CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08296_t1 (7874)

Formula C₁₁H₁₂NO₇P

MW 301.19

InChIKey XVVZSEXTAACTPS-IKLZAOCWNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.9371

PSA 139.46

MR 72.5811

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.87004

PM7_Total_Energy_ev -3944.05503

PM7_Electronic_Energy_ev -22488.8254

PM7_Dipole_Debye 21.51618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.662

PM7_LUMO_Energy_ev 3.511

PM7_COSMO_Area_square_ang 306.53

PM7_COSMO_Volue_cubic_ang 322.55

PM7_Electron_Affinity_ev -3.511

PM7_Ionization_Energy_ev 2.662

PM7_Energy_Gap_ev 6.173

PM7_Global_Hardness_ev 3.0865

PM7_Global_Softness_ev 0.3239915762190183

PM7_Chemical_Potential_ev 0.4245

PM7_Electronigativity_ev -0.4245

PM7_Back_Donation_Energy_ev -0.771625

PM7_Electrophilicity_ev 0.029191681516280578

OPENEYE_Name 5-[(4-nitrophenoxy)-oxido-phosphoryl]pentanoate

SMILES c1cc(ccc1N(=O)=O)OP(=O)(CCCCC(=O)[O-])[O-]

Canonical_SMILES OC(=O)CCCC[P@](=O)(Oc1ccc(cc1)N(=O)=O)O

InChI 1/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-2/fC11H12NO7P/q-2

InChI_3D 1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)

AuxInfo 1/1/N:9,10,8,1,2,3,4,11,5,6,7,12,15,18,13,16,14,17,19,20/E:(4,5)(6,7)(13,14)(15,16)(17,18)/F:m/E:m/CRV:12.5/rA:32cCCCCCCCCCCCNOO-OOOO-OPHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;s10;s5;d12;;d7;d12;;s7;s6;s11s14d17s19;s1;s2;s3;s4;s8;s8;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;-5.1962,6.7604,0;-4.3301,6.2604,0;-3.4641,5.7604,0;-2.5981,5.2604,0;-1.7321,4.7604,0;0,-1,0;.866,-1.5,0;-.366,5.1264,0;-5.1962,7.7604,0;-.866,-1.5,0;-1.366,3.3944,0;-6.0622,6.2604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.0801,6.6934,0;-4.5801,5.8274,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-1.4821,5.1934,0;-1.9821,4.3274,0;

Duplicates DB08296_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08296_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08296_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08296_t1.sdf

Formula	C₁₁H₁₂NO₇P
MW	301.19
InChIKey	XVVZSEXTAACTPS-IKLZAOCWNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.9371
PSA	139.46
MR	72.5811
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.87004
PM7_Total_Energy_ev	-3944.05503
PM7_Electronic_Energy_ev	-22488.8254
PM7_Dipole_Debye	21.51618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.662
PM7_LUMO_Energy_ev	3.511
PM7_COSMO_Area_square_ang	306.53
PM7_COSMO_Volue_cubic_ang	322.55
PM7_Electron_Affinity_ev	-3.511
PM7_Ionization_Energy_ev	2.662
PM7_Energy_Gap_ev	6.173
PM7_Global_Hardness_ev	3.0865
PM7_Global_Softness_ev	0.3239915762190183
PM7_Chemical_Potential_ev	0.4245
PM7_Electronigativity_ev	-0.4245
PM7_Back_Donation_Energy_ev	-0.771625
PM7_Electrophilicity_ev	0.029191681516280578
OPENEYE_Name	5-[(4-nitrophenoxy)-oxido-phosphoryl]pentanoate
SMILES	c1cc(ccc1N(=O)=O)OP(=O)(CCCCC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)CCCC[P@](=O)(Oc1ccc(cc1)N(=O)=O)O
InChI	1/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-2/fC11H12NO7P/q-2
InChI_3D	1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)
AuxInfo	1/1/N:9,10,8,1,2,3,4,11,5,6,7,12,15,18,13,16,14,17,19,20/E:(4,5)(6,7)(13,14)(15,16)(17,18)/F:m/E:m/CRV:12.5/rA:32cCCCCCCCCCCCNOO-OOOO-OPHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;s10;s5;d12;;d7;d12;;s7;s6;s11s14d17s19;s1;s2;s3;s4;s8;s8;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;-5.1962,6.7604,0;-4.3301,6.2604,0;-3.4641,5.7604,0;-2.5981,5.2604,0;-1.7321,4.7604,0;0,-1,0;.866,-1.5,0;-.366,5.1264,0;-5.1962,7.7604,0;-.866,-1.5,0;-1.366,3.3944,0;-6.0622,6.2604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.0801,6.6934,0;-4.5801,5.8274,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-1.4821,5.1934,0;-1.9821,4.3274,0;
Duplicates	DB08296_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08296_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08296_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08296_t1.sdf