CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08759 (8390)

Formula C₁₁H₂₃O₅P

MW 266.27

InChIKey OMENZZONRIXNPG-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 0.6741

PSA 118.3

MR 67.6779

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.2969

PM7_Total_Energy_ev -3316.21796

PM7_Electronic_Energy_ev -22584.81803

PM7_Dipole_Debye 1.27686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.916

PM7_LUMO_Energy_ev -0.156

PM7_COSMO_Area_square_ang 276.2

PM7_COSMO_Volue_cubic_ang 328.71

PM7_Electron_Affinity_ev 0.156

PM7_Ionization_Energy_ev 9.916

PM7_Energy_Gap_ev 9.76

PM7_Global_Hardness_ev 4.88

PM7_Global_Softness_ev 0.20491803278688525

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -1.22

PM7_Electrophilicity_ev 2.5984934426229507

OPENEYE_Name [(3~{R},4~{S},5~{S},7~{R})-4,8-dihydroxy-3,5,7-trimethyl-2-oxo-octyl]phosphinic acid

SMILES C(=O)(CP(=O)O)C(C)C(C(C)CC(C)CO)O

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

InChI 1/C11H23O5P/c1-7(5-12)4-8(2)11(14)9(3)10(13)6-17(15)16/h7-9,11-12,14,17H,4-6H2,1-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C11H23O5P/c1-7(5-12)4-8(2)11(14)9(3)10(13)6-17(15)16/h7-9,11-12,14,17H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9+,11+/m1/s1

AuxInfo 1/1/N:3,4,2,6,7,5,9,10,8,1,11,14,12,15,13,16,17/E:(15,16)/F:3,4,2,6,7,5,9,10,8,1,11,14,12,15,16,13,17/CRV:17.5/rA:40cCCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s1s2;s3s6s7;s4s6;s8s10;d1;;s7;s11;;s5d13s16;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s15;s16;s17;/rC:;.366,1.366,0;-4.4641,-.2679,0;-2.7321,.7321,0;-.5,-.866,0;-3.0981,-.634,0;-3.4641,-2,0;-.5,.866,0;-3.9641,-1.134,0;-2.2321,-.134,0;-1.366,.366,0;1,0,0;-.134,-2.2321,0;-2.9641,-2.866,0;-1.866,1.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-4.0311,-.0179,0;-4.8971,-.5179,0;-4.7141,.1651,0;-2.299,.9821,0;-3.1651,.4821,0;-2.9821,1.1651,0;-.067,-1.116,0;-.933,-.616,0;-2.8481,-1.067,0;-3.3481,-.201,0;-3.8971,-2.25,0;-3.0311,-1.75,0;-.75,1.299,0;-4.3971,-1.384,0;-1.9821,-.567,0;-1.116,-.067,0;-3.2141,-3.299,0;-1.616,1.6651,0;-1.25,-3.0311,0;-1.433,-1.4821,0;

Duplicates DB08759

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08759.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08759.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08759.sdf

Formula	C₁₁H₂₃O₅P
MW	266.27
InChIKey	OMENZZONRIXNPG-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	0.6741
PSA	118.3
MR	67.6779
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.2969
PM7_Total_Energy_ev	-3316.21796
PM7_Electronic_Energy_ev	-22584.81803
PM7_Dipole_Debye	1.27686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.916
PM7_LUMO_Energy_ev	-0.156
PM7_COSMO_Area_square_ang	276.2
PM7_COSMO_Volue_cubic_ang	328.71
PM7_Electron_Affinity_ev	0.156
PM7_Ionization_Energy_ev	9.916
PM7_Energy_Gap_ev	9.76
PM7_Global_Hardness_ev	4.88
PM7_Global_Softness_ev	0.20491803278688525
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-1.22
PM7_Electrophilicity_ev	2.5984934426229507
OPENEYE_Name	[(3~{R},4~{S},5~{S},7~{R})-4,8-dihydroxy-3,5,7-trimethyl-2-oxo-octyl]phosphinic acid
SMILES	C(=O)(CP(=O)O)C(C)C(C(C)CC(C)CO)O
Canonical_SMILES	OC[C@@H](C[C@@H]([C@@H]([C@H](C(=O)C[P@H](=O)O)C)O)C)C
InChI	1/C11H23O5P/c1-7(5-12)4-8(2)11(14)9(3)10(13)6-17(15)16/h7-9,11-12,14,17H,4-6H2,1-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C11H23O5P/c1-7(5-12)4-8(2)11(14)9(3)10(13)6-17(15)16/h7-9,11-12,14,17H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9+,11+/m1/s1
AuxInfo	1/1/N:3,4,2,6,7,5,9,10,8,1,11,14,12,15,13,16,17/E:(15,16)/F:3,4,2,6,7,5,9,10,8,1,11,14,12,15,16,13,17/CRV:17.5/rA:40cCCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s1s2;s3s6s7;s4s6;s8s10;d1;;s7;s11;;s5d13s16;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s15;s16;s17;/rC:;.366,1.366,0;-4.4641,-.2679,0;-2.7321,.7321,0;-.5,-.866,0;-3.0981,-.634,0;-3.4641,-2,0;-.5,.866,0;-3.9641,-1.134,0;-2.2321,-.134,0;-1.366,.366,0;1,0,0;-.134,-2.2321,0;-2.9641,-2.866,0;-1.866,1.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-4.0311,-.0179,0;-4.8971,-.5179,0;-4.7141,.1651,0;-2.299,.9821,0;-3.1651,.4821,0;-2.9821,1.1651,0;-.067,-1.116,0;-.933,-.616,0;-2.8481,-1.067,0;-3.3481,-.201,0;-3.8971,-2.25,0;-3.0311,-1.75,0;-.75,1.299,0;-4.3971,-1.384,0;-1.9821,-.567,0;-1.116,-.067,0;-3.2141,-3.299,0;-1.616,1.6651,0;-1.25,-3.0311,0;-1.433,-1.4821,0;
Duplicates	DB08759
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08759.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08759.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08759.sdf