CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02138 (2397)

Formula C₁₂H₁₉O₃P

MW 242.25

InChIKey QKGBKPZAXXBLJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.7611

PSA 45.34

MR 66.4355

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.34621

PM7_Total_Energy_ev -2793.90613

PM7_Electronic_Energy_ev -17382.27319

PM7_Dipole_Debye 4.15968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev 0.077

PM7_COSMO_Area_square_ang 279.19

PM7_COSMO_Volue_cubic_ang 303.63

PM7_Electron_Affinity_ev -0.077

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 8.992

PM7_Global_Hardness_ev 4.496

PM7_Global_Softness_ev 0.22241992882562278

PM7_Chemical_Potential_ev -4.419

PM7_Electronigativity_ev 4.419

PM7_Back_Donation_Energy_ev -1.124

PM7_Electrophilicity_ev 2.1716593638790034

OPENEYE_Name 1-(diethoxyphosphorylmethyl)-4-methyl-benzene

SMILES c1cc(ccc1C)CP(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)(Cc1ccc(cc1)C)OCC

InChI 1/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3

InChI_3D 1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3

AuxInfo 1/0/N:8,9,7,11,12,1,2,3,4,10,5,6,13,14,15,16/E:(1,2)(4,5)(6,7)(8,9)(14,15)/rA:35nCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6;s8;s9;;s11;s12;s10d13s14s15;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;3,4.0104,0;-1,6.0104,0;0,3.0104,0;2,4.0104,0;0,6.0104,0;-1,4.0104,0;1,4.0104,0;0,5.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;3,4.5104,0;3,3.5104,0;3.5,4.0104,0;-1,5.5104,0;-1,6.5104,0;-1.5,6.0104,0;-.5,3.0104,0;.5,3.0104,0;2,3.5104,0;2,4.5104,0;.5,6.0104,0;0,6.5104,0;

Duplicates DB02138

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02138.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02138.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02138.sdf

Formula	C₁₂H₁₉O₃P
MW	242.25
InChIKey	QKGBKPZAXXBLJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.7611
PSA	45.34
MR	66.4355
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.34621
PM7_Total_Energy_ev	-2793.90613
PM7_Electronic_Energy_ev	-17382.27319
PM7_Dipole_Debye	4.15968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	0.077
PM7_COSMO_Area_square_ang	279.19
PM7_COSMO_Volue_cubic_ang	303.63
PM7_Electron_Affinity_ev	-0.077
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	8.992
PM7_Global_Hardness_ev	4.496
PM7_Global_Softness_ev	0.22241992882562278
PM7_Chemical_Potential_ev	-4.419
PM7_Electronigativity_ev	4.419
PM7_Back_Donation_Energy_ev	-1.124
PM7_Electrophilicity_ev	2.1716593638790034
OPENEYE_Name	1-(diethoxyphosphorylmethyl)-4-methyl-benzene
SMILES	c1cc(ccc1C)CP(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)(Cc1ccc(cc1)C)OCC
InChI	1/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
InChI_3D	1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
AuxInfo	1/0/N:8,9,7,11,12,1,2,3,4,10,5,6,13,14,15,16/E:(1,2)(4,5)(6,7)(8,9)(14,15)/rA:35nCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6;s8;s9;;s11;s12;s10d13s14s15;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;3,4.0104,0;-1,6.0104,0;0,3.0104,0;2,4.0104,0;0,6.0104,0;-1,4.0104,0;1,4.0104,0;0,5.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;3,4.5104,0;3,3.5104,0;3.5,4.0104,0;-1,5.5104,0;-1,6.5104,0;-1.5,6.0104,0;-.5,3.0104,0;.5,3.0104,0;2,3.5104,0;2,4.5104,0;.5,6.0104,0;0,6.5104,0;
Duplicates	DB02138
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02138.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02138.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02138.sdf