CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188856 (103138)

Formula C₁₉H₂₃O₅P

MW 362.36

InChIKey RPYWGERLOVLJMD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.3136

PSA 82.64

MR 97.8143

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.85195

PM7_Total_Energy_ev -4297.95067

PM7_Electronic_Energy_ev -33860.28085

PM7_Dipole_Debye 2.53105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 366.15

PM7_COSMO_Volue_cubic_ang 431.57

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 3.0141002743826393

OPENEYE_Name (3~{R},4~{S})-1-diphenoxyphosphoryl-4-hydroxy-3-methyl-hexan-2-one

SMILES c1ccc(cc1)OP(=O)(CC(=O)C(C)C(CC)O)Oc2ccccc2

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

InChI 1/C19H23O5P/c1-3-18(20)15(2)19(21)14-25(22,23-16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-13,15,18,20H,3,14H2,1-2H3

InChI_3D 1S/C19H23O5P/c1-3-18(20)15(2)19(21)14-25(22,23-16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-13,15,18,20H,3,14H2,1-2H3/t15-,18+/m1/s1

AuxInfo 1/0/N:14,15,17,1,2,3,4,5,6,7,8,9,10,16,18,11,12,19,13,22,20,21,23,24,25/E:(4,5)(6,7,8,9)(10,11,12,13)(16,17)(23,24)/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;s14;s13s15;s17s18;d13;;s19;s11;s12;s16d21s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s22;/rC:;5.1264,3.3944,0;-.8675,.4975,0;.8675,.4975,0;4.6289,4.2619,0;4.6289,2.5269,0;-.8675,1.5027,0;.8675,1.5027,0;3.6237,4.2619,0;3.6237,2.5269,0;0,2.0104,0;3.116,3.3944,0;-.134,5.9925,0;-1.134,8.9925,0;-1.134,4.9925,0;.366,5.1264,0;-1.134,7.9925,0;-1.134,5.9925,0;-1.134,6.9925,0;.366,6.8585,0;1.7321,4.7604,0;-2.134,6.9925,0;0,3.7604,0;1.366,3.3944,0;.866,4.2604,0;0,-.5,0;5.6264,3.3944,0;-1.3001,.2469,0;1.3001,.2469,0;4.8796,4.6945,0;4.8796,2.0942,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.375,4.6956,0;3.375,2.0931,0;-.634,8.9925,0;-1.634,8.9925,0;-1.134,9.4925,0;-.634,4.9925,0;-1.634,4.9925,0;-1.134,4.4925,0;-.067,4.8764,0;.799,5.3764,0;-1.634,7.9925,0;-.634,7.9925,0;-1.634,5.9925,0;-.634,6.9925,0;-2.384,7.4255,0;

Duplicates ChEBI188856

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188856.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188856.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188856.sdf

Formula	C₁₉H₂₃O₅P
MW	362.36
InChIKey	RPYWGERLOVLJMD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.3136
PSA	82.64
MR	97.8143
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.85195
PM7_Total_Energy_ev	-4297.95067
PM7_Electronic_Energy_ev	-33860.28085
PM7_Dipole_Debye	2.53105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	366.15
PM7_COSMO_Volue_cubic_ang	431.57
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	3.0141002743826393
OPENEYE_Name	(3~{R},4~{S})-1-diphenoxyphosphoryl-4-hydroxy-3-methyl-hexan-2-one
SMILES	c1ccc(cc1)OP(=O)(CC(=O)C(C)C(CC)O)Oc2ccccc2
Canonical_SMILES	CC[C@@H]([C@H](C(=O)CP(=O)(Oc1ccccc1)Oc1ccccc1)C)O
InChI	1/C19H23O5P/c1-3-18(20)15(2)19(21)14-25(22,23-16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-13,15,18,20H,3,14H2,1-2H3
InChI_3D	1S/C19H23O5P/c1-3-18(20)15(2)19(21)14-25(22,23-16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-13,15,18,20H,3,14H2,1-2H3/t15-,18+/m1/s1
AuxInfo	1/0/N:14,15,17,1,2,3,4,5,6,7,8,9,10,16,18,11,12,19,13,22,20,21,23,24,25/E:(4,5)(6,7,8,9)(10,11,12,13)(16,17)(23,24)/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;s14;s13s15;s17s18;d13;;s19;s11;s12;s16d21s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s22;/rC:;5.1264,3.3944,0;-.8675,.4975,0;.8675,.4975,0;4.6289,4.2619,0;4.6289,2.5269,0;-.8675,1.5027,0;.8675,1.5027,0;3.6237,4.2619,0;3.6237,2.5269,0;0,2.0104,0;3.116,3.3944,0;-.134,5.9925,0;-1.134,8.9925,0;-1.134,4.9925,0;.366,5.1264,0;-1.134,7.9925,0;-1.134,5.9925,0;-1.134,6.9925,0;.366,6.8585,0;1.7321,4.7604,0;-2.134,6.9925,0;0,3.7604,0;1.366,3.3944,0;.866,4.2604,0;0,-.5,0;5.6264,3.3944,0;-1.3001,.2469,0;1.3001,.2469,0;4.8796,4.6945,0;4.8796,2.0942,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.375,4.6956,0;3.375,2.0931,0;-.634,8.9925,0;-1.634,8.9925,0;-1.134,9.4925,0;-.634,4.9925,0;-1.634,4.9925,0;-1.134,4.4925,0;-.067,4.8764,0;.799,5.3764,0;-1.634,7.9925,0;-.634,7.9925,0;-1.634,5.9925,0;-.634,6.9925,0;-2.384,7.4255,0;
Duplicates	ChEBI188856
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188856.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188856.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188856.sdf