CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191112_s0 (104975)

Formula C₁₃H₂₂NO₅PS

MW 335.35

InChIKey LVNYJXIBJFXIRZ-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 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 4.3916

PSA 99.89

MR 82.7722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.5187

PM7_Total_Energy_ev -3911.21269

PM7_Electronic_Energy_ev -27535.74434

PM7_Dipole_Debye 9.22194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 339.81

PM7_COSMO_Volue_cubic_ang 386.19

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 8.475

PM7_Global_Hardness_ev 4.2375

PM7_Global_Softness_ev 0.2359882005899705

PM7_Chemical_Potential_ev -4.9125

PM7_Electronigativity_ev 4.9125

PM7_Back_Donation_Energy_ev -1.059375

PM7_Electrophilicity_ev 2.8475110619469026

OPENEYE_Name ~{N}-[ethoxy-(3-methyl-4-methylsulfonyl-phenoxy)phosphoryl]propan-2-amine

SMILES c1cc(c(cc1OP(=O)(NC(C)C)OCC)C)S(=O)(=O)C

Canonical_SMILES CCO[P@@](=O)(Oc1ccc(c(c1)C)S(=O)(=O)C)NC(C)C

InChI 1/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15)/t20-/m1/s1

AuxInfo 1/1/N:8,9,10,7,11,12,1,2,3,13,4,5,6,14,15,16,17,19,18,20,21/E:(2,3)(16,17)/F:m/E:m/CRV:21.6/rA:43cCCCCCCCCCCCCCNOOOOOPSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;;s8;s9s10;s13;;;;s5;s12;s14d15s18s19;s6s11d16d17;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.3856,2.3732,0;3.4641,-3,0;-1.634,-2.366,0;-.634,-3.366,0;-1,3.0104,0;2.5981,-2.5,0;-.634,-2.366,0;.366,-2.366,0;1.366,-.634,0;0,4.0104,0;1,3.0104,0;0,-1,0;1.7321,-2,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;3.7141,-2.567,0;3.2141,-3.433,0;3.8971,-3.25,0;-1.634,-1.866,0;-1.634,-2.866,0;-2.134,-2.366,0;-.134,-3.366,0;-1.134,-3.366,0;-.634,-3.866,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;2.8481,-2.067,0;2.3481,-2.933,0;-.634,-1.866,0;.616,-2.799,0;

Duplicates ChEBI191112_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191112_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191112_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191112_s0.sdf

Formula	C₁₃H₂₂NO₅PS
MW	335.35
InChIKey	LVNYJXIBJFXIRZ-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	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	4.3916
PSA	99.89
MR	82.7722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.5187
PM7_Total_Energy_ev	-3911.21269
PM7_Electronic_Energy_ev	-27535.74434
PM7_Dipole_Debye	9.22194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	339.81
PM7_COSMO_Volue_cubic_ang	386.19
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	8.475
PM7_Global_Hardness_ev	4.2375
PM7_Global_Softness_ev	0.2359882005899705
PM7_Chemical_Potential_ev	-4.9125
PM7_Electronigativity_ev	4.9125
PM7_Back_Donation_Energy_ev	-1.059375
PM7_Electrophilicity_ev	2.8475110619469026
OPENEYE_Name	~{N}-[ethoxy-(3-methyl-4-methylsulfonyl-phenoxy)phosphoryl]propan-2-amine
SMILES	c1cc(c(cc1OP(=O)(NC(C)C)OCC)C)S(=O)(=O)C
Canonical_SMILES	CCO[P@@](=O)(Oc1ccc(c(c1)C)S(=O)(=O)C)NC(C)C
InChI	1/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15)/t20-/m1/s1
AuxInfo	1/1/N:8,9,10,7,11,12,1,2,3,13,4,5,6,14,15,16,17,19,18,20,21/E:(2,3)(16,17)/F:m/E:m/CRV:21.6/rA:43cCCCCCCCCCCCCCNOOOOOPSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;;s8;s9s10;s13;;;;s5;s12;s14d15s18s19;s6s11d16d17;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.3856,2.3732,0;3.4641,-3,0;-1.634,-2.366,0;-.634,-3.366,0;-1,3.0104,0;2.5981,-2.5,0;-.634,-2.366,0;.366,-2.366,0;1.366,-.634,0;0,4.0104,0;1,3.0104,0;0,-1,0;1.7321,-2,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;3.7141,-2.567,0;3.2141,-3.433,0;3.8971,-3.25,0;-1.634,-1.866,0;-1.634,-2.866,0;-2.134,-2.366,0;-.134,-3.366,0;-1.134,-3.366,0;-.634,-3.866,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;2.8481,-2.067,0;2.3481,-2.933,0;-.634,-1.866,0;.616,-2.799,0;
Duplicates	ChEBI191112_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191112_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191112_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191112_s0.sdf