CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188855_s0 (103137)

Formula C₂₀H₂₇O₄P

MW 362.4

InChIKey CGSLYBDCEGBZCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.72

logP 6.4855

PSA 54.57

MR 102.345

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.2899

PM7_Total_Energy_ev -4180.26699

PM7_Electronic_Energy_ev -33275.9872

PM7_Dipole_Debye 2.9839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 387.7

PM7_COSMO_Volue_cubic_ang 457.48

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -4.987

PM7_Electronigativity_ev 4.987

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 3.157715718638903

OPENEYE_Name [(2~{R})-2-ethylhexyl] diphenyl phosphate

SMILES c1ccc(cc1)OP(=O)(Oc2ccccc2)OCC(CC)CCCC

Canonical_SMILES CCCC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)CC

InChI 1/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3

InChI_3D 1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3/t18-/m1/s1

AuxInfo 1/0/N:13,14,15,16,17,1,2,3,4,5,6,18,7,8,9,10,19,20,11,12,21,24,22,23,25/E:(6,7)(8,9,10,11)(13,14,15,16)(19,20)(23,24)/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s15;s17;;s16s18s19;;s11;s12;s19;d21s22s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;4.9887,2.1302,0;-.8675,.4975,0;.8675,.4975,0;4.1241,1.6277,0;4.9916,3.1302,0;-.8675,1.5027,0;.8675,1.5027,0;3.2535,2.1303,0;4.121,3.6328,0;0,2.0104,0;3.2476,3.1354,0;-2.634,9.5726,0;-2.366,5.1085,0;-2.134,8.7066,0;-1.5,5.6085,0;-1.634,7.8405,0;-1.134,6.9745,0;-.134,5.2425,0;-.634,6.1085,0;1.366,2.6444,0;0,3.0104,0;1.7321,4.0104,0;.366,4.3764,0;.866,3.5104,0;0,-.5,0;5.4217,1.8802,0;-1.3001,.2469,0;1.3001,.2469,0;4.1248,1.1277,0;5.4249,3.3796,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8213,1.879,0;4.1225,4.1328,0;-3.067,9.3226,0;-2.201,9.8226,0;-2.884,10.0056,0;-2.616,5.5415,0;-2.116,4.6755,0;-2.799,4.8585,0;-1.701,8.9566,0;-2.567,8.4566,0;-1.25,5.1755,0;-1.75,6.0415,0;-1.201,8.0905,0;-2.067,7.5905,0;-.701,7.2245,0;-1.567,6.7245,0;-.567,4.9925,0;.299,5.4925,0;-.201,6.3585,0;

Duplicates ChEBI188855_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188855_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188855_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188855_s0.sdf

Formula	C₂₀H₂₇O₄P
MW	362.4
InChIKey	CGSLYBDCEGBZCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.72
logP	6.4855
PSA	54.57
MR	102.345
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.2899
PM7_Total_Energy_ev	-4180.26699
PM7_Electronic_Energy_ev	-33275.9872
PM7_Dipole_Debye	2.9839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	387.7
PM7_COSMO_Volue_cubic_ang	457.48
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-4.987
PM7_Electronigativity_ev	4.987
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	3.157715718638903
OPENEYE_Name	[(2~{R})-2-ethylhexyl] diphenyl phosphate
SMILES	c1ccc(cc1)OP(=O)(Oc2ccccc2)OCC(CC)CCCC
Canonical_SMILES	CCCC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)CC
InChI	1/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3
InChI_3D	1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3/t18-/m1/s1
AuxInfo	1/0/N:13,14,15,16,17,1,2,3,4,5,6,18,7,8,9,10,19,20,11,12,21,24,22,23,25/E:(6,7)(8,9,10,11)(13,14,15,16)(19,20)(23,24)/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s15;s17;;s16s18s19;;s11;s12;s19;d21s22s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;4.9887,2.1302,0;-.8675,.4975,0;.8675,.4975,0;4.1241,1.6277,0;4.9916,3.1302,0;-.8675,1.5027,0;.8675,1.5027,0;3.2535,2.1303,0;4.121,3.6328,0;0,2.0104,0;3.2476,3.1354,0;-2.634,9.5726,0;-2.366,5.1085,0;-2.134,8.7066,0;-1.5,5.6085,0;-1.634,7.8405,0;-1.134,6.9745,0;-.134,5.2425,0;-.634,6.1085,0;1.366,2.6444,0;0,3.0104,0;1.7321,4.0104,0;.366,4.3764,0;.866,3.5104,0;0,-.5,0;5.4217,1.8802,0;-1.3001,.2469,0;1.3001,.2469,0;4.1248,1.1277,0;5.4249,3.3796,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8213,1.879,0;4.1225,4.1328,0;-3.067,9.3226,0;-2.201,9.8226,0;-2.884,10.0056,0;-2.616,5.5415,0;-2.116,4.6755,0;-2.799,4.8585,0;-1.701,8.9566,0;-2.567,8.4566,0;-1.25,5.1755,0;-1.75,6.0415,0;-1.201,8.0905,0;-2.067,7.5905,0;-.701,7.2245,0;-1.567,6.7245,0;-.567,4.9925,0;.299,5.4925,0;-.201,6.3585,0;
Duplicates	ChEBI188855_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188855_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188855_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188855_s0.sdf