CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07849_p7 (7342)

Formula C₁₂H₂₅NO₂S

MW 247.4

InChIKey NYQGIUKEPYHDNY-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 12

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 2.1653

PSA 90.24

MR 73.1259

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.84473

PM7_Total_Energy_ev -2765.29662

PM7_Electronic_Energy_ev -17645.22439

PM7_Dipole_Debye 10.73295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.246

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 315.32

PM7_COSMO_Volue_cubic_ang 335.92

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 9.246

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 3.0417990523304326

OPENEYE_Name (2~{R})-2-azaniumyl-3-nonylsulfanyl-propanoate

SMILES C(=O)(C(CSCCCCCCCCC)[NH3+])[O-]

Canonical_SMILES CCCCCCCCCSC[C@@H](C(=O)O)[NH3+]

InChI 1/C12H25NO2S/c1-2-3-4-5-6-7-8-9-16-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/f/h13H

InChI_3D 1S/C12H25NO2S/c1-2-3-4-5-6-7-8-9-16-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/p+1/t11-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,1,13,14,15,16/E:(14,15)/F:m/E:m/rA:41cCCCCCCCCCCCCN+OO-SHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;;s1s11;s12;d1;s1;s10s11;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;/rC:;9.0263,-6.366,0;8.1603,-5.866,0;7.2942,-5.366,0;6.4282,-4.866,0;5.5622,-4.366,0;4.6962,-3.866,0;3.8301,-3.366,0;2.9641,-2.866,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;9.2763,-5.933,0;8.7763,-6.799,0;9.4593,-6.616,0;7.9103,-6.299,0;8.4103,-5.433,0;7.0442,-5.799,0;7.5442,-4.933,0;6.1782,-5.299,0;6.6782,-4.433,0;5.3122,-4.799,0;5.8122,-3.933,0;4.4462,-4.299,0;4.9462,-3.433,0;3.5801,-3.799,0;4.0801,-2.933,0;2.7141,-3.299,0;3.2141,-2.433,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB07849_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07849_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07849_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07849_p7.sdf

Formula	C₁₂H₂₅NO₂S
MW	247.4
InChIKey	NYQGIUKEPYHDNY-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	12
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	2.1653
PSA	90.24
MR	73.1259
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.84473
PM7_Total_Energy_ev	-2765.29662
PM7_Electronic_Energy_ev	-17645.22439
PM7_Dipole_Debye	10.73295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.246
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	315.32
PM7_COSMO_Volue_cubic_ang	335.92
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	9.246
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	3.0417990523304326
OPENEYE_Name	(2~{R})-2-azaniumyl-3-nonylsulfanyl-propanoate
SMILES	C(=O)(C(CSCCCCCCCCC)[NH3+])[O-]
Canonical_SMILES	CCCCCCCCCSC[C@@H](C(=O)O)[NH3+]
InChI	1/C12H25NO2S/c1-2-3-4-5-6-7-8-9-16-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/f/h13H
InChI_3D	1S/C12H25NO2S/c1-2-3-4-5-6-7-8-9-16-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/p+1/t11-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,1,13,14,15,16/E:(14,15)/F:m/E:m/rA:41cCCCCCCCCCCCCN+OO-SHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;;s1s11;s12;d1;s1;s10s11;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;/rC:;9.0263,-6.366,0;8.1603,-5.866,0;7.2942,-5.366,0;6.4282,-4.866,0;5.5622,-4.366,0;4.6962,-3.866,0;3.8301,-3.366,0;2.9641,-2.866,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;9.2763,-5.933,0;8.7763,-6.799,0;9.4593,-6.616,0;7.9103,-6.299,0;8.4103,-5.433,0;7.0442,-5.799,0;7.5442,-4.933,0;6.1782,-5.299,0;6.6782,-4.433,0;5.3122,-4.799,0;5.8122,-3.933,0;4.4462,-4.299,0;4.9462,-3.433,0;3.5801,-3.799,0;4.0801,-2.933,0;2.7141,-3.299,0;3.2141,-2.433,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB07849_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07849_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07849_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07849_p7.sdf