CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08296_t0 (7873)

Formula C₁₁H₁₃NO₇P

MW 302.2

InChIKey XVVZSEXTAACTPS-YVCRFQPXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP 2.8285

PSA 143.3

MR 71.0006

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.69776

PM7_Total_Energy_ev -3957.80687

PM7_Electronic_Energy_ev -22793.01036

PM7_Dipole_Debye 10.15465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.593

PM7_LUMO_Energy_ev 1.985

PM7_COSMO_Area_square_ang 308.55

PM7_COSMO_Volue_cubic_ang 324.6

PM7_Electron_Affinity_ev -1.985

PM7_Ionization_Energy_ev 5.593

PM7_Energy_Gap_ev 7.578

PM7_Global_Hardness_ev 3.789

PM7_Global_Softness_ev 0.26392187912377935

PM7_Chemical_Potential_ev -1.804

PM7_Electronigativity_ev 1.804

PM7_Back_Donation_Energy_ev -0.94725

PM7_Electrophilicity_ev 0.4294557930852468

OPENEYE_Name 4-carboxybutyl-(4-nitrophenoxy)phosphinate

SMILES c1cc(ccc1[N+](=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-1/fC11H13NO7P/h13H/q-1

InChI_3D 1S/C11H15NO7P/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,15,16)(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:9,10,8,1,2,3,4,11,5,6,7,12,18,15,13,16,14,17,19,20/E:(4,5)(6,7)(15,16)(17,18)/CRV:12.5/rA:33cCCCCCCCCCCCN+O-O-OOOOOPHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;s10;s5;s12;;d7;d12;;s7;s6;s11s14d17s19;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s18;/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;-6.4952,6.5104,0;

Duplicates DB08296_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08296_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08296_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08296_t0.sdf

Formula	C₁₁H₁₃NO₇P
MW	302.2
InChIKey	XVVZSEXTAACTPS-YVCRFQPXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	2.8285
PSA	143.3
MR	71.0006
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.69776
PM7_Total_Energy_ev	-3957.80687
PM7_Electronic_Energy_ev	-22793.01036
PM7_Dipole_Debye	10.15465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.593
PM7_LUMO_Energy_ev	1.985
PM7_COSMO_Area_square_ang	308.55
PM7_COSMO_Volue_cubic_ang	324.6
PM7_Electron_Affinity_ev	-1.985
PM7_Ionization_Energy_ev	5.593
PM7_Energy_Gap_ev	7.578
PM7_Global_Hardness_ev	3.789
PM7_Global_Softness_ev	0.26392187912377935
PM7_Chemical_Potential_ev	-1.804
PM7_Electronigativity_ev	1.804
PM7_Back_Donation_Energy_ev	-0.94725
PM7_Electrophilicity_ev	0.4294557930852468
OPENEYE_Name	4-carboxybutyl-(4-nitrophenoxy)phosphinate
SMILES	c1cc(ccc1[N+](=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-1/fC11H13NO7P/h13H/q-1
InChI_3D	1S/C11H15NO7P/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,15,16)(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:9,10,8,1,2,3,4,11,5,6,7,12,18,15,13,16,14,17,19,20/E:(4,5)(6,7)(15,16)(17,18)/CRV:12.5/rA:33cCCCCCCCCCCCN+O-O-OOOOOPHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;s10;s5;s12;;d7;d12;;s7;s6;s11s14d17s19;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s18;/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;-6.4952,6.5104,0;
Duplicates	DB08296_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08296_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08296_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08296_t0.sdf