CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182657_s0 (97676)

Formula C₈H₁₅NOS

MW 173.27

InChIKey MVGLREOVTAENKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 2.70468

PSA 60.07

MR 48.5965

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.31397

PM7_Total_Energy_ev -1843.00655

PM7_Electronic_Energy_ev -9422.09651

PM7_Dipole_Debye 4.49749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.734

PM7_LUMO_Energy_ev 1.112

PM7_COSMO_Area_square_ang 234.49

PM7_COSMO_Volue_cubic_ang 233.8

PM7_Electron_Affinity_ev -1.112

PM7_Ionization_Energy_ev 8.734

PM7_Energy_Gap_ev 9.846

PM7_Global_Hardness_ev 4.923

PM7_Global_Softness_ev 0.20312817387771684

PM7_Chemical_Potential_ev -3.811

PM7_Electronigativity_ev 3.811

PM7_Back_Donation_Energy_ev -1.23075

PM7_Electrophilicity_ev 1.4750884623197238

OPENEYE_Name 7-[(~{R})-methylsulfinyl]heptanenitrile

SMILES C(#N)CCCCCCS(=O)C

Canonical_SMILES N#CCCCCCC[S@](=O)C

InChI 1/C8H15NOS/c1-11(10)8-6-4-2-3-5-7-9/h2-6,8H2,1H3

InChI_3D 1S/C8H15NOS/c1-11(10)8-6-4-2-3-5-7-9/h2-6,8H2,1H3/t11-/m1/s1

AuxInfo 1/0/N:2,5,4,6,3,7,1,8,9,10,11/rA:26cCCCCCCCCNOSHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;t1;;s2s8d10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;7.5,-.866,0;1,0,0;2,0,0;3,0,0;4,0,0;5,0,0;6,0,0;-1,0,0;7.5,.866,0;7,0,0;7.067,-1.116,0;7.933,-.616,0;7.75,-1.299,0;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 ChEBI182657_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182657_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182657_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182657_s0.sdf

Formula	C₈H₁₅NOS
MW	173.27
InChIKey	MVGLREOVTAENKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	2.70468
PSA	60.07
MR	48.5965
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.31397
PM7_Total_Energy_ev	-1843.00655
PM7_Electronic_Energy_ev	-9422.09651
PM7_Dipole_Debye	4.49749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.734
PM7_LUMO_Energy_ev	1.112
PM7_COSMO_Area_square_ang	234.49
PM7_COSMO_Volue_cubic_ang	233.8
PM7_Electron_Affinity_ev	-1.112
PM7_Ionization_Energy_ev	8.734
PM7_Energy_Gap_ev	9.846
PM7_Global_Hardness_ev	4.923
PM7_Global_Softness_ev	0.20312817387771684
PM7_Chemical_Potential_ev	-3.811
PM7_Electronigativity_ev	3.811
PM7_Back_Donation_Energy_ev	-1.23075
PM7_Electrophilicity_ev	1.4750884623197238
OPENEYE_Name	7-[(~{R})-methylsulfinyl]heptanenitrile
SMILES	C(#N)CCCCCCS(=O)C
Canonical_SMILES	N#CCCCCCC[S@](=O)C
InChI	1/C8H15NOS/c1-11(10)8-6-4-2-3-5-7-9/h2-6,8H2,1H3
InChI_3D	1S/C8H15NOS/c1-11(10)8-6-4-2-3-5-7-9/h2-6,8H2,1H3/t11-/m1/s1
AuxInfo	1/0/N:2,5,4,6,3,7,1,8,9,10,11/rA:26cCCCCCCCCNOSHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;t1;;s2s8d10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;7.5,-.866,0;1,0,0;2,0,0;3,0,0;4,0,0;5,0,0;6,0,0;-1,0,0;7.5,.866,0;7,0,0;7.067,-1.116,0;7.933,-.616,0;7.75,-1.299,0;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	ChEBI182657_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182657_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182657_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182657_s0.sdf