CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08394_t1 (7993)

Formula C₁₂H₁₃N₂O₈P

MW 344.22

InChIKey WLNKGRQBMNPVSJ-QTVJAMGONA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 2.0541

PSA 168.56

MR 80.3898

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.40011

PM7_Total_Energy_ev -4562.76206

PM7_Electronic_Energy_ev -27418.57794

PM7_Dipole_Debye 19.57806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.674

PM7_LUMO_Energy_ev 3.325

PM7_COSMO_Area_square_ang 345.27

PM7_COSMO_Volue_cubic_ang 364.51

PM7_Electron_Affinity_ev -3.325

PM7_Ionization_Energy_ev 3.674

PM7_Energy_Gap_ev 6.999

PM7_Global_Hardness_ev 3.4995

PM7_Global_Softness_ev 0.2857551078725532

PM7_Chemical_Potential_ev -0.1745

PM7_Electronigativity_ev 0.1745

PM7_Back_Donation_Energy_ev -0.874875

PM7_Electrophilicity_ev 0.004350657236748107

OPENEYE_Name 2-[4-[(4-nitrophenoxy)-oxido-phosphoryl]butanoylamino]acetate

SMILES c1cc(ccc1N(=O)=O)OP(=O)(CCCC(=O)NCC(=O)[O-])[O-]

Canonical_SMILES O=C(NCC(=O)O)CCC[P@](=O)(Oc1ccc(cc1)N(=O)=O)O

InChI 1/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)/p-2/fC12H13N2O8P/h13H/q-2

InChI_3D 1S/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)

AuxInfo 1/1/N:11,9,1,2,3,4,12,10,5,6,7,8,13,14,16,17,20,15,18,19,21,22,23/E:(3,4)(5,6)(16,17)(18,19)(20,21)/F:m/E:m/CRV:14.5/rA:36cCCCCCCCCCCCCNNOOOOOO-O-OPHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s9;s11;s7s10;s5;d14;d7;d8;d14;;s8;;s6;s12d19s21s22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.3301,6.2604,0;-6.9282,6.7604,0;-3.4641,5.7604,0;-6.0622,6.2604,0;-2.5981,5.2604,0;-1.7321,4.7604,0;-5.1962,5.7604,0;0,-1,0;.866,-1.5,0;-4.3301,7.2604,0;-6.9282,7.7604,0;-.866,-1.5,0;-.366,5.1264,0;-7.7942,6.2604,0;-1.366,3.3944,0;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;-3.2141,6.1934,0;-3.7141,5.3274,0;-5.8122,6.6934,0;-6.3122,5.8274,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-5.1962,5.2604,0;

Duplicates DB08394_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08394_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08394_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08394_t1.sdf

Formula	C₁₂H₁₃N₂O₈P
MW	344.22
InChIKey	WLNKGRQBMNPVSJ-QTVJAMGONA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	2.0541
PSA	168.56
MR	80.3898
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.40011
PM7_Total_Energy_ev	-4562.76206
PM7_Electronic_Energy_ev	-27418.57794
PM7_Dipole_Debye	19.57806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.674
PM7_LUMO_Energy_ev	3.325
PM7_COSMO_Area_square_ang	345.27
PM7_COSMO_Volue_cubic_ang	364.51
PM7_Electron_Affinity_ev	-3.325
PM7_Ionization_Energy_ev	3.674
PM7_Energy_Gap_ev	6.999
PM7_Global_Hardness_ev	3.4995
PM7_Global_Softness_ev	0.2857551078725532
PM7_Chemical_Potential_ev	-0.1745
PM7_Electronigativity_ev	0.1745
PM7_Back_Donation_Energy_ev	-0.874875
PM7_Electrophilicity_ev	0.004350657236748107
OPENEYE_Name	2-[4-[(4-nitrophenoxy)-oxido-phosphoryl]butanoylamino]acetate
SMILES	c1cc(ccc1N(=O)=O)OP(=O)(CCCC(=O)NCC(=O)[O-])[O-]
Canonical_SMILES	O=C(NCC(=O)O)CCC[P@](=O)(Oc1ccc(cc1)N(=O)=O)O
InChI	1/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)/p-2/fC12H13N2O8P/h13H/q-2
InChI_3D	1S/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)
AuxInfo	1/1/N:11,9,1,2,3,4,12,10,5,6,7,8,13,14,16,17,20,15,18,19,21,22,23/E:(3,4)(5,6)(16,17)(18,19)(20,21)/F:m/E:m/CRV:14.5/rA:36cCCCCCCCCCCCCNNOOOOOO-O-OPHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s9;s11;s7s10;s5;d14;d7;d8;d14;;s8;;s6;s12d19s21s22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.3301,6.2604,0;-6.9282,6.7604,0;-3.4641,5.7604,0;-6.0622,6.2604,0;-2.5981,5.2604,0;-1.7321,4.7604,0;-5.1962,5.7604,0;0,-1,0;.866,-1.5,0;-4.3301,7.2604,0;-6.9282,7.7604,0;-.866,-1.5,0;-.366,5.1264,0;-7.7942,6.2604,0;-1.366,3.3944,0;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;-3.2141,6.1934,0;-3.7141,5.3274,0;-5.8122,6.6934,0;-6.3122,5.8274,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-5.1962,5.2604,0;
Duplicates	DB08394_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08394_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08394_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08394_t1.sdf