CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02369_p0 (2632)

Formula C₉H₁₈NO₇P₂

MW 314.19

InChIKey UWHNDWYDKGVRGE-CTOPYODGNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.1

logP 1.5008

PSA 136.15

MR 70.7814

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.34853

PM7_Total_Energy_ev -3953.42213

PM7_Electronic_Energy_ev -24250.15314

PM7_Dipole_Debye 30.32435

PM7_Point_Group C1

PM7_HOMO_Energy_ev 3.098

PM7_LUMO_Energy_ev 7.472

PM7_COSMO_Area_square_ang 312.46

PM7_COSMO_Volue_cubic_ang 347.81

PM7_Electron_Affinity_ev -7.472

PM7_Ionization_Energy_ev -3.098

PM7_Energy_Gap_ev 4.374

PM7_Global_Hardness_ev 2.187

PM7_Global_Softness_ev 0.45724737082761774

PM7_Chemical_Potential_ev 5.285

PM7_Electronigativity_ev -5.285

PM7_Back_Donation_Energy_ev -0.54675

PM7_Electrophilicity_ev 6.3857395976223135

OPENEYE_Name [2-[methyl(4-methylpent-3-enyl)amino]ethoxy-oxido-phosphoryl] phosphate

SMILES C(=C(C)C)CCN(C)CCOP(=O)([O-])OP(=O)([O-])[O-]

Canonical_SMILES CN(CCC=C(C)C)CCO[P@](=O)(OP(=O)(O)O)O

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-3/fC9H18NO7P2/q-3

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)

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:37cCCCCCCCCCNO-O-O-OOOOPPHHHHHHHHHHHHHHHHHH/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;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,.866,0;-1,1.7321,0;-1,3.4641,0;-.5,4.3301,0;-1.5,2.5981,0;2,8.6603,0;.634,8.2942,0;-.366,6.5622,0;2.366,7.2942,0;1.366,5.5622,0;0,5.1962,0;1,6.9282,0;1.5,7.7942,0;.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;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.433,3.7141,0;-.567,3.2141,0;-.067,4.0801,0;-.933,4.5801,0;

Duplicates DB02369_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02369_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02369_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02369_p0.sdf

Formula	C₉H₁₈NO₇P₂
MW	314.19
InChIKey	UWHNDWYDKGVRGE-CTOPYODGNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.1
logP	1.5008
PSA	136.15
MR	70.7814
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.34853
PM7_Total_Energy_ev	-3953.42213
PM7_Electronic_Energy_ev	-24250.15314
PM7_Dipole_Debye	30.32435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	3.098
PM7_LUMO_Energy_ev	7.472
PM7_COSMO_Area_square_ang	312.46
PM7_COSMO_Volue_cubic_ang	347.81
PM7_Electron_Affinity_ev	-7.472
PM7_Ionization_Energy_ev	-3.098
PM7_Energy_Gap_ev	4.374
PM7_Global_Hardness_ev	2.187
PM7_Global_Softness_ev	0.45724737082761774
PM7_Chemical_Potential_ev	5.285
PM7_Electronigativity_ev	-5.285
PM7_Back_Donation_Energy_ev	-0.54675
PM7_Electrophilicity_ev	6.3857395976223135
OPENEYE_Name	[2-[methyl(4-methylpent-3-enyl)amino]ethoxy-oxido-phosphoryl] phosphate
SMILES	C(=C(C)C)CCN(C)CCOP(=O)([O-])OP(=O)([O-])[O-]
Canonical_SMILES	CN(CCC=C(C)C)CCO[P@](=O)(OP(=O)(O)O)O
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-3/fC9H18NO7P2/q-3
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)
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:37cCCCCCCCCCNO-O-O-OOOOPPHHHHHHHHHHHHHHHHHH/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;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,.866,0;-1,1.7321,0;-1,3.4641,0;-.5,4.3301,0;-1.5,2.5981,0;2,8.6603,0;.634,8.2942,0;-.366,6.5622,0;2.366,7.2942,0;1.366,5.5622,0;0,5.1962,0;1,6.9282,0;1.5,7.7942,0;.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;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.433,3.7141,0;-.567,3.2141,0;-.067,4.0801,0;-.933,4.5801,0;
Duplicates	DB02369_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02369_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02369_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02369_p0.sdf