CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13940_s0_p7 (11713)

Formula C₁₃H₂₂NO₂S

MW 256.38

InChIKey MCYCODJKXUJSAT-UNIWBKOBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 1.9887

PSA 71.4

MR 74.4991

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.06299

PM7_Total_Energy_ev -2840.61466

PM7_Electronic_Energy_ev -19891.42007

PM7_Dipole_Debye 21.08345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.568

PM7_LUMO_Energy_ev -3.512

PM7_COSMO_Area_square_ang 298.27

PM7_COSMO_Volue_cubic_ang 332.57

PM7_Electron_Affinity_ev 3.512

PM7_Ionization_Energy_ev 10.568

PM7_Energy_Gap_ev 7.056

PM7_Global_Hardness_ev 3.528

PM7_Global_Softness_ev 0.2834467120181406

PM7_Chemical_Potential_ev -7.04

PM7_Electronigativity_ev 7.04

PM7_Back_Donation_Energy_ev -0.882

PM7_Electrophilicity_ev 7.024036281179138

OPENEYE_Name [(1~{S})-2-(4-ethylsulfanyl-2,5-dimethoxy-phenyl)-1-methyl-ethyl]ammonium

SMILES c1c(c(cc(c1OC)SCC)OC)CC(C)[NH3+]

Canonical_SMILES CCSc1cc(OC)c(cc1OC)C[C@@H]([NH3+])C

InChI 1/C13H21NO2S/c1-5-17-13-8-11(15-3)10(6-9(2)14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3/p+1/fC13H22NO2S/h14H/q+1

InChI_3D 1S/C13H21NO2S/c1-5-17-13-8-11(15-3)10(6-9(2)14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:7,8,10,9,12,11,1,2,13,3,5,4,6,14,16,15,17/F:m/rA:39cCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;;s3;s7;s8s11;s13;s4s9;s5s10;s6s12;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7321,4.0104,0;0,-3,0;-2.3886,3.3732,0;2.5995,.495,0;0,-1,0;.866,3.5104,0;0,-2,0;-1,-2,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;.5,-3,0;-.5,-3,0;0,-3.5,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.8489,.0616,0;2.3502,.9284,0;3.0329,.7444,0;.5,-1,0;-.5,-1,0;.616,3.9434,0;1.116,3.0774,0;.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;

Duplicates DB13940_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13940_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13940_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13940_s0_p7.sdf

Formula	C₁₃H₂₂NO₂S
MW	256.38
InChIKey	MCYCODJKXUJSAT-UNIWBKOBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	1.9887
PSA	71.4
MR	74.4991
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.06299
PM7_Total_Energy_ev	-2840.61466
PM7_Electronic_Energy_ev	-19891.42007
PM7_Dipole_Debye	21.08345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.568
PM7_LUMO_Energy_ev	-3.512
PM7_COSMO_Area_square_ang	298.27
PM7_COSMO_Volue_cubic_ang	332.57
PM7_Electron_Affinity_ev	3.512
PM7_Ionization_Energy_ev	10.568
PM7_Energy_Gap_ev	7.056
PM7_Global_Hardness_ev	3.528
PM7_Global_Softness_ev	0.2834467120181406
PM7_Chemical_Potential_ev	-7.04
PM7_Electronigativity_ev	7.04
PM7_Back_Donation_Energy_ev	-0.882
PM7_Electrophilicity_ev	7.024036281179138
OPENEYE_Name	[(1~{S})-2-(4-ethylsulfanyl-2,5-dimethoxy-phenyl)-1-methyl-ethyl]ammonium
SMILES	c1c(c(cc(c1OC)SCC)OC)CC(C)[NH3+]
Canonical_SMILES	CCSc1cc(OC)c(cc1OC)C[C@@H]([NH3+])C
InChI	1/C13H21NO2S/c1-5-17-13-8-11(15-3)10(6-9(2)14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3/p+1/fC13H22NO2S/h14H/q+1
InChI_3D	1S/C13H21NO2S/c1-5-17-13-8-11(15-3)10(6-9(2)14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:7,8,10,9,12,11,1,2,13,3,5,4,6,14,16,15,17/F:m/rA:39cCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;;s3;s7;s8s11;s13;s4s9;s5s10;s6s12;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7321,4.0104,0;0,-3,0;-2.3886,3.3732,0;2.5995,.495,0;0,-1,0;.866,3.5104,0;0,-2,0;-1,-2,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;.5,-3,0;-.5,-3,0;0,-3.5,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.8489,.0616,0;2.3502,.9284,0;3.0329,.7444,0;.5,-1,0;-.5,-1,0;.616,3.9434,0;1.116,3.0774,0;.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;
Duplicates	DB13940_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13940_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13940_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13940_s0_p7.sdf