CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04731 (5060)

Formula C₇H₁₇NO₇P

MW 258.19

InChIKey CWRILEGKIAOYKP-FSZWAJTDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.88

logP -1.7141

PSA 139.74

MR 54.1702

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.44419

PM7_Total_Energy_ev -3514.86495

PM7_Electronic_Energy_ev -21717.31151

PM7_Dipole_Debye 7.2711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.202

PM7_LUMO_Energy_ev -3.844

PM7_COSMO_Area_square_ang 245.15

PM7_COSMO_Volue_cubic_ang 275.93

PM7_Electron_Affinity_ev 3.844

PM7_Ionization_Energy_ev 13.202

PM7_Energy_Gap_ev 9.358

PM7_Global_Hardness_ev 4.679

PM7_Global_Softness_ev 0.21372088053002777

PM7_Chemical_Potential_ev -8.523

PM7_Electronigativity_ev 8.523

PM7_Back_Donation_Energy_ev -1.16975

PM7_Electrophilicity_ev 7.7625057704637745

OPENEYE_Name 2-[[(2~{S})-3-acetoxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethylammonium

SMILES C(=O)(C)OCC(COP(=O)(O)OCC[NH3+])O

Canonical_SMILES [NH3+]CCO[P@@](=O)(OC[C@H](COC(=O)C)O)O

InChI 1/C7H16NO7P/c1-6(9)13-4-7(10)5-15-16(11,12)14-3-2-8/h7,10H,2-5,8H2,1H3,(H,11,12)/p+1/fC7H17NO7P/h8,11H/q+1

InChI_3D 1S/C7H16NO7P/c1-6(9)13-4-7(10)5-15-16(11,12)14-3-2-8/h7,10H,2-5,8H2,1H3,(H,11,12)/p+1/t7-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,11,10,12,13,14,15,16/E:(11,12)/F:2,3,4,5,6,1,7,8,9,11,12,10,13,14,15,16/rA:33cCCCCCCCN+OOOOOOOPHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s5s6;s3;d1;;s7;;s1s5;s4;s6;d10s12s14s15;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s11;s12;/rC:;-.5,-.866,0;-5.5,3.866,0;-5.5,2.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-5.5,4.866,0;1,0,0;-6.5,.866,0;-2.5,1.866,0;-5.5,-.134,0;-.5,.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5,3.866,0;-6,3.866,0;-6,2.866,0;-5,2.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5,4.866,0;-6,4.866,0;-5.5,5.366,0;-2.067,2.116,0;-5.933,-.384,0;

Duplicates DB04731

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04731.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04731.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04731.sdf

Formula	C₇H₁₇NO₇P
MW	258.19
InChIKey	CWRILEGKIAOYKP-FSZWAJTDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.88
logP	-1.7141
PSA	139.74
MR	54.1702
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.44419
PM7_Total_Energy_ev	-3514.86495
PM7_Electronic_Energy_ev	-21717.31151
PM7_Dipole_Debye	7.2711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.202
PM7_LUMO_Energy_ev	-3.844
PM7_COSMO_Area_square_ang	245.15
PM7_COSMO_Volue_cubic_ang	275.93
PM7_Electron_Affinity_ev	3.844
PM7_Ionization_Energy_ev	13.202
PM7_Energy_Gap_ev	9.358
PM7_Global_Hardness_ev	4.679
PM7_Global_Softness_ev	0.21372088053002777
PM7_Chemical_Potential_ev	-8.523
PM7_Electronigativity_ev	8.523
PM7_Back_Donation_Energy_ev	-1.16975
PM7_Electrophilicity_ev	7.7625057704637745
OPENEYE_Name	2-[[(2~{S})-3-acetoxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethylammonium
SMILES	C(=O)(C)OCC(COP(=O)(O)OCC[NH3+])O
Canonical_SMILES	[NH3+]CCO[P@@](=O)(OC[C@H](COC(=O)C)O)O
InChI	1/C7H16NO7P/c1-6(9)13-4-7(10)5-15-16(11,12)14-3-2-8/h7,10H,2-5,8H2,1H3,(H,11,12)/p+1/fC7H17NO7P/h8,11H/q+1
InChI_3D	1S/C7H16NO7P/c1-6(9)13-4-7(10)5-15-16(11,12)14-3-2-8/h7,10H,2-5,8H2,1H3,(H,11,12)/p+1/t7-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,11,10,12,13,14,15,16/E:(11,12)/F:2,3,4,5,6,1,7,8,9,11,12,10,13,14,15,16/rA:33cCCCCCCCN+OOOOOOOPHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s5s6;s3;d1;;s7;;s1s5;s4;s6;d10s12s14s15;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s11;s12;/rC:;-.5,-.866,0;-5.5,3.866,0;-5.5,2.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-5.5,4.866,0;1,0,0;-6.5,.866,0;-2.5,1.866,0;-5.5,-.134,0;-.5,.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5,3.866,0;-6,3.866,0;-6,2.866,0;-5,2.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5,4.866,0;-6,4.866,0;-5.5,5.366,0;-2.067,2.116,0;-5.933,-.384,0;
Duplicates	DB04731
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04731.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04731.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04731.sdf