CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50706_s0_t1 (14500)

Formula C₄H₉NOS

MW 119.18

InChIKey LJGHNYDTQMATAP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.5059

PSA 54.73

MR 33.671

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.59695

PM7_Total_Energy_ev -1269.11468

PM7_Electronic_Energy_ev -5311.13047

PM7_Dipole_Debye 3.40808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.507

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 153.22

PM7_COSMO_Volue_cubic_ang 153.46

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 8.507

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -4.4985

PM7_Electronigativity_ev 4.4985

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 2.524198858675315

OPENEYE_Name 1-methylsulfanyl-3-nitroso-propane

SMILES C(CCSC)N=O

Canonical_SMILES CSCCCN=O

InChI 1/C4H9NOS/c1-7-4-2-3-5-6/h2-4H2,1H3

InChI_3D 1S/C4H9NOS/c1-7-4-2-3-5-6/h2-4H2,1H3

AuxInfo 1/0/N:2,3,1,4,5,6,7/rA:16nCCCCNOSHHHHHHHHH/rB:;s1;s3;s1;d5;s2s4;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;1,-3,0;1,0,0;1,-1,0;-1,0,0;-1.5,-.866,0;1,-2,0;0,-.5,0;0,.5,0;1.5,-3,0;.5,-3,0;1,-3.5,0;1.5,0,0;1,.5,0;1.5,-1,0;.5,-1,0;

Duplicates ChEBI50706_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50706_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50706_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50706_s0_t1.sdf

Formula	C₄H₉NOS
MW	119.18
InChIKey	LJGHNYDTQMATAP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.5059
PSA	54.73
MR	33.671
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.59695
PM7_Total_Energy_ev	-1269.11468
PM7_Electronic_Energy_ev	-5311.13047
PM7_Dipole_Debye	3.40808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.507
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	153.22
PM7_COSMO_Volue_cubic_ang	153.46
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	8.507
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-4.4985
PM7_Electronigativity_ev	4.4985
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	2.524198858675315
OPENEYE_Name	1-methylsulfanyl-3-nitroso-propane
SMILES	C(CCSC)N=O
Canonical_SMILES	CSCCCN=O
InChI	1/C4H9NOS/c1-7-4-2-3-5-6/h2-4H2,1H3
InChI_3D	1S/C4H9NOS/c1-7-4-2-3-5-6/h2-4H2,1H3
AuxInfo	1/0/N:2,3,1,4,5,6,7/rA:16nCCCCNOSHHHHHHHHH/rB:;s1;s3;s1;d5;s2s4;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;1,-3,0;1,0,0;1,-1,0;-1,0,0;-1.5,-.866,0;1,-2,0;0,-.5,0;0,.5,0;1.5,-3,0;.5,-3,0;1,-3.5,0;1.5,0,0;1,.5,0;1.5,-1,0;.5,-1,0;
Duplicates	ChEBI50706_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50706_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50706_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50706_s0_t1.sdf