CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28055 (7999)

Formula C₁₀H₁₆NO₃PS

MW 261.28

InChIKey XIZOTXGJXSTQDI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 4.1769

PSA 95.61

MR 69.4974

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.6475

PM7_Total_Energy_ev -2870.84867

PM7_Electronic_Energy_ev -17334.57811

PM7_Dipole_Debye 1.71791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.86

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 285.12

PM7_COSMO_Volue_cubic_ang 302.28

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 7.86

PM7_Energy_Gap_ev 7.071

PM7_Global_Hardness_ev 3.5355

PM7_Global_Softness_ev 0.282845424975251

PM7_Chemical_Potential_ev -4.3245

PM7_Electronigativity_ev 4.3245

PM7_Back_Donation_Energy_ev -0.883875

PM7_Electrophilicity_ev 2.6447886084005092

OPENEYE_Name 4-diethoxyphosphinothioyloxyaniline

SMILES c1cc(ccc1N)OP(=S)(OCC)OCC

Canonical_SMILES CCOP(=S)(Oc1ccc(cc1)N)OCC

InChI 1/C10H16NO3PS/c1-3-12-15(16,13-4-2)14-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3

InChI_3D 1S/C10H16NO3PS/c1-3-12-15(16,13-4-2)14-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,6,11,13,14,12,15,16/E:(1,2)(3,4)(5,6)(7,8)(12,13)/rA:32nCCCCCCCCCCNOOOPSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s5;s6;s9;s10;s12s13s14;d15;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.4641,5.7604,0;.634,6.8585,0;-2.5981,5.2604,0;.134,5.9925,0;0,-1,0;0,3.7604,0;-1.7321,4.7604,0;-.366,5.1264,0;-.866,4.2604,0;-1.366,3.3944,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-3.8971,6.0104,0;.201,7.1085,0;1.067,6.6085,0;.884,7.2915,0;-2.8481,4.8274,0;-2.3481,5.6934,0;.567,5.7425,0;-.299,6.2425,0;.433,-1.25,0;-.433,-1.25,0;

Duplicates ChEBI28055

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28055.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28055.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28055.sdf

Formula	C₁₀H₁₆NO₃PS
MW	261.28
InChIKey	XIZOTXGJXSTQDI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	4.1769
PSA	95.61
MR	69.4974
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.6475
PM7_Total_Energy_ev	-2870.84867
PM7_Electronic_Energy_ev	-17334.57811
PM7_Dipole_Debye	1.71791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.86
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	285.12
PM7_COSMO_Volue_cubic_ang	302.28
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	7.86
PM7_Energy_Gap_ev	7.071
PM7_Global_Hardness_ev	3.5355
PM7_Global_Softness_ev	0.282845424975251
PM7_Chemical_Potential_ev	-4.3245
PM7_Electronigativity_ev	4.3245
PM7_Back_Donation_Energy_ev	-0.883875
PM7_Electrophilicity_ev	2.6447886084005092
OPENEYE_Name	4-diethoxyphosphinothioyloxyaniline
SMILES	c1cc(ccc1N)OP(=S)(OCC)OCC
Canonical_SMILES	CCOP(=S)(Oc1ccc(cc1)N)OCC
InChI	1/C10H16NO3PS/c1-3-12-15(16,13-4-2)14-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3
InChI_3D	1S/C10H16NO3PS/c1-3-12-15(16,13-4-2)14-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,6,11,13,14,12,15,16/E:(1,2)(3,4)(5,6)(7,8)(12,13)/rA:32nCCCCCCCCCCNOOOPSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s5;s6;s9;s10;s12s13s14;d15;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.4641,5.7604,0;.634,6.8585,0;-2.5981,5.2604,0;.134,5.9925,0;0,-1,0;0,3.7604,0;-1.7321,4.7604,0;-.366,5.1264,0;-.866,4.2604,0;-1.366,3.3944,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-3.8971,6.0104,0;.201,7.1085,0;1.067,6.6085,0;.884,7.2915,0;-2.8481,4.8274,0;-2.3481,5.6934,0;.567,5.7425,0;-.299,6.2425,0;.433,-1.25,0;-.433,-1.25,0;
Duplicates	ChEBI28055
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28055.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28055.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28055.sdf