CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3903 (1552)

Formula C₁₄H₁₆ClO₅PS

MW 362.76

InChIKey BXNANOICGRISHX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

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 2.96

logP 5.0817

PSA 99.8

MR 91.111

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.64089

PM7_Total_Energy_ev -4033.28519

PM7_Electronic_Energy_ev -27267.62476

PM7_Dipole_Debye 8.23057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -1.291

PM7_COSMO_Area_square_ang 353.28

PM7_COSMO_Volue_cubic_ang 390.37

PM7_Electron_Affinity_ev 1.291

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -5.1535

PM7_Electronigativity_ev 5.1535

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 3.4380015857605177

OPENEYE_Name 3-chloro-7-diethoxyphosphinothioyloxy-4-methyl-chromen-2-one

SMILES c1cc(cc2c1c(c(c(=O)o2)Cl)C)OP(=S)(OCC)OCC

Canonical_SMILES CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC

InChI 1/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3

InChI_3D 1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3

AuxInfo 1/0/N:11,12,10,13,14,2,1,3,7,6,4,5,8,9,22,15,18,19,16,17,20,21/E:(1,2)(4,5)(17,18)/rA:38nCCCCCCCCCCCCCCOOOOOPSClHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s7;;;s11;s12;d9;s5s9;s6;s13;s14;s17s18s19;d20;s8;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;-.8795,5.5031,0;-2.8735,3.4971,0;-.8765,4.5031,0;-2.8705,2.4971,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8735,3.5031,0;-1.8705,2.5001,0;-.8705,2.5031,0;.1295,2.5061,0;4.3408,-.5059,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-1.3795,5.5016,0;-.3795,5.5046,0;-.881,6.0031,0;-3.3735,3.4956,0;-2.3735,3.4986,0;-2.875,3.9971,0;-.3765,4.5046,0;-1.3765,4.5016,0;-2.869,1.9971,0;-3.3705,2.4956,0;

Duplicates ChEBI3903

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3903.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3903.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3903.sdf

Formula	C₁₄H₁₆ClO₅PS
MW	362.76
InChIKey	BXNANOICGRISHX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
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	2.96
logP	5.0817
PSA	99.8
MR	91.111
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.64089
PM7_Total_Energy_ev	-4033.28519
PM7_Electronic_Energy_ev	-27267.62476
PM7_Dipole_Debye	8.23057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-1.291
PM7_COSMO_Area_square_ang	353.28
PM7_COSMO_Volue_cubic_ang	390.37
PM7_Electron_Affinity_ev	1.291
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-5.1535
PM7_Electronigativity_ev	5.1535
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	3.4380015857605177
OPENEYE_Name	3-chloro-7-diethoxyphosphinothioyloxy-4-methyl-chromen-2-one
SMILES	c1cc(cc2c1c(c(c(=O)o2)Cl)C)OP(=S)(OCC)OCC
Canonical_SMILES	CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC
InChI	1/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
InChI_3D	1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
AuxInfo	1/0/N:11,12,10,13,14,2,1,3,7,6,4,5,8,9,22,15,18,19,16,17,20,21/E:(1,2)(4,5)(17,18)/rA:38nCCCCCCCCCCCCCCOOOOOPSClHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s7;;;s11;s12;d9;s5s9;s6;s13;s14;s17s18s19;d20;s8;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;-.8795,5.5031,0;-2.8735,3.4971,0;-.8765,4.5031,0;-2.8705,2.4971,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8735,3.5031,0;-1.8705,2.5001,0;-.8705,2.5031,0;.1295,2.5061,0;4.3408,-.5059,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-1.3795,5.5016,0;-.3795,5.5046,0;-.881,6.0031,0;-3.3735,3.4956,0;-2.3735,3.4986,0;-2.875,3.9971,0;-.3765,4.5046,0;-1.3765,4.5016,0;-2.869,1.9971,0;-3.3705,2.4956,0;
Duplicates	ChEBI3903
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3903.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3903.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3903.sdf