CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7683_s0_t0 (3439)

Formula C₁₃H₂₁N₂O₄PS

MW 332.35

InChIKey QTPNBILFQRXLNR-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 5.3872

PSA 122.05

MR 88.6312

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.64058

PM7_Total_Energy_ev -3785.84292

PM7_Electronic_Energy_ev -26999.03918

PM7_Dipole_Debye 8.20525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 337.14

PM7_COSMO_Volue_cubic_ang 401.44

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -4.9895

PM7_Electronigativity_ev 4.9895

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 3.1318543527487734

OPENEYE_Name (2~{R})-~{N}-[ethoxy-(3-methyl-4-nitro-phenoxy)phosphinothioyl]butan-2-amine

SMILES c1cc(cc(c1[N+](=O)[O-])C)OP(=S)(NC(C)CC)OCC

Canonical_SMILES CCO[P@@](=S)(Oc1ccc(c(c1)C)[N](=O)O)N[C@@H](CC)C

InChI 1/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-12-7-8-13(15(16)17)10(3)9-12/h7-9,11H,5-6H2,1-4H3,(H,14,21)/f/h14H

InChI_3D 1S/C13H22N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-12-7-8-13(15(16)17)10(3)9-12/h7-9,11H,5-6H2,1-4H3,(H,14,21)(H,16,17)/t11-,20-/m1/s1

AuxInfo 1/1/N:8,9,7,10,11,12,2,1,3,4,13,6,5,14,15,16,17,19,18,20,21/E:(16,17)/F:m/E:m/CRV:15.5/rA:42cCCCCCCCCCCCCCNN+O-OOOPSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8;s9;s10s11;s13;s5;s15;d15;s6;s12;s14s18s19;d20;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;2.634,5.1264,0;-3.4641,5.7604,0;.634,6.1264,0;1.634,5.1264,0;-2.5981,5.2604,0;.634,5.1264,0;-.366,5.1264,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.7604,0;-1.7321,4.7604,0;-.866,4.2604,0;-1.366,3.3944,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.634,5.6264,0;2.634,4.6264,0;3.134,5.1264,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-3.8971,6.0104,0;.134,6.1264,0;1.134,6.1264,0;.634,6.6264,0;1.634,5.6264,0;1.634,4.6264,0;-2.8481,4.8274,0;-2.3481,5.6934,0;.634,4.6264,0;-.616,5.5594,0;

Duplicates ChEBI7683_s0_t0;ChEBI7683_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7683_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7683_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7683_s0_t0.sdf

Formula	C₁₃H₂₁N₂O₄PS
MW	332.35
InChIKey	QTPNBILFQRXLNR-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	5.3872
PSA	122.05
MR	88.6312
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.64058
PM7_Total_Energy_ev	-3785.84292
PM7_Electronic_Energy_ev	-26999.03918
PM7_Dipole_Debye	8.20525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	337.14
PM7_COSMO_Volue_cubic_ang	401.44
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-4.9895
PM7_Electronigativity_ev	4.9895
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	3.1318543527487734
OPENEYE_Name	(2~{R})-~{N}-[ethoxy-(3-methyl-4-nitro-phenoxy)phosphinothioyl]butan-2-amine
SMILES	c1cc(cc(c1[N+](=O)[O-])C)OP(=S)(NC(C)CC)OCC
Canonical_SMILES	CCO[P@@](=S)(Oc1ccc(c(c1)C)[N](=O)O)N[C@@H](CC)C
InChI	1/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-12-7-8-13(15(16)17)10(3)9-12/h7-9,11H,5-6H2,1-4H3,(H,14,21)/f/h14H
InChI_3D	1S/C13H22N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-12-7-8-13(15(16)17)10(3)9-12/h7-9,11H,5-6H2,1-4H3,(H,14,21)(H,16,17)/t11-,20-/m1/s1
AuxInfo	1/1/N:8,9,7,10,11,12,2,1,3,4,13,6,5,14,15,16,17,19,18,20,21/E:(16,17)/F:m/E:m/CRV:15.5/rA:42cCCCCCCCCCCCCCNN+O-OOOPSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8;s9;s10s11;s13;s5;s15;d15;s6;s12;s14s18s19;d20;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;2.634,5.1264,0;-3.4641,5.7604,0;.634,6.1264,0;1.634,5.1264,0;-2.5981,5.2604,0;.634,5.1264,0;-.366,5.1264,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.7604,0;-1.7321,4.7604,0;-.866,4.2604,0;-1.366,3.3944,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.634,5.6264,0;2.634,4.6264,0;3.134,5.1264,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-3.8971,6.0104,0;.134,6.1264,0;1.134,6.1264,0;.634,6.6264,0;1.634,5.6264,0;1.634,4.6264,0;-2.8481,4.8274,0;-2.3481,5.6934,0;.634,4.6264,0;-.616,5.5594,0;
Duplicates	ChEBI7683_s0_t0;ChEBI7683_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7683_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7683_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7683_s0_t0.sdf