CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03165_p7 (3442)

Formula C₄H₁₁NO₇P₂

MW 247.08

InChIKey QGKJQRINUQGSJM-LQCUPXRQNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.11

logP -1.6428

PSA 137.35

MR 48.4781

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.17418

PM7_Total_Energy_ev -3247.9808

PM7_Electronic_Energy_ev -17064.03856

PM7_Dipole_Debye 17.94691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.395

PM7_LUMO_Energy_ev 6.893

PM7_COSMO_Area_square_ang 213.91

PM7_COSMO_Volue_cubic_ang 238.24

PM7_Electron_Affinity_ev -6.893

PM7_Ionization_Energy_ev 0.395

PM7_Energy_Gap_ev 7.288

PM7_Global_Hardness_ev 3.644

PM7_Global_Softness_ev 0.27442371020856204

PM7_Chemical_Potential_ev 3.249

PM7_Electronigativity_ev -3.249

PM7_Back_Donation_Energy_ev -0.911

PM7_Electrophilicity_ev 1.4484084796926455

OPENEYE_Name [2-(dimethylammonio)ethoxy-oxido-phosphoryl] phosphate

SMILES C[NH+](C)CCOP(=O)([O-])OP(=O)([O-])[O-]

Canonical_SMILES O[P@@](=O)(OP(=O)(O)O)OCC[NH+](C)C

InChI 1/C4H13NO7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-2/fC4H11NO7P2/h5H/q-2

InChI_3D 1S/C4H13NO7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-4H2,1-2H3,(H,9,10)(H2,6,7,8)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,10,11,12,13,14/E:(1,2)(6,7,8)(9,10)/F:m/E:m/rA:25cCCCCN+OOO-O-O-OOPPHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;;;s4;;d6s8s9s12;d7s10s11s12;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;0,8,0;1,5,0;1,7,0;-1,7,0;-1,5,0;0,4,0;0,6,0;0,7,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;

Duplicates DB03165_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03165_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03165_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03165_p7.sdf

Formula	C₄H₁₁NO₇P₂
MW	247.08
InChIKey	QGKJQRINUQGSJM-LQCUPXRQNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.11
logP	-1.6428
PSA	137.35
MR	48.4781
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.17418
PM7_Total_Energy_ev	-3247.9808
PM7_Electronic_Energy_ev	-17064.03856
PM7_Dipole_Debye	17.94691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.395
PM7_LUMO_Energy_ev	6.893
PM7_COSMO_Area_square_ang	213.91
PM7_COSMO_Volue_cubic_ang	238.24
PM7_Electron_Affinity_ev	-6.893
PM7_Ionization_Energy_ev	0.395
PM7_Energy_Gap_ev	7.288
PM7_Global_Hardness_ev	3.644
PM7_Global_Softness_ev	0.27442371020856204
PM7_Chemical_Potential_ev	3.249
PM7_Electronigativity_ev	-3.249
PM7_Back_Donation_Energy_ev	-0.911
PM7_Electrophilicity_ev	1.4484084796926455
OPENEYE_Name	[2-(dimethylammonio)ethoxy-oxido-phosphoryl] phosphate
SMILES	C[NH+](C)CCOP(=O)([O-])OP(=O)([O-])[O-]
Canonical_SMILES	O[P@@](=O)(OP(=O)(O)O)OCC[NH+](C)C
InChI	1/C4H13NO7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-2/fC4H11NO7P2/h5H/q-2
InChI_3D	1S/C4H13NO7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-4H2,1-2H3,(H,9,10)(H2,6,7,8)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,10,11,12,13,14/E:(1,2)(6,7,8)(9,10)/F:m/E:m/rA:25cCCCCN+OOO-O-O-OOPPHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;;;s4;;d6s8s9s12;d7s10s11s12;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;0,8,0;1,5,0;1,7,0;-1,7,0;-1,5,0;0,4,0;0,6,0;0,7,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;
Duplicates	DB03165_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03165_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03165_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03165_p7.sdf