CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06965 (6304)

Formula C₁₆H₂₇O₃P

MW 298.36

InChIKey MMTDYBZZRYOMFD-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 4.6475

PSA 56.34

MR 85.5813

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.3316

PM7_Total_Energy_ev -3394.12833

PM7_Electronic_Energy_ev -24694.52285

PM7_Dipole_Debye 3.84319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.331

PM7_LUMO_Energy_ev 0.36

PM7_COSMO_Area_square_ang 342.23

PM7_COSMO_Volue_cubic_ang 396.42

PM7_Electron_Affinity_ev -0.36

PM7_Ionization_Energy_ev 9.331

PM7_Energy_Gap_ev 9.691

PM7_Global_Hardness_ev 4.8455

PM7_Global_Softness_ev 0.20637705087194305

PM7_Chemical_Potential_ev -4.4855

PM7_Electronigativity_ev 4.4855

PM7_Back_Donation_Energy_ev -1.211375

PM7_Electrophilicity_ev 2.076123232896502

OPENEYE_Name hexyl-[(2~{R})-2-methyl-3-phenyl-propoxy]phosphinic acid

SMILES c1ccc(cc1)CC(C)COP(=O)(CCCCCC)O

Canonical_SMILES CCCCCC[P@@](=O)(OC[C@@H](Cc1ccccc1)C)O

InChI 1/C16H27O3P/c1-3-4-5-9-12-20(17,18)19-14-15(2)13-16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H27O3P/c1-3-4-5-9-12-20(17,18)19-14-15(2)13-16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,17,18)/t15-/m1/s1

AuxInfo 1/1/N:7,8,10,11,12,1,2,3,13,4,5,15,9,14,16,6,17,18,19,20/E:(7,8)(10,11)(17,18)/F:7,8,10,11,12,1,2,3,13,4,5,15,9,14,16,6,18,17,19,20/E:(7,8)(10,11)/rA:47cCCCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s10;s11;s12;;s13;s8s9s14;;;s14;s15d17s18s19;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4,9.0104,0;-1,4.0104,0;0,3.0104,0;-3,9.0104,0;-2,9.0104,0;-1,9.0104,0;0,9.0104,0;0,5.0104,0;0,8.0104,0;0,4.0104,0;-1,7.0104,0;1,7.0104,0;0,6.0104,0;0,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,9.5104,0;-4,8.5104,0;-4.5,9.0104,0;-1,4.5104,0;-1,3.5104,0;-1.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;-3,8.5104,0;-3,9.5104,0;-2,8.5104,0;-2,9.5104,0;-1,8.5104,0;-1,9.5104,0;.5,9.0104,0;0,9.5104,0;.5,5.0104,0;-.5,5.0104,0;-.5,8.0104,0;.5,8.0104,0;.5,4.0104,0;1.25,6.5774,0;

Duplicates DB06965;DB06966

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06965.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06965.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06965.sdf

Formula	C₁₆H₂₇O₃P
MW	298.36
InChIKey	MMTDYBZZRYOMFD-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	4.6475
PSA	56.34
MR	85.5813
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.3316
PM7_Total_Energy_ev	-3394.12833
PM7_Electronic_Energy_ev	-24694.52285
PM7_Dipole_Debye	3.84319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.331
PM7_LUMO_Energy_ev	0.36
PM7_COSMO_Area_square_ang	342.23
PM7_COSMO_Volue_cubic_ang	396.42
PM7_Electron_Affinity_ev	-0.36
PM7_Ionization_Energy_ev	9.331
PM7_Energy_Gap_ev	9.691
PM7_Global_Hardness_ev	4.8455
PM7_Global_Softness_ev	0.20637705087194305
PM7_Chemical_Potential_ev	-4.4855
PM7_Electronigativity_ev	4.4855
PM7_Back_Donation_Energy_ev	-1.211375
PM7_Electrophilicity_ev	2.076123232896502
OPENEYE_Name	hexyl-[(2~{R})-2-methyl-3-phenyl-propoxy]phosphinic acid
SMILES	c1ccc(cc1)CC(C)COP(=O)(CCCCCC)O
Canonical_SMILES	CCCCCC[P@@](=O)(OC[C@@H](Cc1ccccc1)C)O
InChI	1/C16H27O3P/c1-3-4-5-9-12-20(17,18)19-14-15(2)13-16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H27O3P/c1-3-4-5-9-12-20(17,18)19-14-15(2)13-16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,17,18)/t15-/m1/s1
AuxInfo	1/1/N:7,8,10,11,12,1,2,3,13,4,5,15,9,14,16,6,17,18,19,20/E:(7,8)(10,11)(17,18)/F:7,8,10,11,12,1,2,3,13,4,5,15,9,14,16,6,18,17,19,20/E:(7,8)(10,11)/rA:47cCCCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s10;s11;s12;;s13;s8s9s14;;;s14;s15d17s18s19;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4,9.0104,0;-1,4.0104,0;0,3.0104,0;-3,9.0104,0;-2,9.0104,0;-1,9.0104,0;0,9.0104,0;0,5.0104,0;0,8.0104,0;0,4.0104,0;-1,7.0104,0;1,7.0104,0;0,6.0104,0;0,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,9.5104,0;-4,8.5104,0;-4.5,9.0104,0;-1,4.5104,0;-1,3.5104,0;-1.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;-3,8.5104,0;-3,9.5104,0;-2,8.5104,0;-2,9.5104,0;-1,8.5104,0;-1,9.5104,0;.5,9.0104,0;0,9.5104,0;.5,5.0104,0;-.5,5.0104,0;-.5,8.0104,0;.5,8.0104,0;.5,4.0104,0;1.25,6.5774,0;
Duplicates	DB06965;DB06966
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06965.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06965.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06965.sdf