CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187267 (101704)

Formula C₈H₁₅NS

MW 157.27

InChIKey MAMGGQVRQMBXMB-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 6

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 2.82348

PSA 49.09

MR 47.91

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.39732

PM7_Total_Energy_ev -1548.28869

PM7_Electronic_Energy_ev -7987.19377

PM7_Dipole_Debye 3.11426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev 0.083

PM7_COSMO_Area_square_ang 225.15

PM7_COSMO_Volue_cubic_ang 223.14

PM7_Electron_Affinity_ev -0.083

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -4.2535

PM7_Electronigativity_ev 4.2535

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 2.086044304162343

OPENEYE_Name 7-methylsulfanylheptanenitrile

SMILES C(#N)CCCCCCSC

Canonical_SMILES CSCCCCCCC#N

InChI 1/C8H15NS/c1-10-8-6-4-2-3-5-7-9/h2-6,8H2,1H3

InChI_3D 1S/C8H15NS/c1-10-8-6-4-2-3-5-7-9/h2-6,8H2,1H3

AuxInfo 1/0/N:2,5,4,6,3,7,1,8,9,10/rA:25nCCCCCCCCNSHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;t1;s2s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;8,0,0;1,0,0;2,0,0;3,0,0;4,0,0;5,0,0;6,0,0;-1,0,0;7,0,0;8,-.5,0;8,.5,0;8.5,0,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;4,-.5,0;4,.5,0;5,-.5,0;5,.5,0;6,-.5,0;6,.5,0;

Duplicates ChEBI187267

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187267.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187267.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187267.sdf

Formula	C₈H₁₅NS
MW	157.27
InChIKey	MAMGGQVRQMBXMB-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	6
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	2.82348
PSA	49.09
MR	47.91
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.39732
PM7_Total_Energy_ev	-1548.28869
PM7_Electronic_Energy_ev	-7987.19377
PM7_Dipole_Debye	3.11426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	0.083
PM7_COSMO_Area_square_ang	225.15
PM7_COSMO_Volue_cubic_ang	223.14
PM7_Electron_Affinity_ev	-0.083
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-4.2535
PM7_Electronigativity_ev	4.2535
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	2.086044304162343
OPENEYE_Name	7-methylsulfanylheptanenitrile
SMILES	C(#N)CCCCCCSC
Canonical_SMILES	CSCCCCCCC#N
InChI	1/C8H15NS/c1-10-8-6-4-2-3-5-7-9/h2-6,8H2,1H3
InChI_3D	1S/C8H15NS/c1-10-8-6-4-2-3-5-7-9/h2-6,8H2,1H3
AuxInfo	1/0/N:2,5,4,6,3,7,1,8,9,10/rA:25nCCCCCCCCNSHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;t1;s2s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;8,0,0;1,0,0;2,0,0;3,0,0;4,0,0;5,0,0;6,0,0;-1,0,0;7,0,0;8,-.5,0;8,.5,0;8.5,0,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;4,-.5,0;4,.5,0;5,-.5,0;5,.5,0;6,-.5,0;6,.5,0;
Duplicates	ChEBI187267
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187267.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187267.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187267.sdf