

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 8.069

PM7_Global_Hardness_ev 4.0345

PM7_Global_Softness_ev 0.24786218862312553

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -1.008625

PM7_Electrophilicity_ev 2.9774076403519643

OPENEYE_Name ~{S}-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate

SMILES C(=O)(N)SCC(CSC(=O)N)N(C)C

Canonical_SMILES CN(C(CSC(=O)N)CSC(=O)N)C

InChI 1/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)/f/h8-9H2

InChI_3D 1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,10,11,12,13,14/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/gE:(1,2)/F:m/E:m/rA:29nCCCCCCCNNNOOSSHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s2;s3s4s7;d1;d2;s1s5;s2s6;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:;-5,0,0;-1.634,2.366,0;-3.366,2.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-.5,-.866,0;-6,0,0;-2.5,1.866,0;1,0,0;-4.5,-.866,0;-.5,.866,0;-4.5,.866,0;-1.384,1.933,0;-1.884,2.799,0;-1.201,2.616,0;-3.116,2.799,0;-3.616,1.933,0;-3.799,2.616,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-2.5,.366,0;-.25,-1.299,0;-1,-.866,0;-6.25,-.433,0;-6.25,.433,0;

Duplicates ChEBI3436_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3436_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3436_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3436_p0.sdf

Formula	C₇H₁₅N₃O₂S₂
MW	237.33
InChIKey	IRUJZVNXZWPBMU-SPRAGNMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	1.941
PSA	140.02
MR	60.4338
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.5455
PM7_Total_Energy_ev	-2565.66088
PM7_Electronic_Energy_ev	-14787.55481
PM7_Dipole_Debye	2.25635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	258.48
PM7_COSMO_Volue_cubic_ang	276.57
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	8.069
PM7_Global_Hardness_ev	4.0345
PM7_Global_Softness_ev	0.24786218862312553
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-1.008625
PM7_Electrophilicity_ev	2.9774076403519643
OPENEYE_Name	~{S}-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate
SMILES	C(=O)(N)SCC(CSC(=O)N)N(C)C
Canonical_SMILES	CN(C(CSC(=O)N)CSC(=O)N)C
InChI	1/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)/f/h8-9H2
InChI_3D	1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,10,11,12,13,14/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/gE:(1,2)/F:m/E:m/rA:29nCCCCCCCNNNOOSSHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s2;s3s4s7;d1;d2;s1s5;s2s6;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:;-5,0,0;-1.634,2.366,0;-3.366,2.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-.5,-.866,0;-6,0,0;-2.5,1.866,0;1,0,0;-4.5,-.866,0;-.5,.866,0;-4.5,.866,0;-1.384,1.933,0;-1.884,2.799,0;-1.201,2.616,0;-3.116,2.799,0;-3.616,1.933,0;-3.799,2.616,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-2.5,.366,0;-.25,-1.299,0;-1,-.866,0;-6.25,-.433,0;-6.25,.433,0;
Duplicates	ChEBI3436_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3436_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3436_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3436_p0.sdf