CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50701_s0_t0 (14489)

Formula C₇H₁₅NOS

MW 161.26

InChIKey OKKDZUZMZMLOGY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 10

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 2.9

logP 2.3698

PSA 57.89

MR 47.7685

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.33917

PM7_Total_Energy_ev -1719.7835

PM7_Electronic_Energy_ev -8613.93677

PM7_Dipole_Debye 2.41458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev 0.184

PM7_COSMO_Area_square_ang 220.24

PM7_COSMO_Volue_cubic_ang 217.8

PM7_Electron_Affinity_ev -0.184

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 8.639

PM7_Global_Hardness_ev 4.3195

PM7_Global_Softness_ev 0.23150827642088204

PM7_Chemical_Potential_ev -4.1355

PM7_Electronigativity_ev 4.1355

PM7_Back_Donation_Energy_ev -1.079875

PM7_Electrophilicity_ev 1.9796689721032528

OPENEYE_Name (1~{Z})-6-methylsulfanylhexanal oxime

SMILES C(=NO)CCCCCSC

Canonical_SMILES CSCCCCC/C=NO

InChI 1/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h6,9H,2-5,7H2,1H3

InChI_3D 1S/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h6,9H,2-5,7H2,1H3/b8-6-

AuxInfo 1/0/N:2,4,5,3,6,1,7,8,9,10/rA:25nCCCCCCCNOSHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;w1;s8;s2s7;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-3.5,-6.0622,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-.5,.866,0;0,1.7321,0;-3,-5.1962,0;.5,0,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.75,-6.4952,0;-.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;-.25,2.1651,0;

Duplicates ChEBI50701_s0_t0;ChEBI134681_t0;ChEBI136942_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50701_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50701_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50701_s0_t0.sdf

Formula	C₇H₁₅NOS
MW	161.26
InChIKey	OKKDZUZMZMLOGY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	10
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	2.9
logP	2.3698
PSA	57.89
MR	47.7685
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.33917
PM7_Total_Energy_ev	-1719.7835
PM7_Electronic_Energy_ev	-8613.93677
PM7_Dipole_Debye	2.41458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	0.184
PM7_COSMO_Area_square_ang	220.24
PM7_COSMO_Volue_cubic_ang	217.8
PM7_Electron_Affinity_ev	-0.184
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	8.639
PM7_Global_Hardness_ev	4.3195
PM7_Global_Softness_ev	0.23150827642088204
PM7_Chemical_Potential_ev	-4.1355
PM7_Electronigativity_ev	4.1355
PM7_Back_Donation_Energy_ev	-1.079875
PM7_Electrophilicity_ev	1.9796689721032528
OPENEYE_Name	(1~{Z})-6-methylsulfanylhexanal oxime
SMILES	C(=NO)CCCCCSC
Canonical_SMILES	CSCCCCC/C=NO
InChI	1/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h6,9H,2-5,7H2,1H3
InChI_3D	1S/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h6,9H,2-5,7H2,1H3/b8-6-
AuxInfo	1/0/N:2,4,5,3,6,1,7,8,9,10/rA:25nCCCCCCCNOSHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;w1;s8;s2s7;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-3.5,-6.0622,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-.5,.866,0;0,1.7321,0;-3,-5.1962,0;.5,0,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.75,-6.4952,0;-.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;-.25,2.1651,0;
Duplicates	ChEBI50701_s0_t0;ChEBI134681_t0;ChEBI136942_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50701_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50701_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50701_s0_t0.sdf