CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194494 (107698)

Formula C₄H₁₁N₃O₃S

MW 181.21

InChIKey YVCMAXHLIMPBOB-DODMFIEYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.59

logP 1.2333

PSA 126.82

MR 41.9403

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.66258

PM7_Total_Energy_ev -2260.46974

PM7_Electronic_Energy_ev -11785.63064

PM7_Dipole_Debye 15.1201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.395

PM7_LUMO_Energy_ev -0.495

PM7_COSMO_Area_square_ang 184.22

PM7_COSMO_Volue_cubic_ang 189.16

PM7_Electron_Affinity_ev 0.495

PM7_Ionization_Energy_ev 9.395

PM7_Energy_Gap_ev 8.9

PM7_Global_Hardness_ev 4.45

PM7_Global_Softness_ev 0.2247191011235955

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -1.1125

PM7_Electrophilicity_ev 2.7475308988764047

OPENEYE_Name 3-[[amino(azaniumylidene)methyl]amino]propane-1-sulfonate

SMILES C(=[NH2+])(N)NCCCS(=O)(=O)[O-]

Canonical_SMILES NC(=[NH2])NCCCS(=O)(=O)O

InChI 1/C4H11N3O3S/c5-4(6)7-2-1-3-11(8,9)10/h1-3H2,(H4,5,6,7)(H,8,9,10)/f/h7H,5-6H2

InChI_3D 1S/C4H12N3O3S/c5-4(6)7-2-1-3-11(8,9)10/h7H,1-3,5-6H2,(H,8,9,10)

AuxInfo 1/1/N:2,3,4,1,5,7,6,8,9,10,11/E:(5,6)(8,9,10)/F:m/E:m/CRV:11.6/rA:22nCCCCNNN+O-OOSHHHHHHHHHHH/rB:;s2;s2;s1;s1s3;d1;;;;s4s8d9d10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;.5,2.5981,0;0,1.7321,0;1,3.4641,0;-.5,-.866,0;-.5,.866,0;1,0,0;2,5.1962,0;.634,4.8301,0;2.366,3.8301,0;1.5,4.3301,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;1.25,.433,0;1.25,-.433,0;

Duplicates ChEBI194494

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194494.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194494.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194494.sdf

Formula	C₄H₁₁N₃O₃S
MW	181.21
InChIKey	YVCMAXHLIMPBOB-DODMFIEYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.59
logP	1.2333
PSA	126.82
MR	41.9403
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.66258
PM7_Total_Energy_ev	-2260.46974
PM7_Electronic_Energy_ev	-11785.63064
PM7_Dipole_Debye	15.1201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.395
PM7_LUMO_Energy_ev	-0.495
PM7_COSMO_Area_square_ang	184.22
PM7_COSMO_Volue_cubic_ang	189.16
PM7_Electron_Affinity_ev	0.495
PM7_Ionization_Energy_ev	9.395
PM7_Energy_Gap_ev	8.9
PM7_Global_Hardness_ev	4.45
PM7_Global_Softness_ev	0.2247191011235955
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-1.1125
PM7_Electrophilicity_ev	2.7475308988764047
OPENEYE_Name	3-[[amino(azaniumylidene)methyl]amino]propane-1-sulfonate
SMILES	C(=[NH2+])(N)NCCCS(=O)(=O)[O-]
Canonical_SMILES	NC(=[NH2])NCCCS(=O)(=O)O
InChI	1/C4H11N3O3S/c5-4(6)7-2-1-3-11(8,9)10/h1-3H2,(H4,5,6,7)(H,8,9,10)/f/h7H,5-6H2
InChI_3D	1S/C4H12N3O3S/c5-4(6)7-2-1-3-11(8,9)10/h7H,1-3,5-6H2,(H,8,9,10)
AuxInfo	1/1/N:2,3,4,1,5,7,6,8,9,10,11/E:(5,6)(8,9,10)/F:m/E:m/CRV:11.6/rA:22nCCCCNNN+O-OOSHHHHHHHHHHH/rB:;s2;s2;s1;s1s3;d1;;;;s4s8d9d10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;.5,2.5981,0;0,1.7321,0;1,3.4641,0;-.5,-.866,0;-.5,.866,0;1,0,0;2,5.1962,0;.634,4.8301,0;2.366,3.8301,0;1.5,4.3301,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;1.25,.433,0;1.25,-.433,0;
Duplicates	ChEBI194494
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194494.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194494.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194494.sdf