CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11549_s0_p7 (9282)

Formula C₁₂H₁₈NOS

MW 224.34

InChIKey QAXBVGVYDCAVLV-TXEXSFDSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 1.6698

PSA 61.92

MR 64.9624

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.96726

PM7_Total_Energy_ev -2368.81792

PM7_Electronic_Energy_ev -16330.98418

PM7_Dipole_Debye 5.21058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.689

PM7_LUMO_Energy_ev -4.356

PM7_COSMO_Area_square_ang 243.83

PM7_COSMO_Volue_cubic_ang 281.7

PM7_Electron_Affinity_ev 4.356

PM7_Ionization_Energy_ev 12.689

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -8.5225

PM7_Electronigativity_ev 8.5225

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 8.716309402376096

OPENEYE_Name ethyl-[(1~{R})-2-oxo-1-(2-thienyl)cyclohexyl]ammonium

SMILES c1cc(sc1)C2(C(=O)CCCC2)[NH2+]CC

Canonical_SMILES CC[NH2+][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/p+1/fC12H18NOS/h13H/q+1

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/p+1/t12-/m1/s1

AuxInfo 1/1/N:11,12,7,8,1,6,2,9,3,5,4,10,13,14,15/F:m/rA:33cCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHH/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;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.0553,1.8803,0;3.9837,1.4952,0;4.1203,.4993,0;3.3284,-.1115,0;2.4013,.2636,0;2.2648,1.2595,0;.8549,3.9075,0;1.3248,3.0248,0;1.7948,2.1422,0;2.9194,2.871,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;4.4833,1.475,0;4.0912,1.9835,0;4.3526,.0566,0;4.5964,.6517,0;3.0624,-.5348,0;3.6985,-.4476,0;1.9017,.2822,0;2.2967,-.2253,0;.4135,3.6725,0;1.2962,4.1425,0;.6199,4.3489,0;.8835,2.7899,0;1.7662,3.2598,0;2.2362,2.3772,0;1.3535,1.9072,0;

Duplicates DB11549_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11549_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11549_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11549_s0_p7.sdf

Formula	C₁₂H₁₈NOS
MW	224.34
InChIKey	QAXBVGVYDCAVLV-TXEXSFDSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	1.6698
PSA	61.92
MR	64.9624
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.96726
PM7_Total_Energy_ev	-2368.81792
PM7_Electronic_Energy_ev	-16330.98418
PM7_Dipole_Debye	5.21058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.689
PM7_LUMO_Energy_ev	-4.356
PM7_COSMO_Area_square_ang	243.83
PM7_COSMO_Volue_cubic_ang	281.7
PM7_Electron_Affinity_ev	4.356
PM7_Ionization_Energy_ev	12.689
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-8.5225
PM7_Electronigativity_ev	8.5225
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	8.716309402376096
OPENEYE_Name	ethyl-[(1~{R})-2-oxo-1-(2-thienyl)cyclohexyl]ammonium
SMILES	c1cc(sc1)C2(C(=O)CCCC2)[NH2+]CC
Canonical_SMILES	CC[NH2+][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/p+1/fC12H18NOS/h13H/q+1
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/p+1/t12-/m1/s1
AuxInfo	1/1/N:11,12,7,8,1,6,2,9,3,5,4,10,13,14,15/F:m/rA:33cCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHH/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;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.0553,1.8803,0;3.9837,1.4952,0;4.1203,.4993,0;3.3284,-.1115,0;2.4013,.2636,0;2.2648,1.2595,0;.8549,3.9075,0;1.3248,3.0248,0;1.7948,2.1422,0;2.9194,2.871,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;4.4833,1.475,0;4.0912,1.9835,0;4.3526,.0566,0;4.5964,.6517,0;3.0624,-.5348,0;3.6985,-.4476,0;1.9017,.2822,0;2.2967,-.2253,0;.4135,3.6725,0;1.2962,4.1425,0;.6199,4.3489,0;.8835,2.7899,0;1.7662,3.2598,0;2.2362,2.3772,0;1.3535,1.9072,0;
Duplicates	DB11549_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11549_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11549_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11549_s0_p7.sdf