CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07721 (7195)

Formula C₁₁H₁₇O₅P

MW 260.23

InChIKey GDWXALVJBAAUJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.2551

PSA 63.8

MR 64.6805

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.62141

PM7_Total_Energy_ev -3234.58344

PM7_Electronic_Energy_ev -19563.68577

PM7_Dipole_Debye 3.24417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.341

PM7_LUMO_Energy_ev -0.699

PM7_COSMO_Area_square_ang 285.78

PM7_COSMO_Volue_cubic_ang 304.06

PM7_Electron_Affinity_ev 0.699

PM7_Ionization_Energy_ev 8.341

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 2.673436273226904

OPENEYE_Name diethyl (4-methoxyphenyl) phosphate

SMILES c1cc(ccc1OC)OP(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)(Oc1ccc(cc1)OC)OCC

InChI 1/C11H17O5P/c1-4-14-17(12,15-5-2)16-11-8-6-10(13-3)7-9-11/h6-9H,4-5H2,1-3H3

InChI_3D 1S/C11H17O5P/c1-4-14-17(12,15-5-2)16-11-8-6-10(13-3)7-9-11/h6-9H,4-5H2,1-3H3

AuxInfo 1/0/N:7,8,9,10,11,1,2,3,4,5,6,12,13,15,16,14,17/E:(1,2)(4,5)(6,7)(8,9)(14,15)/rA:34nCCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8;;s5s9;s6;s10;s11;d12s14s15s16;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.4641,5.0104,0;.634,6.1085,0;.866,-1.5,0;-2.5981,4.5104,0;.134,5.2425,0;-1.366,2.6444,0;0,-1,0;0,3.0104,0;-1.7321,4.0104,0;-.366,4.3764,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.8971,5.2604,0;1.067,5.8585,0;.201,6.3585,0;.884,6.5415,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.299,5.4925,0;.567,4.9925,0;

Duplicates DB07721

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07721.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07721.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07721.sdf

Formula	C₁₁H₁₇O₅P
MW	260.23
InChIKey	GDWXALVJBAAUJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.2551
PSA	63.8
MR	64.6805
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.62141
PM7_Total_Energy_ev	-3234.58344
PM7_Electronic_Energy_ev	-19563.68577
PM7_Dipole_Debye	3.24417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.341
PM7_LUMO_Energy_ev	-0.699
PM7_COSMO_Area_square_ang	285.78
PM7_COSMO_Volue_cubic_ang	304.06
PM7_Electron_Affinity_ev	0.699
PM7_Ionization_Energy_ev	8.341
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	2.673436273226904
OPENEYE_Name	diethyl (4-methoxyphenyl) phosphate
SMILES	c1cc(ccc1OC)OP(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)(Oc1ccc(cc1)OC)OCC
InChI	1/C11H17O5P/c1-4-14-17(12,15-5-2)16-11-8-6-10(13-3)7-9-11/h6-9H,4-5H2,1-3H3
InChI_3D	1S/C11H17O5P/c1-4-14-17(12,15-5-2)16-11-8-6-10(13-3)7-9-11/h6-9H,4-5H2,1-3H3
AuxInfo	1/0/N:7,8,9,10,11,1,2,3,4,5,6,12,13,15,16,14,17/E:(1,2)(4,5)(6,7)(8,9)(14,15)/rA:34nCCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8;;s5s9;s6;s10;s11;d12s14s15s16;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.4641,5.0104,0;.634,6.1085,0;.866,-1.5,0;-2.5981,4.5104,0;.134,5.2425,0;-1.366,2.6444,0;0,-1,0;0,3.0104,0;-1.7321,4.0104,0;-.366,4.3764,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.8971,5.2604,0;1.067,5.8585,0;.201,6.3585,0;.884,6.5415,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.299,5.4925,0;.567,4.9925,0;
Duplicates	DB07721
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07721.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07721.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07721.sdf