CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50704_s0_t0 (14495)

Formula C₁₀H₂₁NOS

MW 203.34

InChIKey AOYJXBVIPWAMOG-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 10

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 3.5401

PSA 57.89

MR 62.1895

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.82254

PM7_Total_Energy_ev -2169.6366

PM7_Electronic_Energy_ev -12483.58234

PM7_Dipole_Debye 2.34783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.448

PM7_LUMO_Energy_ev 0.221

PM7_COSMO_Area_square_ang 278.15

PM7_COSMO_Volue_cubic_ang 283.87

PM7_Electron_Affinity_ev -0.221

PM7_Ionization_Energy_ev 8.448

PM7_Energy_Gap_ev 8.669

PM7_Global_Hardness_ev 4.3345

PM7_Global_Softness_ev 0.23070711731456917

PM7_Chemical_Potential_ev -4.1135

PM7_Electronigativity_ev 4.1135

PM7_Back_Donation_Energy_ev -1.083625

PM7_Electrophilicity_ev 1.9518839831583805

OPENEYE_Name (1~{E})-9-methylsulfanylnonanal oxime

SMILES C(=NO)CCCCCCCCSC

Canonical_SMILES CSCCCCCCCC/C=N/O

InChI 1/C10H21NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h9,12H,2-8,10H2,1H3

InChI_3D 1S/C10H21NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h9,12H,2-8,10H2,1H3/b11-9+

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;w1;s11;s2s10;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;-5,-8.6603,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-.5,.866,0;0,1.7321,0;-4.5,-7.7942,0;.5,0,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.25,2.1651,0;

Duplicates ChEBI50704_s0_t0;ChEBI134685_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50704_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50704_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50704_s0_t0.sdf

Formula	C₁₀H₂₁NOS
MW	203.34
InChIKey	AOYJXBVIPWAMOG-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	10
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	3.5401
PSA	57.89
MR	62.1895
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.82254
PM7_Total_Energy_ev	-2169.6366
PM7_Electronic_Energy_ev	-12483.58234
PM7_Dipole_Debye	2.34783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.448
PM7_LUMO_Energy_ev	0.221
PM7_COSMO_Area_square_ang	278.15
PM7_COSMO_Volue_cubic_ang	283.87
PM7_Electron_Affinity_ev	-0.221
PM7_Ionization_Energy_ev	8.448
PM7_Energy_Gap_ev	8.669
PM7_Global_Hardness_ev	4.3345
PM7_Global_Softness_ev	0.23070711731456917
PM7_Chemical_Potential_ev	-4.1135
PM7_Electronigativity_ev	4.1135
PM7_Back_Donation_Energy_ev	-1.083625
PM7_Electrophilicity_ev	1.9518839831583805
OPENEYE_Name	(1~{E})-9-methylsulfanylnonanal oxime
SMILES	C(=NO)CCCCCCCCSC
Canonical_SMILES	CSCCCCCCCC/C=N/O
InChI	1/C10H21NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h9,12H,2-8,10H2,1H3
InChI_3D	1S/C10H21NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h9,12H,2-8,10H2,1H3/b11-9+
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;w1;s11;s2s10;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;-5,-8.6603,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-.5,.866,0;0,1.7321,0;-4.5,-7.7942,0;.5,0,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.25,2.1651,0;
Duplicates	ChEBI50704_s0_t0;ChEBI134685_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50704_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50704_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50704_s0_t0.sdf