CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01679 (1914)

Formula C₃H₁₀O₇P₂

MW 220.06

InChIKey JCWMAIAFQQTSAX-ISZLPBAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 0.6227

PSA 132.91

MR 39.5174

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.35327

PM7_Total_Energy_ev -2927.35089

PM7_Electronic_Energy_ev -13273.58797

PM7_Dipole_Debye 2.3378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.684

PM7_LUMO_Energy_ev -1.593

PM7_COSMO_Area_square_ang 210.41

PM7_COSMO_Volue_cubic_ang 213.58

PM7_Electron_Affinity_ev 1.593

PM7_Ionization_Energy_ev 9.684

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -5.6385

PM7_Electronigativity_ev 5.6385

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 3.929388487208009

OPENEYE_Name phosphono propyl hydrogen phosphate

SMILES CCCOP(=O)(O)OP(=O)(O)O

Canonical_SMILES CCCO[P@](=O)(OP(=O)(O)O)O

InChI 1/C3H10O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2-3H2,1H3,(H,7,8)(H2,4,5,6)/f/h4-5,7H

InChI_3D 1S/C3H10O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2-3H2,1H3,(H,7,8)(H2,4,5,6)

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,9,10,11,12/E:(4,5,6)(7,8)/F:1,2,3,6,7,4,8,5,9,10,11,12/E:(4,5)/rA:22cCCCOOOOOOOPPHHHHHHHHHH/rB:s1;s2;;;;;;s3;;d4s6s7s10;d5s8s9s10;s1;s1;s1;s2;s2;s3;s3;s6;s7;s8;/rC:;0,1,0;0,2,0;3,4,0;-1,4,0;2,3,0;2,5,0;0,5,0;0,3,0;1,4,0;2,4,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;2.433,2.75,0;1.567,5.25,0;-.433,5.25,0;

Duplicates DB01679

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01679.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01679.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01679.sdf

Formula	C₃H₁₀O₇P₂
MW	220.06
InChIKey	JCWMAIAFQQTSAX-ISZLPBAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	0.6227
PSA	132.91
MR	39.5174
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.35327
PM7_Total_Energy_ev	-2927.35089
PM7_Electronic_Energy_ev	-13273.58797
PM7_Dipole_Debye	2.3378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.684
PM7_LUMO_Energy_ev	-1.593
PM7_COSMO_Area_square_ang	210.41
PM7_COSMO_Volue_cubic_ang	213.58
PM7_Electron_Affinity_ev	1.593
PM7_Ionization_Energy_ev	9.684
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-5.6385
PM7_Electronigativity_ev	5.6385
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	3.929388487208009
OPENEYE_Name	phosphono propyl hydrogen phosphate
SMILES	CCCOP(=O)(O)OP(=O)(O)O
Canonical_SMILES	CCCO[P@](=O)(OP(=O)(O)O)O
InChI	1/C3H10O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2-3H2,1H3,(H,7,8)(H2,4,5,6)/f/h4-5,7H
InChI_3D	1S/C3H10O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2-3H2,1H3,(H,7,8)(H2,4,5,6)
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,9,10,11,12/E:(4,5,6)(7,8)/F:1,2,3,6,7,4,8,5,9,10,11,12/E:(4,5)/rA:22cCCCOOOOOOOPPHHHHHHHHHH/rB:s1;s2;;;;;;s3;;d4s6s7s10;d5s8s9s10;s1;s1;s1;s2;s2;s3;s3;s6;s7;s8;/rC:;0,1,0;0,2,0;3,4,0;-1,4,0;2,3,0;2,5,0;0,5,0;0,3,0;1,4,0;2,4,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;2.433,2.75,0;1.567,5.25,0;-.433,5.25,0;
Duplicates	DB01679
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01679.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01679.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01679.sdf