CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7329 (3282)

Formula C₃H₆N₂OS

MW 118.15

InChIKey PROHBUGJUQHONA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 0.612

PSA 57.97

MR 33.561

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.14111

PM7_Total_Energy_ev -1291.5646

PM7_Electronic_Energy_ev -5221.15568

PM7_Dipole_Debye 2.68689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 137.81

PM7_COSMO_Volue_cubic_ang 131.13

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.357

PM7_Global_Hardness_ev 4.1785

PM7_Global_Softness_ev 0.23932033026205576

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -1.044625

PM7_Electrophilicity_ev 2.8280701507718082

OPENEYE_Name 3-nitrosothiazolidine

SMILES C1CSCN1N=O

Canonical_SMILES O=NN1CSCC1

InChI 1/C3H6N2OS/c6-4-5-1-2-7-3-5/h1-3H2

InChI_3D 1S/C3H6N2OS/c6-4-5-1-2-7-3-5/h1-3H2

AuxInfo 1/0/N:1,2,3,4,5,6,7/rA:13nCCCNNOSHHHHHH/rB:s1;;;s1s3s4;d4;s2s3;s1;s1;s2;s2;s3;s3;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.5883,-.8097,0;1.0014,0,0;2.5829,-.7063,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;

Duplicates ChEBI7329

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7329.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7329.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7329.sdf

Formula	C₃H₆N₂OS
MW	118.15
InChIKey	PROHBUGJUQHONA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	0.612
PSA	57.97
MR	33.561
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.14111
PM7_Total_Energy_ev	-1291.5646
PM7_Electronic_Energy_ev	-5221.15568
PM7_Dipole_Debye	2.68689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	137.81
PM7_COSMO_Volue_cubic_ang	131.13
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.357
PM7_Global_Hardness_ev	4.1785
PM7_Global_Softness_ev	0.23932033026205576
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-1.044625
PM7_Electrophilicity_ev	2.8280701507718082
OPENEYE_Name	3-nitrosothiazolidine
SMILES	C1CSCN1N=O
Canonical_SMILES	O=NN1CSCC1
InChI	1/C3H6N2OS/c6-4-5-1-2-7-3-5/h1-3H2
InChI_3D	1S/C3H6N2OS/c6-4-5-1-2-7-3-5/h1-3H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/rA:13nCCCNNOSHHHHHH/rB:s1;;;s1s3s4;d4;s2s3;s1;s1;s2;s2;s3;s3;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.5883,-.8097,0;1.0014,0,0;2.5829,-.7063,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;
Duplicates	ChEBI7329
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7329.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7329.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7329.sdf