CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38864_s0 (12521)

Formula C₁₀H₂₀NO₄PS

MW 281.31

InChIKey BZNDWPRGXNILMS-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 3.3803

PSA 98.69

MR 71.5347

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.69622

PM7_Total_Energy_ev -3220.07871

PM7_Electronic_Energy_ev -20506.42643

PM7_Dipole_Debye 5.25047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -1.387

PM7_COSMO_Area_square_ang 311.04

PM7_COSMO_Volue_cubic_ang 341.07

PM7_Electron_Affinity_ev 1.387

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -5.0425

PM7_Electronigativity_ev 5.0425

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 3.4778834974695663

OPENEYE_Name isopropyl (~{E})-3-[ethylamino(methoxy)phosphinothioyl]oxybut-2-enoate

SMILES C(=C(C)OP(=S)(NCC)OC)C(=O)OC(C)C

Canonical_SMILES CCN[P@@](=S)(O/C(=C/C(=O)OC(C)C)/C)OC

InChI 1/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/f/h11H

InChI_3D 1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+/t16-/m0/s1

AuxInfo 1/1/N:5,6,7,4,8,9,1,10,2,3,11,12,15,14,13,16,17/E:(2,3)/F:m/E:m/rA:37cCCCCCCCCCCNOOOOPSHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s5;s6s7;s9;d3;s2;s3s10;s8;s11s13s15;d16;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;3,-3.4641,0;-2.5,2.5981,0;-1.134,2.2321,0;1,-3.7321,0;2.5,-2.5981,0;-2,1.7321,0;2,-1.7321,0;0,1.7321,0;0,-1.7321,0;-1.5,.866,0;1,-2.7321,0;1,-1.7321,0;1,-.7321,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;3.433,-3.2141,0;2.567,-3.7141,0;3.25,-3.8971,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.75,3.0311,0;-.884,1.799,0;-1.384,2.6651,0;-.701,2.4821,0;1.5,-3.7321,0;.5,-3.7321,0;1,-4.2321,0;2.067,-2.8481,0;2.933,-2.3481,0;-2.433,1.4821,0;2.25,-1.299,0;

Duplicates ChEBI38864_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38864_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38864_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38864_s0.sdf

Formula	C₁₀H₂₀NO₄PS
MW	281.31
InChIKey	BZNDWPRGXNILMS-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	3.3803
PSA	98.69
MR	71.5347
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.69622
PM7_Total_Energy_ev	-3220.07871
PM7_Electronic_Energy_ev	-20506.42643
PM7_Dipole_Debye	5.25047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-1.387
PM7_COSMO_Area_square_ang	311.04
PM7_COSMO_Volue_cubic_ang	341.07
PM7_Electron_Affinity_ev	1.387
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-5.0425
PM7_Electronigativity_ev	5.0425
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	3.4778834974695663
OPENEYE_Name	isopropyl (~{E})-3-[ethylamino(methoxy)phosphinothioyl]oxybut-2-enoate
SMILES	C(=C(C)OP(=S)(NCC)OC)C(=O)OC(C)C
Canonical_SMILES	CCN[P@@](=S)(O/C(=C/C(=O)OC(C)C)/C)OC
InChI	1/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/f/h11H
InChI_3D	1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+/t16-/m0/s1
AuxInfo	1/1/N:5,6,7,4,8,9,1,10,2,3,11,12,15,14,13,16,17/E:(2,3)/F:m/E:m/rA:37cCCCCCCCCCCNOOOOPSHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s5;s6s7;s9;d3;s2;s3s10;s8;s11s13s15;d16;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;3,-3.4641,0;-2.5,2.5981,0;-1.134,2.2321,0;1,-3.7321,0;2.5,-2.5981,0;-2,1.7321,0;2,-1.7321,0;0,1.7321,0;0,-1.7321,0;-1.5,.866,0;1,-2.7321,0;1,-1.7321,0;1,-.7321,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;3.433,-3.2141,0;2.567,-3.7141,0;3.25,-3.8971,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.75,3.0311,0;-.884,1.799,0;-1.384,2.6651,0;-.701,2.4821,0;1.5,-3.7321,0;.5,-3.7321,0;1,-4.2321,0;2.067,-2.8481,0;2.933,-2.3481,0;-2.433,1.4821,0;2.25,-1.299,0;
Duplicates	ChEBI38864_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38864_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38864_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38864_s0.sdf