CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34733_s0_t0 (11212)

Formula C₁₄H₁₄NO₄PS

MW 323.3

InChIKey AIGRXSNSLVJMEA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 4.7103

PSA 110.02

MR 86.6545

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.00509

PM7_Total_Energy_ev -3626.3102

PM7_Electronic_Energy_ev -23902.19673

PM7_Dipole_Debye 8.94278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -1.719

PM7_COSMO_Area_square_ang 320.63

PM7_COSMO_Volue_cubic_ang 363.44

PM7_Electron_Affinity_ev 1.719

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 7.325

PM7_Global_Hardness_ev 3.6625

PM7_Global_Softness_ev 0.27303754266211605

PM7_Chemical_Potential_ev -5.3815

PM7_Electronigativity_ev 5.3815

PM7_Back_Donation_Energy_ev -0.915625

PM7_Electrophilicity_ev 3.9536576450511944

OPENEYE_Name ethoxy-(4-nitrophenoxy)-phenyl-thioxo-$l^{5}-phosphane

SMILES c1ccc(cc1)P(=S)(Oc2ccc(cc2)[N+](=O)[O-])OCC

Canonical_SMILES CCO[P@@](=S)(c1ccccc1)Oc1ccc(cc1)[N](=O)O

InChI 1/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3

InChI_3D 1S/C14H15NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3,(H,16,17)/t20-/m0/s1

AuxInfo 1/0/N:13,14,1,2,3,8,9,4,5,6,7,10,11,12,15,16,17,19,18,20,21/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:15.5/rA:35cCCCCCCCCCCCCCCN+O-OOOPSHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s13;s10;s15;d15;s11;s14;s12s18s19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.8802,6.2699,0;-3.3827,5.4024,0;-1.3776,5.3994,0;-2.8801,4.5319,0;-.8675,1.5027,0;.8675,1.5027,0;-2.8802,6.267,0;-1.875,4.5259,0;0,2.0104,0;3,3.0104,0;2,3.0104,0;-3.3802,7.133,0;-4.3802,7.133,0;-2.8802,7.9991,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.6308,6.7033,0;-3.8827,5.4031,0;-.8776,5.4009,0;-3.1314,4.0996,0;-1.3012,1.7514,0;1.3012,1.7514,0;3,3.5104,0;3,2.5104,0;3.5,3.0104,0;2,2.5104,0;2,3.5104,0;

Duplicates ChEBI34733_s0_t0;ChEBI34733_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34733_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34733_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34733_s0_t0.sdf

Formula	C₁₄H₁₄NO₄PS
MW	323.3
InChIKey	AIGRXSNSLVJMEA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	4.7103
PSA	110.02
MR	86.6545
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.00509
PM7_Total_Energy_ev	-3626.3102
PM7_Electronic_Energy_ev	-23902.19673
PM7_Dipole_Debye	8.94278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-1.719
PM7_COSMO_Area_square_ang	320.63
PM7_COSMO_Volue_cubic_ang	363.44
PM7_Electron_Affinity_ev	1.719
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	7.325
PM7_Global_Hardness_ev	3.6625
PM7_Global_Softness_ev	0.27303754266211605
PM7_Chemical_Potential_ev	-5.3815
PM7_Electronigativity_ev	5.3815
PM7_Back_Donation_Energy_ev	-0.915625
PM7_Electrophilicity_ev	3.9536576450511944
OPENEYE_Name	ethoxy-(4-nitrophenoxy)-phenyl-thioxo-$l^{5}-phosphane
SMILES	c1ccc(cc1)P(=S)(Oc2ccc(cc2)[N+](=O)[O-])OCC
Canonical_SMILES	CCO[P@@](=S)(c1ccccc1)Oc1ccc(cc1)[N](=O)O
InChI	1/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3
InChI_3D	1S/C14H15NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3,(H,16,17)/t20-/m0/s1
AuxInfo	1/0/N:13,14,1,2,3,8,9,4,5,6,7,10,11,12,15,16,17,19,18,20,21/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:15.5/rA:35cCCCCCCCCCCCCCCN+O-OOOPSHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s13;s10;s15;d15;s11;s14;s12s18s19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.8802,6.2699,0;-3.3827,5.4024,0;-1.3776,5.3994,0;-2.8801,4.5319,0;-.8675,1.5027,0;.8675,1.5027,0;-2.8802,6.267,0;-1.875,4.5259,0;0,2.0104,0;3,3.0104,0;2,3.0104,0;-3.3802,7.133,0;-4.3802,7.133,0;-2.8802,7.9991,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.6308,6.7033,0;-3.8827,5.4031,0;-.8776,5.4009,0;-3.1314,4.0996,0;-1.3012,1.7514,0;1.3012,1.7514,0;3,3.5104,0;3,2.5104,0;3.5,3.0104,0;2,2.5104,0;2,3.5104,0;
Duplicates	ChEBI34733_s0_t0;ChEBI34733_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34733_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34733_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34733_s0_t0.sdf