CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50703_s0_t0 (14493)

Formula C₉H₁₉NOS

MW 189.32

InChIKey XKNUDVRSFJJTNT-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 9

Unbranched_Chain 12

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 3.89

logP 3.15

PSA 57.89

MR 57.3825

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.84989

PM7_Total_Energy_ev -2019.67702

PM7_Electronic_Energy_ev -11166.47095

PM7_Dipole_Debye 2.12013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev 0.201

PM7_COSMO_Area_square_ang 258.46

PM7_COSMO_Volue_cubic_ang 262.05

PM7_Electron_Affinity_ev -0.201

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 8.671

PM7_Global_Hardness_ev 4.3355

PM7_Global_Softness_ev 0.23065390381732212

PM7_Chemical_Potential_ev -4.1345

PM7_Electronigativity_ev 4.1345

PM7_Back_Donation_Energy_ev -1.083875

PM7_Electrophilicity_ev 1.9714093241840618

OPENEYE_Name (1~{E})-8-methylsulfanyloctanal oxime

SMILES C(=NO)CCCCCCCSC

Canonical_SMILES CSCCCCCCC/C=N/O

InChI 1/C9H19NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h8,11H,2-7,9H2,1H3

InChI_3D 1S/C9H19NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h8,11H,2-7,9H2,1H3/b10-8+

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;w1;s10;s2s9;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;-4.5,-7.7942,0;-.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;-.5,.866,0;0,1.7321,0;-4,-6.9282,0;.5,0,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.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;-.25,2.1651,0;

Duplicates ChEBI50703_s0_t0;ChEBI134684_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50703_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50703_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50703_s0_t0.sdf

Formula	C₉H₁₉NOS
MW	189.32
InChIKey	XKNUDVRSFJJTNT-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	9
Unbranched_Chain	12
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	3.89
logP	3.15
PSA	57.89
MR	57.3825
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.84989
PM7_Total_Energy_ev	-2019.67702
PM7_Electronic_Energy_ev	-11166.47095
PM7_Dipole_Debye	2.12013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	0.201
PM7_COSMO_Area_square_ang	258.46
PM7_COSMO_Volue_cubic_ang	262.05
PM7_Electron_Affinity_ev	-0.201
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	8.671
PM7_Global_Hardness_ev	4.3355
PM7_Global_Softness_ev	0.23065390381732212
PM7_Chemical_Potential_ev	-4.1345
PM7_Electronigativity_ev	4.1345
PM7_Back_Donation_Energy_ev	-1.083875
PM7_Electrophilicity_ev	1.9714093241840618
OPENEYE_Name	(1~{E})-8-methylsulfanyloctanal oxime
SMILES	C(=NO)CCCCCCCSC
Canonical_SMILES	CSCCCCCCC/C=N/O
InChI	1/C9H19NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h8,11H,2-7,9H2,1H3
InChI_3D	1S/C9H19NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h8,11H,2-7,9H2,1H3/b10-8+
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;w1;s10;s2s9;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;-4.5,-7.7942,0;-.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;-.5,.866,0;0,1.7321,0;-4,-6.9282,0;.5,0,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.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;-.25,2.1651,0;
Duplicates	ChEBI50703_s0_t0;ChEBI134684_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50703_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50703_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50703_s0_t0.sdf