CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35050_s0_p0 (11453)

Formula C₄H₆N₂O₂S

MW 146.16

InChIKey QEYNZJBVNYDZKZ-BDULHOECNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.04

logP 1.0114

PSA 112.47

MR 36.5289

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.88628

PM7_Total_Energy_ev -1711.18863

PM7_Electronic_Energy_ev -6985.77195

PM7_Dipole_Debye 2.54324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.382

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 168.64

PM7_COSMO_Volue_cubic_ang 161.43

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 9.382

PM7_Energy_Gap_ev 8.32

PM7_Global_Hardness_ev 4.16

PM7_Global_Softness_ev 0.2403846153846154

PM7_Chemical_Potential_ev -5.222

PM7_Electronigativity_ev 5.222

PM7_Back_Donation_Energy_ev -1.04

PM7_Electrophilicity_ev 3.277558173076923

OPENEYE_Name (~{Z})-3-carbamimidoylsulfanylprop-2-enoic acid

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

Canonical_SMILES NC(=N)S/C=CC(=O)O

InChI 1/C4H6N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H,(H3,5,6)(H,7,8)/f/h5,7H,6H2

InChI_3D 1S/C4H6N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H,(H3,5,6)(H,7,8)/b2-1-

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(5,6)(7,8)/F:1,2,3,4,5,6,8,7,9/rA:15nCCCCNNOOSHHHHHH/rB:w1;s1;;w4;s4;d3;s3;s2s4;s1;s2;s5;s6;s6;s8;/rC:;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;-1.5,-2.5981,0;0,-3.4641,0;-1.5,.866,0;0,1.7321,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-1.75,-3.0311,0;.5,-3.4641,0;-.25,-3.8971,0;-.25,2.1651,0;

Duplicates ChEBI35050_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35050_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35050_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35050_s0_p0.sdf

Formula	C₄H₆N₂O₂S
MW	146.16
InChIKey	QEYNZJBVNYDZKZ-BDULHOECNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.04
logP	1.0114
PSA	112.47
MR	36.5289
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.88628
PM7_Total_Energy_ev	-1711.18863
PM7_Electronic_Energy_ev	-6985.77195
PM7_Dipole_Debye	2.54324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.382
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	168.64
PM7_COSMO_Volue_cubic_ang	161.43
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	9.382
PM7_Energy_Gap_ev	8.32
PM7_Global_Hardness_ev	4.16
PM7_Global_Softness_ev	0.2403846153846154
PM7_Chemical_Potential_ev	-5.222
PM7_Electronigativity_ev	5.222
PM7_Back_Donation_Energy_ev	-1.04
PM7_Electrophilicity_ev	3.277558173076923
OPENEYE_Name	(~{Z})-3-carbamimidoylsulfanylprop-2-enoic acid
SMILES	C(=CSC(=N)N)C(=O)O
Canonical_SMILES	NC(=N)S/C=CC(=O)O
InChI	1/C4H6N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H,(H3,5,6)(H,7,8)/f/h5,7H,6H2
InChI_3D	1S/C4H6N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H,(H3,5,6)(H,7,8)/b2-1-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(5,6)(7,8)/F:1,2,3,4,5,6,8,7,9/rA:15nCCCCNNOOSHHHHHH/rB:w1;s1;;w4;s4;d3;s3;s2s4;s1;s2;s5;s6;s6;s8;/rC:;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;-1.5,-2.5981,0;0,-3.4641,0;-1.5,.866,0;0,1.7321,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-1.75,-3.0311,0;.5,-3.4641,0;-.25,-3.8971,0;-.25,2.1651,0;
Duplicates	ChEBI35050_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35050_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35050_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35050_s0_p0.sdf