CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188575_s0 (102880)

Formula C₂₃H₂₅O₄P

MW 396.42

InChIKey JJWCVFXDSLZJSS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 2

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 6.03

logP 6.1759

PSA 54.57

MR 111.529

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.46868

PM7_Total_Energy_ev -4520.97314

PM7_Electronic_Energy_ev -39668.67692

PM7_Dipole_Debye 2.43942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev -0.401

PM7_COSMO_Area_square_ang 366.19

PM7_COSMO_Volue_cubic_ang 495.75

PM7_Electron_Affinity_ev 0.401

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -4.8655

PM7_Electronigativity_ev 4.8655

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 2.6512588475753165

OPENEYE_Name dibenzyl [(1~{R})-1-methyl-2-phenyl-ethyl] phosphate

SMILES c1ccc(cc1)CC(C)OP(=O)(OCc2ccccc2)OCc3ccccc3

Canonical_SMILES C[C@@H](OP(=O)(OCc1ccccc1)OCc1ccccc1)Cc1ccccc1

InChI 1/C23H25O4P/c1-20(17-21-11-5-2-6-12-21)27-28(24,25-18-22-13-7-3-8-14-22)26-19-23-15-9-4-10-16-23/h2-16,20H,17-19H2,1H3

InChI_3D 1S/C23H25O4P/c1-20(17-21-11-5-2-6-12-21)27-28(24,25-18-22-13-7-3-8-14-22)26-19-23-15-9-4-10-16-23/h2-16,20H,17-19H2,1H3/t20-/m1/s1

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,20,21,22,23,16,17,18,24,25,26,27,28/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)(22,23)(25,26)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s16;s17;s18;s19s20;;s21;s22;s23;d24s25s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:;4.0104,5.0104,0;-6.0104,5.0104,0;-.8675,.4975,0;.8675,.4975,0;3.5129,4.1429,0;3.5129,5.8779,0;-5.5129,5.8779,0;-5.5129,4.1429,0;-.8675,1.5027,0;.8675,1.5027,0;2.5077,4.1429,0;2.5077,5.8779,0;-4.5077,5.8779,0;-4.5077,4.1429,0;0,2.0104,0;2,5.0104,0;-4,5.0104,0;-2,3.0104,0;0,3.0104,0;1,5.0104,0;-3,5.0104,0;-1,3.0104,0;-1,6.0104,0;0,5.0104,0;-2,5.0104,0;-1,4.0104,0;-1,5.0104,0;0,-.5,0;4.5104,5.0104,0;-6.5104,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.7635,3.7103,0;3.7635,6.3106,0;-5.7635,6.3105,0;-5.7635,3.7102,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.259,3.7092,0;2.259,6.3116,0;-4.259,6.3116,0;-4.259,3.7092,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;1,4.5104,0;1,5.5104,0;-3,5.5104,0;-3,4.5104,0;-1,2.5104,0;

Duplicates ChEBI188575_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188575_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188575_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188575_s0.sdf

Formula	C₂₃H₂₅O₄P
MW	396.42
InChIKey	JJWCVFXDSLZJSS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	2
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	6.03
logP	6.1759
PSA	54.57
MR	111.529
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.46868
PM7_Total_Energy_ev	-4520.97314
PM7_Electronic_Energy_ev	-39668.67692
PM7_Dipole_Debye	2.43942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	-0.401
PM7_COSMO_Area_square_ang	366.19
PM7_COSMO_Volue_cubic_ang	495.75
PM7_Electron_Affinity_ev	0.401
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-4.8655
PM7_Electronigativity_ev	4.8655
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	2.6512588475753165
OPENEYE_Name	dibenzyl [(1~{R})-1-methyl-2-phenyl-ethyl] phosphate
SMILES	c1ccc(cc1)CC(C)OP(=O)(OCc2ccccc2)OCc3ccccc3
Canonical_SMILES	C[C@@H](OP(=O)(OCc1ccccc1)OCc1ccccc1)Cc1ccccc1
InChI	1/C23H25O4P/c1-20(17-21-11-5-2-6-12-21)27-28(24,25-18-22-13-7-3-8-14-22)26-19-23-15-9-4-10-16-23/h2-16,20H,17-19H2,1H3
InChI_3D	1S/C23H25O4P/c1-20(17-21-11-5-2-6-12-21)27-28(24,25-18-22-13-7-3-8-14-22)26-19-23-15-9-4-10-16-23/h2-16,20H,17-19H2,1H3/t20-/m1/s1
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,20,21,22,23,16,17,18,24,25,26,27,28/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)(22,23)(25,26)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s16;s17;s18;s19s20;;s21;s22;s23;d24s25s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:;4.0104,5.0104,0;-6.0104,5.0104,0;-.8675,.4975,0;.8675,.4975,0;3.5129,4.1429,0;3.5129,5.8779,0;-5.5129,5.8779,0;-5.5129,4.1429,0;-.8675,1.5027,0;.8675,1.5027,0;2.5077,4.1429,0;2.5077,5.8779,0;-4.5077,5.8779,0;-4.5077,4.1429,0;0,2.0104,0;2,5.0104,0;-4,5.0104,0;-2,3.0104,0;0,3.0104,0;1,5.0104,0;-3,5.0104,0;-1,3.0104,0;-1,6.0104,0;0,5.0104,0;-2,5.0104,0;-1,4.0104,0;-1,5.0104,0;0,-.5,0;4.5104,5.0104,0;-6.5104,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.7635,3.7103,0;3.7635,6.3106,0;-5.7635,6.3105,0;-5.7635,3.7102,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.259,3.7092,0;2.259,6.3116,0;-4.259,6.3116,0;-4.259,3.7092,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;1,4.5104,0;1,5.5104,0;-3,5.5104,0;-3,4.5104,0;-1,2.5104,0;
Duplicates	ChEBI188575_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188575_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188575_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188575_s0.sdf