CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01458_p7 (1640)

Formula C₁₃H₂₂NO₂S

MW 256.38

InChIKey OLEVEPDJOFPJTF-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 7

Unbranched_Chain 4

Chiral_Centers 0

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 2.53

logP 1.9903

PSA 71.4

MR 74.4991

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.42009

PM7_Total_Energy_ev -2840.40663

PM7_Electronic_Energy_ev -19532.79309

PM7_Dipole_Debye 23.3099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.578

PM7_LUMO_Energy_ev -3.741

PM7_COSMO_Area_square_ang 305.11

PM7_COSMO_Volue_cubic_ang 328.87

PM7_Electron_Affinity_ev 3.741

PM7_Ionization_Energy_ev 10.578

PM7_Energy_Gap_ev 6.837

PM7_Global_Hardness_ev 3.4185

PM7_Global_Softness_ev 0.292525961679099

PM7_Chemical_Potential_ev -7.1595

PM7_Electronigativity_ev 7.1595

PM7_Back_Donation_Energy_ev -0.854625

PM7_Electrophilicity_ev 7.497212264150943

OPENEYE_Name 2-(2,5-dimethoxy-4-propylsulfanyl-phenyl)ethylammonium

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

Canonical_SMILES CCCSc1cc(OC)c(cc1OC)CC[NH3+]

InChI 1/C13H21NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h8-9H,4-7,14H2,1-3H3/p+1/fC13H22NO2S/h14H/q+1

InChI_3D 1S/C13H21NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h8-9H,4-7,14H2,1-3H3/p+1

AuxInfo 1/1/N:7,9,8,11,10,12,13,1,2,3,5,4,6,14,16,15,17/F:m/rA:39nCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s3;s7;s10;s11;s12;s4s8;s5s9;s6s13;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,4.5104,0;-2.3886,3.3732,0;2.5995,.495,0;0,-1.75,0;1.7321,4.0104,0;-1,-1.75,0;.866,3.5104,0;-2,-1.75,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;2.8481,4.0774,0;2.3481,4.9434,0;3.0311,4.7604,0;-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;0,-2.25,0;.5,-1.75,0;1.4821,4.4434,0;1.9821,3.5774,0;-1,-2.25,0;-1,-1.25,0;.616,3.9434,0;1.116,3.0774,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;

Duplicates DB01458_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01458_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01458_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01458_p7.sdf

Formula	C₁₃H₂₂NO₂S
MW	256.38
InChIKey	OLEVEPDJOFPJTF-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	7
Unbranched_Chain	4
Chiral_Centers	0
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	2.53
logP	1.9903
PSA	71.4
MR	74.4991
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.42009
PM7_Total_Energy_ev	-2840.40663
PM7_Electronic_Energy_ev	-19532.79309
PM7_Dipole_Debye	23.3099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.578
PM7_LUMO_Energy_ev	-3.741
PM7_COSMO_Area_square_ang	305.11
PM7_COSMO_Volue_cubic_ang	328.87
PM7_Electron_Affinity_ev	3.741
PM7_Ionization_Energy_ev	10.578
PM7_Energy_Gap_ev	6.837
PM7_Global_Hardness_ev	3.4185
PM7_Global_Softness_ev	0.292525961679099
PM7_Chemical_Potential_ev	-7.1595
PM7_Electronigativity_ev	7.1595
PM7_Back_Donation_Energy_ev	-0.854625
PM7_Electrophilicity_ev	7.497212264150943
OPENEYE_Name	2-(2,5-dimethoxy-4-propylsulfanyl-phenyl)ethylammonium
SMILES	c1c(c(cc(c1OC)SCCC)OC)CC[NH3+]
Canonical_SMILES	CCCSc1cc(OC)c(cc1OC)CC[NH3+]
InChI	1/C13H21NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h8-9H,4-7,14H2,1-3H3/p+1/fC13H22NO2S/h14H/q+1
InChI_3D	1S/C13H21NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h8-9H,4-7,14H2,1-3H3/p+1
AuxInfo	1/1/N:7,9,8,11,10,12,13,1,2,3,5,4,6,14,16,15,17/F:m/rA:39nCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s3;s7;s10;s11;s12;s4s8;s5s9;s6s13;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,4.5104,0;-2.3886,3.3732,0;2.5995,.495,0;0,-1.75,0;1.7321,4.0104,0;-1,-1.75,0;.866,3.5104,0;-2,-1.75,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;2.8481,4.0774,0;2.3481,4.9434,0;3.0311,4.7604,0;-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;0,-2.25,0;.5,-1.75,0;1.4821,4.4434,0;1.9821,3.5774,0;-1,-2.25,0;-1,-1.25,0;.616,3.9434,0;1.116,3.0774,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;
Duplicates	DB01458_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01458_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01458_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01458_p7.sdf