CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13940_s0_p0 (11712)

Formula C₁₃H₂₁NO₂S

MW 255.37

InChIKey MCYCODJKXUJSAT-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 6

Unbranched_Chain 3

Chiral_Centers 1

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 2.56

logP 3.4058

PSA 69.78

MR 73.2414

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.57856

PM7_Total_Energy_ev -2833.56902

PM7_Electronic_Energy_ev -19549.90116

PM7_Dipole_Debye 1.29887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.164

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 298.04

PM7_COSMO_Volue_cubic_ang 324.46

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 8.164

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -4.2195

PM7_Electronigativity_ev 4.2195

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 2.2568361325896817

OPENEYE_Name (2~{S})-1-(4-ethylsulfanyl-2,5-dimethoxy-phenyl)propan-2-amine

SMILES c1c(c(cc(c1OC)SCC)OC)CC(C)N

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

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/t9-/m0/s1

AuxInfo 1/0/N:7,8,10,9,12,11,1,2,13,3,5,4,6,14,16,15,17/rA:38cCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7321,4.0104,0;-1,-2,0;-2.3886,3.3732,0;2.5995,.495,0;0,-1,0;.866,3.5104,0;0,-2,0;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;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-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;.433,-3.25,0;-.433,-3.25,0;

Duplicates DB13940_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13940_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13940_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13940_s0_p0.sdf

Formula	C₁₃H₂₁NO₂S
MW	255.37
InChIKey	MCYCODJKXUJSAT-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	6
Unbranched_Chain	3
Chiral_Centers	1
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	2.56
logP	3.4058
PSA	69.78
MR	73.2414
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.57856
PM7_Total_Energy_ev	-2833.56902
PM7_Electronic_Energy_ev	-19549.90116
PM7_Dipole_Debye	1.29887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.164
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	298.04
PM7_COSMO_Volue_cubic_ang	324.46
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	8.164
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-4.2195
PM7_Electronigativity_ev	4.2195
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	2.2568361325896817
OPENEYE_Name	(2~{S})-1-(4-ethylsulfanyl-2,5-dimethoxy-phenyl)propan-2-amine
SMILES	c1c(c(cc(c1OC)SCC)OC)CC(C)N
Canonical_SMILES	CCSc1cc(OC)c(cc1OC)C[C@@H](N)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
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/t9-/m0/s1
AuxInfo	1/0/N:7,8,10,9,12,11,1,2,13,3,5,4,6,14,16,15,17/rA:38cCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7321,4.0104,0;-1,-2,0;-2.3886,3.3732,0;2.5995,.495,0;0,-1,0;.866,3.5104,0;0,-2,0;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;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-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;.433,-3.25,0;-.433,-3.25,0;
Duplicates	DB13940_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13940_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13940_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13940_s0_p0.sdf