CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50703_s0_t1 (14494)

Formula C₉H₁₉NOS

MW 189.32

InChIKey OGHVFPNUAYRTNW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 12

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 3.6

logP 3.4564

PSA 54.73

MR 57.706

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.85832

PM7_Total_Energy_ev -2018.94104

PM7_Electronic_Energy_ev -11304.37235

PM7_Dipole_Debye 1.92248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.451

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 256.37

PM7_COSMO_Volue_cubic_ang 264.16

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 8.451

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 2.6286667837527142

OPENEYE_Name 1-methylsulfanyl-8-nitroso-octane

SMILES C(CCCCCCCSC)N=O

Canonical_SMILES CSCCCCCCCCN=O

InChI 1/C9H19NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h2-9H2,1H3

InChI_3D 1S/C9H19NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h2-9H2,1H3

AuxInfo 1/0/N:2,5,6,4,7,3,8,1,9,10,11,12/rA:31nCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s1;d10;s2s9;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;4,5,0;1,0,0;2,0,0;3,0,0;4,0,0;4,1,0;4,2,0;4,3,0;-1,0,0;-1.5,-.866,0;4,4,0;0,-.5,0;0,.5,0;3.5,5,0;4.5,5,0;4,5.5,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;4.5,0,0;4,-.5,0;3.5,1,0;4.5,1,0;3.5,2,0;4.5,2,0;3.5,3,0;4.5,3,0;

Duplicates ChEBI50703_s0_t1;ChEBI134684_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50703_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50703_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50703_s0_t1.sdf

Formula	C₉H₁₉NOS
MW	189.32
InChIKey	OGHVFPNUAYRTNW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	12
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	3.6
logP	3.4564
PSA	54.73
MR	57.706
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.85832
PM7_Total_Energy_ev	-2018.94104
PM7_Electronic_Energy_ev	-11304.37235
PM7_Dipole_Debye	1.92248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.451
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	256.37
PM7_COSMO_Volue_cubic_ang	264.16
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	8.451
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	2.6286667837527142
OPENEYE_Name	1-methylsulfanyl-8-nitroso-octane
SMILES	C(CCCCCCCSC)N=O
Canonical_SMILES	CSCCCCCCCCN=O
InChI	1/C9H19NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h2-9H2,1H3
InChI_3D	1S/C9H19NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h2-9H2,1H3
AuxInfo	1/0/N:2,5,6,4,7,3,8,1,9,10,11,12/rA:31nCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s1;d10;s2s9;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;4,5,0;1,0,0;2,0,0;3,0,0;4,0,0;4,1,0;4,2,0;4,3,0;-1,0,0;-1.5,-.866,0;4,4,0;0,-.5,0;0,.5,0;3.5,5,0;4.5,5,0;4,5.5,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;4.5,0,0;4,-.5,0;3.5,1,0;4.5,1,0;3.5,2,0;4.5,2,0;3.5,3,0;4.5,3,0;
Duplicates	ChEBI50703_s0_t1;ChEBI134684_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50703_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50703_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50703_s0_t1.sdf