CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11549_s0_p0 (9281)

Formula C₁₂H₁₇NOS

MW 223.33

InChIKey QAXBVGVYDCAVLV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.0869

PSA 57.34

MR 63.7047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.06446

PM7_Total_Energy_ev -2361.48354

PM7_Electronic_Energy_ev -15973.61279

PM7_Dipole_Debye 3.75888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 243.48

PM7_COSMO_Volue_cubic_ang 278.8

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 2.735410262473398

OPENEYE_Name (2~{R})-2-(ethylamino)-2-(2-thienyl)cyclohexanone

SMILES c1cc(sc1)C2(C(=O)CCCC2)NCC

Canonical_SMILES CCN[C@@]1(CCCCC1=O)c1cccs1

InChI 1/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3

InChI_3D 1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:11,12,7,8,1,6,2,9,3,5,4,10,13,14,15/rA:32cCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;s6;s7;s8;s4s5s9;;s11;s10s12;d5;s3s4;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.506,2.3775,0;3.0482,3.2238,0;4.0526,3.1834,0;4.5148,2.2966,0;3.9828,1.4498,0;2.9784,1.4902,0;5.068,-.999,0;4.142,-.6213,0;3.2161,-.2435,0;1.5068,2.4177,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.1557,3.7121,0;2.5864,3.4154,0;4.5292,3.3344,0;3.9861,3.679,0;4.8849,1.9604,0;4.9107,2.6019,0;3.8767,.9612,0;4.4457,1.2609,0;5.2568,-.536,0;4.8791,-1.4619,0;5.5309,-1.1879,0;3.9532,-1.0842,0;4.3309,-.1583,0;2.8211,-.55,0;

Duplicates DB11549_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11549_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11549_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11549_s0_p0.sdf

Formula	C₁₂H₁₇NOS
MW	223.33
InChIKey	QAXBVGVYDCAVLV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.0869
PSA	57.34
MR	63.7047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.06446
PM7_Total_Energy_ev	-2361.48354
PM7_Electronic_Energy_ev	-15973.61279
PM7_Dipole_Debye	3.75888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	243.48
PM7_COSMO_Volue_cubic_ang	278.8
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	2.735410262473398
OPENEYE_Name	(2~{R})-2-(ethylamino)-2-(2-thienyl)cyclohexanone
SMILES	c1cc(sc1)C2(C(=O)CCCC2)NCC
Canonical_SMILES	CCN[C@@]1(CCCCC1=O)c1cccs1
InChI	1/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3
InChI_3D	1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:11,12,7,8,1,6,2,9,3,5,4,10,13,14,15/rA:32cCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;s6;s7;s8;s4s5s9;;s11;s10s12;d5;s3s4;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.506,2.3775,0;3.0482,3.2238,0;4.0526,3.1834,0;4.5148,2.2966,0;3.9828,1.4498,0;2.9784,1.4902,0;5.068,-.999,0;4.142,-.6213,0;3.2161,-.2435,0;1.5068,2.4177,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.1557,3.7121,0;2.5864,3.4154,0;4.5292,3.3344,0;3.9861,3.679,0;4.8849,1.9604,0;4.9107,2.6019,0;3.8767,.9612,0;4.4457,1.2609,0;5.2568,-.536,0;4.8791,-1.4619,0;5.5309,-1.1879,0;3.9532,-1.0842,0;4.3309,-.1583,0;2.8211,-.55,0;
Duplicates	DB11549_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11549_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11549_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11549_s0_p0.sdf