CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02642 (2922)

Formula C₉H₁₂NO₅P

MW 245.17

InChIKey WUNKRZNFNIYEPN-MSCSSKODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 1.4389

PSA 105.67

MR 56.4848

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.55858

PM7_Total_Energy_ev -3108.25786

PM7_Electronic_Energy_ev -16801.70244

PM7_Dipole_Debye 3.3707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.472

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 261.71

PM7_COSMO_Volue_cubic_ang 269.6

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 9.472

PM7_Energy_Gap_ev 9.213

PM7_Global_Hardness_ev 4.6065

PM7_Global_Softness_ev 0.21708455443395203

PM7_Chemical_Potential_ev -4.8655

PM7_Electronigativity_ev 4.8655

PM7_Back_Donation_Energy_ev -1.151625

PM7_Electrophilicity_ev 2.569531124497992

OPENEYE_Name benzyloxycarbonylaminomethylphosphonic acid

SMILES c1ccc(cc1)COC(=O)NCP(=O)(O)O

Canonical_SMILES O=C(NCP(=O)(O)O)OCc1ccccc1

InChI 1/C9H12NO5P/c11-9(10-7-16(12,13)14)15-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H2,12,13,14)/f/h10,12-13H

InChI_3D 1S/C9H12NO5P/c11-9(10-7-16(12,13)14)15-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H2,12,13,14)

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,7,10,11,12,13,14,15,16/E:(2,3)(4,5)(12,13,14)/F:1,2,3,4,5,8,9,6,7,10,11,13,14,12,15,16/E:(2,3)(4,5)(12,13)/rA:28nCCCCCCCCCNOOOOOPHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s9;d7;;;;s7s8;s9d12s13s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;0,3.0104,0;-1.7321,6.0104,0;-.866,5.5104,0;-1.7321,4.0104,0;-3.0981,5.6444,0;-2.0981,7.3764,0;-3.4641,7.0104,0;0,4.0104,0;-2.5981,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-1.9821,5.5774,0;-1.4821,6.4434,0;-.433,5.7604,0;-2.3481,7.8094,0;-3.8971,6.7604,0;

Duplicates DB02642

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02642.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02642.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02642.sdf

Formula	C₉H₁₂NO₅P
MW	245.17
InChIKey	WUNKRZNFNIYEPN-MSCSSKODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	1.4389
PSA	105.67
MR	56.4848
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.55858
PM7_Total_Energy_ev	-3108.25786
PM7_Electronic_Energy_ev	-16801.70244
PM7_Dipole_Debye	3.3707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.472
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	261.71
PM7_COSMO_Volue_cubic_ang	269.6
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	9.472
PM7_Energy_Gap_ev	9.213
PM7_Global_Hardness_ev	4.6065
PM7_Global_Softness_ev	0.21708455443395203
PM7_Chemical_Potential_ev	-4.8655
PM7_Electronigativity_ev	4.8655
PM7_Back_Donation_Energy_ev	-1.151625
PM7_Electrophilicity_ev	2.569531124497992
OPENEYE_Name	benzyloxycarbonylaminomethylphosphonic acid
SMILES	c1ccc(cc1)COC(=O)NCP(=O)(O)O
Canonical_SMILES	O=C(NCP(=O)(O)O)OCc1ccccc1
InChI	1/C9H12NO5P/c11-9(10-7-16(12,13)14)15-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H2,12,13,14)/f/h10,12-13H
InChI_3D	1S/C9H12NO5P/c11-9(10-7-16(12,13)14)15-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H2,12,13,14)
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,7,10,11,12,13,14,15,16/E:(2,3)(4,5)(12,13,14)/F:1,2,3,4,5,8,9,6,7,10,11,13,14,12,15,16/E:(2,3)(4,5)(12,13)/rA:28nCCCCCCCCCNOOOOOPHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s9;d7;;;;s7s8;s9d12s13s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;0,3.0104,0;-1.7321,6.0104,0;-.866,5.5104,0;-1.7321,4.0104,0;-3.0981,5.6444,0;-2.0981,7.3764,0;-3.4641,7.0104,0;0,4.0104,0;-2.5981,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-1.9821,5.5774,0;-1.4821,6.4434,0;-.433,5.7604,0;-2.3481,7.8094,0;-3.8971,6.7604,0;
Duplicates	DB02642
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02642.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02642.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02642.sdf