CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02369_p7 (2633)

Formula C₉H₁₉NO₇P₂

MW 315.2

InChIKey UWHNDWYDKGVRGE-HJMFSFIYNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 12

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 -2.1

logP 0.0837

PSA 137.35

MR 72.0391

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.23371

PM7_Total_Energy_ev -3970.71281

PM7_Electronic_Energy_ev -26136.69076

PM7_Dipole_Debye 22.92228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.546

PM7_LUMO_Energy_ev 5.682

PM7_COSMO_Area_square_ang 285.38

PM7_COSMO_Volue_cubic_ang 336.91

PM7_Electron_Affinity_ev -5.682

PM7_Ionization_Energy_ev 0.546

PM7_Energy_Gap_ev 6.228

PM7_Global_Hardness_ev 3.114

PM7_Global_Softness_ev 0.32113037893384716

PM7_Chemical_Potential_ev 2.568

PM7_Electronigativity_ev -2.568

PM7_Back_Donation_Energy_ev -0.7785

PM7_Electrophilicity_ev 1.0588670520231214

OPENEYE_Name [2-[(~{R})-methyl(4-methylpent-3-enyl)ammonio]ethoxy-oxido-phosphoryl] phosphate

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

Canonical_SMILES CC(=CCC[N@H+](CCO[P@](=O)(OP(=O)(O)O)O)C)C

InChI 1/C9H21NO7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-2/fC9H19NO7P2/h10H/q-2

InChI_3D 1S/C9H21NO7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)/p+1

AuxInfo 1/1/N:3,4,5,6,1,7,8,9,2,10,11,12,14,13,15,16,17,18,19/E:(1,2)(11,12,13)(14,15)/F:m/E:m/rA:38cCCCCCCCCCN+O-O-O-OOOOPPHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;s1;s6;;s8;s5s7s8;;;;;;s9;;s11s12d14s17;s13d15s16s17;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-2.366,2.0981,0;-.5,.866,0;-1,1.7321,0;-2,3.4641,0;-2.5,4.3301,0;-1.5,2.5981,0;-5,8.6603,0;-5.366,7.2942,0;-4.366,5.5622,0;-3.634,8.2942,0;-2.634,6.5622,0;-3,5.1962,0;-4,6.9282,0;-4.5,7.7942,0;-3.5,6.0622,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.616,2.5311,0;-2.116,1.6651,0;-2.799,1.8481,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.067,2.8481,0;

Duplicates DB02369_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02369_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02369_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02369_p7.sdf

Formula	C₉H₁₉NO₇P₂
MW	315.2
InChIKey	UWHNDWYDKGVRGE-HJMFSFIYNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	12
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	-2.1
logP	0.0837
PSA	137.35
MR	72.0391
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.23371
PM7_Total_Energy_ev	-3970.71281
PM7_Electronic_Energy_ev	-26136.69076
PM7_Dipole_Debye	22.92228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.546
PM7_LUMO_Energy_ev	5.682
PM7_COSMO_Area_square_ang	285.38
PM7_COSMO_Volue_cubic_ang	336.91
PM7_Electron_Affinity_ev	-5.682
PM7_Ionization_Energy_ev	0.546
PM7_Energy_Gap_ev	6.228
PM7_Global_Hardness_ev	3.114
PM7_Global_Softness_ev	0.32113037893384716
PM7_Chemical_Potential_ev	2.568
PM7_Electronigativity_ev	-2.568
PM7_Back_Donation_Energy_ev	-0.7785
PM7_Electrophilicity_ev	1.0588670520231214
OPENEYE_Name	[2-[(~{R})-methyl(4-methylpent-3-enyl)ammonio]ethoxy-oxido-phosphoryl] phosphate
SMILES	C(=C(C)C)CC[NH+](C)CCOP(=O)([O-])OP(=O)([O-])[O-]
Canonical_SMILES	CC(=CCC[N@H+](CCO[P@](=O)(OP(=O)(O)O)O)C)C
InChI	1/C9H21NO7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-2/fC9H19NO7P2/h10H/q-2
InChI_3D	1S/C9H21NO7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)/p+1
AuxInfo	1/1/N:3,4,5,6,1,7,8,9,2,10,11,12,14,13,15,16,17,18,19/E:(1,2)(11,12,13)(14,15)/F:m/E:m/rA:38cCCCCCCCCCN+O-O-O-OOOOPPHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;s1;s6;;s8;s5s7s8;;;;;;s9;;s11s12d14s17;s13d15s16s17;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-2.366,2.0981,0;-.5,.866,0;-1,1.7321,0;-2,3.4641,0;-2.5,4.3301,0;-1.5,2.5981,0;-5,8.6603,0;-5.366,7.2942,0;-4.366,5.5622,0;-3.634,8.2942,0;-2.634,6.5622,0;-3,5.1962,0;-4,6.9282,0;-4.5,7.7942,0;-3.5,6.0622,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.616,2.5311,0;-2.116,1.6651,0;-2.799,1.8481,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.067,2.8481,0;
Duplicates	DB02369_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02369_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02369_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02369_p7.sdf