CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01458_p0 (1639)

Formula C₁₃H₂₁NO₂S

MW 255.37

InChIKey OLEVEPDJOFPJTF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.4074

PSA 69.78

MR 73.2414

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.39074

PM7_Total_Energy_ev -2833.54118

PM7_Electronic_Energy_ev -19189.97698

PM7_Dipole_Debye 1.12414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.19

PM7_LUMO_Energy_ev -0.31

PM7_COSMO_Area_square_ang 304.96

PM7_COSMO_Volue_cubic_ang 323.62

PM7_Electron_Affinity_ev 0.31

PM7_Ionization_Energy_ev 8.19

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -4.25

PM7_Electronigativity_ev 4.25

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 2.292195431472081

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

SMILES c1c(c(cc(c1OC)SCCC)OC)CCN

Canonical_SMILES CCCSc1cc(OC)c(cc1OC)CCN

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

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

AuxInfo 1/0/N:7,9,8,11,10,12,13,1,2,3,5,4,6,14,16,15,17/rA:38nCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/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;/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,-1,0;1.7321,4.0104,0;0,-2,0;.866,3.5104,0;0,-3,0;-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;.5,-1,0;-.5,-1,0;1.4821,4.4434,0;1.9821,3.5774,0;.5,-2,0;-.5,-2,0;.616,3.9434,0;1.116,3.0774,0;.433,-3.25,0;-.433,-3.25,0;

Duplicates DB01458_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01458_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01458_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01458_p0.sdf

Formula	C₁₃H₂₁NO₂S
MW	255.37
InChIKey	OLEVEPDJOFPJTF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.4074
PSA	69.78
MR	73.2414
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.39074
PM7_Total_Energy_ev	-2833.54118
PM7_Electronic_Energy_ev	-19189.97698
PM7_Dipole_Debye	1.12414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.19
PM7_LUMO_Energy_ev	-0.31
PM7_COSMO_Area_square_ang	304.96
PM7_COSMO_Volue_cubic_ang	323.62
PM7_Electron_Affinity_ev	0.31
PM7_Ionization_Energy_ev	8.19
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-4.25
PM7_Electronigativity_ev	4.25
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	2.292195431472081
OPENEYE_Name	2-(2,5-dimethoxy-4-propylsulfanyl-phenyl)ethanamine
SMILES	c1c(c(cc(c1OC)SCCC)OC)CCN
Canonical_SMILES	CCCSc1cc(OC)c(cc1OC)CCN
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
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
AuxInfo	1/0/N:7,9,8,11,10,12,13,1,2,3,5,4,6,14,16,15,17/rA:38nCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/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;/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,-1,0;1.7321,4.0104,0;0,-2,0;.866,3.5104,0;0,-3,0;-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;.5,-1,0;-.5,-1,0;1.4821,4.4434,0;1.9821,3.5774,0;.5,-2,0;-.5,-2,0;.616,3.9434,0;1.116,3.0774,0;.433,-3.25,0;-.433,-3.25,0;
Duplicates	DB01458_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01458_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01458_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01458_p0.sdf