CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50700_s0_t0 (14487)

Formula C₆H₁₃NOS

MW 147.23

InChIKey KNFFJJFEYQLINT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 9

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 2.41

logP 1.9797

PSA 57.89

MR 42.9615

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.78358

PM7_Total_Energy_ev -1569.79173

PM7_Electronic_Energy_ev -7446.0601

PM7_Dipole_Debye 2.27708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev 0.14

PM7_COSMO_Area_square_ang 198.29

PM7_COSMO_Volue_cubic_ang 195.8

PM7_Electron_Affinity_ev -0.14

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -4.197

PM7_Electronigativity_ev 4.197

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 2.03075962646991

OPENEYE_Name (1~{E})-5-methylsulfanylpentanal oxime

SMILES C(=NO)CCCCSC

Canonical_SMILES CSCCCC/C=N/O

InChI 1/C6H13NOS/c1-9-6-4-2-3-5-7-8/h5,8H,2-4,6H2,1H3

InChI_3D 1S/C6H13NOS/c1-9-6-4-2-3-5-7-8/h5,8H,2-4,6H2,1H3/b7-5+

AuxInfo 1/0/N:2,4,3,5,1,6,7,8,9/rA:22nCCCCCCNOSHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;w1;s7;s2s6;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;-3,-5.1962,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;0,1.7321,0;-2.5,-4.3301,0;.5,0,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.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;-.25,2.1651,0;

Duplicates ChEBI50700_s0_t0;ChEBI134682_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50700_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50700_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50700_s0_t0.sdf

Formula	C₆H₁₃NOS
MW	147.23
InChIKey	KNFFJJFEYQLINT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	9
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	2.41
logP	1.9797
PSA	57.89
MR	42.9615
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.78358
PM7_Total_Energy_ev	-1569.79173
PM7_Electronic_Energy_ev	-7446.0601
PM7_Dipole_Debye	2.27708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	0.14
PM7_COSMO_Area_square_ang	198.29
PM7_COSMO_Volue_cubic_ang	195.8
PM7_Electron_Affinity_ev	-0.14
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-4.197
PM7_Electronigativity_ev	4.197
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	2.03075962646991
OPENEYE_Name	(1~{E})-5-methylsulfanylpentanal oxime
SMILES	C(=NO)CCCCSC
Canonical_SMILES	CSCCCC/C=N/O
InChI	1/C6H13NOS/c1-9-6-4-2-3-5-7-8/h5,8H,2-4,6H2,1H3
InChI_3D	1S/C6H13NOS/c1-9-6-4-2-3-5-7-8/h5,8H,2-4,6H2,1H3/b7-5+
AuxInfo	1/0/N:2,4,3,5,1,6,7,8,9/rA:22nCCCCCCNOSHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;w1;s7;s2s6;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;-3,-5.1962,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;0,1.7321,0;-2.5,-4.3301,0;.5,0,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.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;-.25,2.1651,0;
Duplicates	ChEBI50700_s0_t0;ChEBI134682_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50700_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50700_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50700_s0_t0.sdf