CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50702_t0 (14491)

Formula C₈H₁₇NOS

MW 175.29

InChIKey LLTRNSKZFVUNLQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 11

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 3.4

logP 2.7599

PSA 57.89

MR 52.5755

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.26134

PM7_Total_Energy_ev -1869.72963

PM7_Electronic_Energy_ev -10012.7797

PM7_Dipole_Debye 2.15105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev 0.214

PM7_COSMO_Area_square_ang 238.17

PM7_COSMO_Volue_cubic_ang 239.2

PM7_Electron_Affinity_ev -0.214

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -4.122

PM7_Electronigativity_ev 4.122

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 1.9592809040590407

OPENEYE_Name (1~{E})-7-methylsulfanylheptanal oxime

SMILES C(=NO)CCCCCCSC

Canonical_SMILES CSCCCCCC/C=N/O

InChI 1/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3

InChI_3D 1S/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3/b9-7+

AuxInfo 1/0/N:2,5,4,6,3,7,1,8,9,10,11/rA:28nCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;w1;s9;s2s8;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-4,-6.9282,0;-.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;-.5,.866,0;0,1.7321,0;-3.5,-6.0622,0;.5,0,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-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;-2.567,-5.4462,0;-3.433,-4.9462,0;-.25,2.1651,0;

Duplicates ChEBI50702_t0;ChEBI134683_t0;ChEBI136945_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50702_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50702_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50702_t0.sdf

Formula	C₈H₁₇NOS
MW	175.29
InChIKey	LLTRNSKZFVUNLQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	11
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	3.4
logP	2.7599
PSA	57.89
MR	52.5755
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.26134
PM7_Total_Energy_ev	-1869.72963
PM7_Electronic_Energy_ev	-10012.7797
PM7_Dipole_Debye	2.15105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	0.214
PM7_COSMO_Area_square_ang	238.17
PM7_COSMO_Volue_cubic_ang	239.2
PM7_Electron_Affinity_ev	-0.214
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-4.122
PM7_Electronigativity_ev	4.122
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	1.9592809040590407
OPENEYE_Name	(1~{E})-7-methylsulfanylheptanal oxime
SMILES	C(=NO)CCCCCCSC
Canonical_SMILES	CSCCCCCC/C=N/O
InChI	1/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3
InChI_3D	1S/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3/b9-7+
AuxInfo	1/0/N:2,5,4,6,3,7,1,8,9,10,11/rA:28nCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;w1;s9;s2s8;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-4,-6.9282,0;-.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;-.5,.866,0;0,1.7321,0;-3.5,-6.0622,0;.5,0,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-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;-2.567,-5.4462,0;-3.433,-4.9462,0;-.25,2.1651,0;
Duplicates	ChEBI50702_t0;ChEBI134683_t0;ChEBI136945_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50702_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50702_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50702_t0.sdf