CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50704_s0_t1 (14496)

Formula C₁₀H₂₁NOS

MW 203.34

InChIKey UEOPRFYMAMSYSD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 13

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 4.09

logP 3.8465

PSA 54.73

MR 62.513

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.79357

PM7_Total_Energy_ev -2168.899

PM7_Electronic_Energy_ev -12629.74071

PM7_Dipole_Debye 3.85082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 276.3

PM7_COSMO_Volue_cubic_ang 286.56

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -4.5195

PM7_Electronigativity_ev 4.5195

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 2.6143453538973507

OPENEYE_Name 1-methylsulfanyl-9-nitroso-nonane

SMILES C(CCCCCCCCSC)N=O

Canonical_SMILES CSCCCCCCCCCN=O

InChI 1/C10H21NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h2-10H2,1H3

InChI_3D 1S/C10H21NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h2-10H2,1H3

AuxInfo 1/0/N:2,6,5,7,4,8,3,9,1,10,11,12,13/rA:34nCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s1;d11;s2s10;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;2,-8,0;1,0,0;2,0,0;2,-1,0;2,-2,0;2,-3,0;2,-4,0;2,-5,0;2,-6,0;-1,0,0;-1.5,-.866,0;2,-7,0;0,-.5,0;0,.5,0;2.5,-8,0;1.5,-8,0;2,-8.5,0;1,.5,0;1,-.5,0;2,.5,0;2.5,0,0;2.5,-1,0;1.5,-1,0;2.5,-2,0;1.5,-2,0;2.5,-3,0;1.5,-3,0;2.5,-4,0;1.5,-4,0;2.5,-5,0;1.5,-5,0;2.5,-6,0;1.5,-6,0;

Duplicates ChEBI50704_s0_t1;ChEBI134685_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50704_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50704_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50704_s0_t1.sdf

Formula	C₁₀H₂₁NOS
MW	203.34
InChIKey	UEOPRFYMAMSYSD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	13
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	4.09
logP	3.8465
PSA	54.73
MR	62.513
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.79357
PM7_Total_Energy_ev	-2168.899
PM7_Electronic_Energy_ev	-12629.74071
PM7_Dipole_Debye	3.85082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	276.3
PM7_COSMO_Volue_cubic_ang	286.56
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-4.5195
PM7_Electronigativity_ev	4.5195
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	2.6143453538973507
OPENEYE_Name	1-methylsulfanyl-9-nitroso-nonane
SMILES	C(CCCCCCCCSC)N=O
Canonical_SMILES	CSCCCCCCCCCN=O
InChI	1/C10H21NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h2-10H2,1H3
InChI_3D	1S/C10H21NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h2-10H2,1H3
AuxInfo	1/0/N:2,6,5,7,4,8,3,9,1,10,11,12,13/rA:34nCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s1;d11;s2s10;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;2,-8,0;1,0,0;2,0,0;2,-1,0;2,-2,0;2,-3,0;2,-4,0;2,-5,0;2,-6,0;-1,0,0;-1.5,-.866,0;2,-7,0;0,-.5,0;0,.5,0;2.5,-8,0;1.5,-8,0;2,-8.5,0;1,.5,0;1,-.5,0;2,.5,0;2.5,0,0;2.5,-1,0;1.5,-1,0;2.5,-2,0;1.5,-2,0;2.5,-3,0;1.5,-3,0;2.5,-4,0;1.5,-4,0;2.5,-5,0;1.5,-5,0;2.5,-6,0;1.5,-6,0;
Duplicates	ChEBI50704_s0_t1;ChEBI134685_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50704_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50704_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50704_s0_t1.sdf