CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3436_p7 (1257)

Formula C₇H₁₆N₃O₂S₂

MW 238.34

InChIKey IRUJZVNXZWPBMU-OZTDKAANNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP 0.5239

PSA 141.22

MR 61.6915

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.31373

PM7_Total_Energy_ev -2572.51873

PM7_Electronic_Energy_ev -15145.27198

PM7_Dipole_Debye 8.06261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.476

PM7_LUMO_Energy_ev -4.767

PM7_COSMO_Area_square_ang 260.49

PM7_COSMO_Volue_cubic_ang 280.15

PM7_Electron_Affinity_ev 4.767

PM7_Ionization_Energy_ev 12.476

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -8.6215

PM7_Electronigativity_ev 8.6215

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 9.642010928784538

OPENEYE_Name [2-carbamoylsulfanyl-1-(carbamoylsulfanylmethyl)ethyl]-dimethyl-ammonium

SMILES C(=O)(N)SCC(CSC(=O)N)[NH+](C)C

Canonical_SMILES NC(=O)SCC([NH+](C)C)CSC(=O)N

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)/p+1/fC7H16N3O2S2/h10H,8-9H2/q+1

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)/p+1

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:30nCCCCCCCNNN+OOSSHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s2;s3s4s7;d1;d2;s1s5;s2s6;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;/rC:;-4,2.7321,0;-.5,2.866,0;-1.5,3.866,0;-1.5,.866,0;-2.5,1.866,0;-1.5,1.866,0;-.5,-.866,0;-3.5,3.5981,0;-1.5,2.866,0;1,0,0;-5,2.7321,0;-.5,.866,0;-3.5,1.866,0;-.5,2.366,0;0,2.866,0;-.5,3.366,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-1.5,.366,0;-2,.866,0;-2.5,2.366,0;-2.5,1.366,0;-1,1.866,0;-.25,-1.299,0;-1,-.866,0;-3.75,4.0311,0;-3,3.5981,0;-2,2.866,0;

Duplicates ChEBI3436_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3436_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3436_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3436_p7.sdf

Formula	C₇H₁₆N₃O₂S₂
MW	238.34
InChIKey	IRUJZVNXZWPBMU-OZTDKAANNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	0.5239
PSA	141.22
MR	61.6915
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.31373
PM7_Total_Energy_ev	-2572.51873
PM7_Electronic_Energy_ev	-15145.27198
PM7_Dipole_Debye	8.06261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.476
PM7_LUMO_Energy_ev	-4.767
PM7_COSMO_Area_square_ang	260.49
PM7_COSMO_Volue_cubic_ang	280.15
PM7_Electron_Affinity_ev	4.767
PM7_Ionization_Energy_ev	12.476
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-8.6215
PM7_Electronigativity_ev	8.6215
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	9.642010928784538
OPENEYE_Name	[2-carbamoylsulfanyl-1-(carbamoylsulfanylmethyl)ethyl]-dimethyl-ammonium
SMILES	C(=O)(N)SCC(CSC(=O)N)[NH+](C)C
Canonical_SMILES	NC(=O)SCC([NH+](C)C)CSC(=O)N
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)/p+1/fC7H16N3O2S2/h10H,8-9H2/q+1
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)/p+1
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:30nCCCCCCCNNN+OOSSHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s2;s3s4s7;d1;d2;s1s5;s2s6;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;/rC:;-4,2.7321,0;-.5,2.866,0;-1.5,3.866,0;-1.5,.866,0;-2.5,1.866,0;-1.5,1.866,0;-.5,-.866,0;-3.5,3.5981,0;-1.5,2.866,0;1,0,0;-5,2.7321,0;-.5,.866,0;-3.5,1.866,0;-.5,2.366,0;0,2.866,0;-.5,3.366,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-1.5,.366,0;-2,.866,0;-2.5,2.366,0;-2.5,1.366,0;-1,1.866,0;-.25,-1.299,0;-1,-.866,0;-3.75,4.0311,0;-3,3.5981,0;-2,2.866,0;
Duplicates	ChEBI3436_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3436_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3436_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3436_p7.sdf