CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8121 (3641)

Formula C₁₂H₁₅ClNO₄PS₂

MW 367.8

InChIKey IOUNQDKNJZEDEP-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 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 4.8867

PSA 120.8

MR 91.303

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.70528

PM7_Total_Energy_ev -3841.23714

PM7_Electronic_Energy_ev -26604.92271

PM7_Dipole_Debye 5.61514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -1.275

PM7_COSMO_Area_square_ang 326.98

PM7_COSMO_Volue_cubic_ang 395.44

PM7_Electron_Affinity_ev 1.275

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 3.354601242444594

OPENEYE_Name 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one

SMILES c1cc(cc2c1n(c(=O)o2)CSP(=S)(OCC)OCC)Cl

Canonical_SMILES CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC

InChI 1/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3

InChI_3D 1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3

AuxInfo 1/0/N:8,9,10,11,2,1,3,12,6,4,5,7,21,13,14,16,17,15,18,19,20/E:(1,2)(3,4)(16,17)/rA:36nCCCCCCCCCCCCNOOOOPSSClHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s8;s9;;s4s7s12;d7;s5s7;s10;s11;s16s17;d18;s12s18;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;4.5476,-6.0189,0;.7675,-4.0926,0;4.2387,-5.0679,0;1.7186,-3.7837,0;3.0028,-1.2636,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;3.9297,-4.1168,0;2.6696,-3.4747,0;3.6207,-3.1657,0;4.5718,-2.8567,0;3.3117,-2.2146,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;5.0232,-5.8644,0;4.0721,-6.1734,0;4.7021,-6.4945,0;.922,-4.5682,0;.613,-3.6171,0;.292,-4.2471,0;3.7631,-5.2223,0;4.7142,-4.9134,0;1.5641,-3.3081,0;1.8731,-4.2592,0;3.4783,-1.1091,0;2.5272,-1.4181,0;

Duplicates ChEBI8121

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8121.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8121.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8121.sdf

Formula	C₁₂H₁₅ClNO₄PS₂
MW	367.8
InChIKey	IOUNQDKNJZEDEP-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	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	4.8867
PSA	120.8
MR	91.303
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.70528
PM7_Total_Energy_ev	-3841.23714
PM7_Electronic_Energy_ev	-26604.92271
PM7_Dipole_Debye	5.61514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-1.275
PM7_COSMO_Area_square_ang	326.98
PM7_COSMO_Volue_cubic_ang	395.44
PM7_Electron_Affinity_ev	1.275
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	3.354601242444594
OPENEYE_Name	6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one
SMILES	c1cc(cc2c1n(c(=O)o2)CSP(=S)(OCC)OCC)Cl
Canonical_SMILES	CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC
InChI	1/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3
InChI_3D	1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3
AuxInfo	1/0/N:8,9,10,11,2,1,3,12,6,4,5,7,21,13,14,16,17,15,18,19,20/E:(1,2)(3,4)(16,17)/rA:36nCCCCCCCCCCCCNOOOOPSSClHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s8;s9;;s4s7s12;d7;s5s7;s10;s11;s16s17;d18;s12s18;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;4.5476,-6.0189,0;.7675,-4.0926,0;4.2387,-5.0679,0;1.7186,-3.7837,0;3.0028,-1.2636,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;3.9297,-4.1168,0;2.6696,-3.4747,0;3.6207,-3.1657,0;4.5718,-2.8567,0;3.3117,-2.2146,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;5.0232,-5.8644,0;4.0721,-6.1734,0;4.7021,-6.4945,0;.922,-4.5682,0;.613,-3.6171,0;.292,-4.2471,0;3.7631,-5.2223,0;4.7142,-4.9134,0;1.5641,-3.3081,0;1.8731,-4.2592,0;3.4783,-1.1091,0;2.5272,-1.4181,0;
Duplicates	ChEBI8121
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8121.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8121.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8121.sdf