CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38704_s0 (12448)

Formula C₁₁H₁₆NO₄PS

MW 289.29

InChIKey YFVOXLJXJBQDEF-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 3.8111

PSA 112.68

MR 73.1879

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.21339

PM7_Total_Energy_ev -3289.28807

PM7_Electronic_Energy_ev -21523.8625

PM7_Dipole_Debye 6.1164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 291.03

PM7_COSMO_Volue_cubic_ang 327.13

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 2.8255202152043806

OPENEYE_Name isopropyl 2-[amino(methoxy)phosphinothioyl]oxybenzoate

SMILES c1ccc(c(c1)C(=O)OC(C)C)OP(=S)(N)OC

Canonical_SMILES CO[P@](=S)(Oc1ccccc1C(=O)OC(C)C)N

InChI 1/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)/f/h12H2

InChI_3D 1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)/t17-/m0/s1

AuxInfo 1/1/N:8,9,10,1,2,3,4,11,5,6,7,12,13,16,15,14,17,18/E:(1,2)/F:m/E:m/rA:34cCCCCCCCCCCCNOOOOPSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s8s9;;d7;s6;s7s11;s10;s12s14s16;d17;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.1029,2.6301,0;2.108,4.3651,0;-2.5981,5.2604,0;2.6054,3.4976,0;-.366,5.1264,0;2.5995,1.4976,0;0,3.7604,0;1.7379,3.0001,0;-1.7321,4.7604,0;-.866,4.2604,0;-1.366,3.3944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.5366,2.8788,0;2.6691,2.3814,0;3.3516,2.1963,0;1.6743,4.1164,0;2.5417,4.6138,0;1.8593,4.7988,0;-2.8481,4.8274,0;-2.3481,5.6934,0;-3.0311,5.5104,0;3.0392,3.7463,0;-.616,5.5594,0;.134,5.1264,0;

Duplicates ChEBI38704_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38704_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38704_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38704_s0.sdf

Formula	C₁₁H₁₆NO₄PS
MW	289.29
InChIKey	YFVOXLJXJBQDEF-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	3.8111
PSA	112.68
MR	73.1879
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.21339
PM7_Total_Energy_ev	-3289.28807
PM7_Electronic_Energy_ev	-21523.8625
PM7_Dipole_Debye	6.1164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	291.03
PM7_COSMO_Volue_cubic_ang	327.13
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	2.8255202152043806
OPENEYE_Name	isopropyl 2-[amino(methoxy)phosphinothioyl]oxybenzoate
SMILES	c1ccc(c(c1)C(=O)OC(C)C)OP(=S)(N)OC
Canonical_SMILES	CO[P@](=S)(Oc1ccccc1C(=O)OC(C)C)N
InChI	1/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)/f/h12H2
InChI_3D	1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)/t17-/m0/s1
AuxInfo	1/1/N:8,9,10,1,2,3,4,11,5,6,7,12,13,16,15,14,17,18/E:(1,2)/F:m/E:m/rA:34cCCCCCCCCCCCNOOOOPSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s8s9;;d7;s6;s7s11;s10;s12s14s16;d17;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.1029,2.6301,0;2.108,4.3651,0;-2.5981,5.2604,0;2.6054,3.4976,0;-.366,5.1264,0;2.5995,1.4976,0;0,3.7604,0;1.7379,3.0001,0;-1.7321,4.7604,0;-.866,4.2604,0;-1.366,3.3944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.5366,2.8788,0;2.6691,2.3814,0;3.3516,2.1963,0;1.6743,4.1164,0;2.5417,4.6138,0;1.8593,4.7988,0;-2.8481,4.8274,0;-2.3481,5.6934,0;-3.0311,5.5104,0;3.0392,3.7463,0;-.616,5.5594,0;.134,5.1264,0;
Duplicates	ChEBI38704_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38704_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38704_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38704_s0.sdf