CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189393_s0 (103630)

Formula C₁₀H₁₉NOS

MW 201.33

InChIKey DELUBRHLPUTXTN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.7194

PSA 48.64

MR 60.0705

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.18434

PM7_Total_Energy_ev -2143.38661

PM7_Electronic_Energy_ev -13643.97323

PM7_Dipole_Debye 3.56051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.224

PM7_LUMO_Energy_ev 0.509

PM7_COSMO_Area_square_ang 237.16

PM7_COSMO_Volue_cubic_ang 261.88

PM7_Electron_Affinity_ev -0.509

PM7_Ionization_Energy_ev 8.224

PM7_Energy_Gap_ev 8.733

PM7_Global_Hardness_ev 4.3665

PM7_Global_Softness_ev 0.22901637467078897

PM7_Chemical_Potential_ev -3.8575

PM7_Electronigativity_ev 3.8575

PM7_Back_Donation_Energy_ev -1.091625

PM7_Electrophilicity_ev 1.7039168956830413

OPENEYE_Name (~{R})-~{N}-cyclohexylidene-2-methyl-propane-2-sulfinamide

SMILES C1(=NS(=O)C(C)(C)C)CCCCC1

Canonical_SMILES CC([S@@](=O)N=C1CCCCC1)(C)C

InChI 1/C10H19NOS/c1-10(2,3)13(12)11-9-7-5-4-6-8-9/h4-8H2,1-3H3

InChI_3D 1S/C10H19NOS/c1-10(2,3)13(12)11-9-7-5-4-6-8-9/h4-8H2,1-3H3/t13-/m1/s1

AuxInfo 1/0/N:7,8,9,6,4,5,2,3,1,10,11,12,13/E:(1,2,3)(5,6)(7,8)/rA:32cCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;s7s8s9;d1;;s10s11d12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-3.5,0;-.134,-2.5,0;1.866,-2.5,0;.866,-2.5,0;0,-1,0;1.7321,-1,0;.866,-1.5,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;1.366,-3.5,0;.366,-3.5,0;.866,-4,0;-.134,-3,0;-.634,-2.5,0;-.134,-2,0;1.866,-2,0;1.866,-3,0;2.366,-2.5,0;

Duplicates ChEBI189393_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189393_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189393_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189393_s0.sdf

Formula	C₁₀H₁₉NOS
MW	201.33
InChIKey	DELUBRHLPUTXTN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.7194
PSA	48.64
MR	60.0705
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.18434
PM7_Total_Energy_ev	-2143.38661
PM7_Electronic_Energy_ev	-13643.97323
PM7_Dipole_Debye	3.56051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.224
PM7_LUMO_Energy_ev	0.509
PM7_COSMO_Area_square_ang	237.16
PM7_COSMO_Volue_cubic_ang	261.88
PM7_Electron_Affinity_ev	-0.509
PM7_Ionization_Energy_ev	8.224
PM7_Energy_Gap_ev	8.733
PM7_Global_Hardness_ev	4.3665
PM7_Global_Softness_ev	0.22901637467078897
PM7_Chemical_Potential_ev	-3.8575
PM7_Electronigativity_ev	3.8575
PM7_Back_Donation_Energy_ev	-1.091625
PM7_Electrophilicity_ev	1.7039168956830413
OPENEYE_Name	(~{R})-~{N}-cyclohexylidene-2-methyl-propane-2-sulfinamide
SMILES	C1(=NS(=O)C(C)(C)C)CCCCC1
Canonical_SMILES	CC([S@@](=O)N=C1CCCCC1)(C)C
InChI	1/C10H19NOS/c1-10(2,3)13(12)11-9-7-5-4-6-8-9/h4-8H2,1-3H3
InChI_3D	1S/C10H19NOS/c1-10(2,3)13(12)11-9-7-5-4-6-8-9/h4-8H2,1-3H3/t13-/m1/s1
AuxInfo	1/0/N:7,8,9,6,4,5,2,3,1,10,11,12,13/E:(1,2,3)(5,6)(7,8)/rA:32cCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;s7s8s9;d1;;s10s11d12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-3.5,0;-.134,-2.5,0;1.866,-2.5,0;.866,-2.5,0;0,-1,0;1.7321,-1,0;.866,-1.5,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;1.366,-3.5,0;.366,-3.5,0;.866,-4,0;-.134,-3,0;-.634,-2.5,0;-.134,-2,0;1.866,-2,0;1.866,-3,0;2.366,-2.5,0;
Duplicates	ChEBI189393_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189393_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189393_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189393_s0.sdf