CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6468_s0 (2848)

Formula C₁₀H₂₀O₇P₂

MW 314.21

InChIKey UOJPTUWXHXNLDB-YMKVGHJJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

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 2.65

logP 2.9038

PSA 132.91

MR 72.2564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -421.11419

PM7_Total_Energy_ev -3921.72876

PM7_Electronic_Energy_ev -24832.47877

PM7_Dipole_Debye 3.54255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.474

PM7_LUMO_Energy_ev -1.431

PM7_COSMO_Area_square_ang 307.03

PM7_COSMO_Volue_cubic_ang 353.9

PM7_Electron_Affinity_ev 1.431

PM7_Ionization_Energy_ev 9.474

PM7_Energy_Gap_ev 8.043

PM7_Global_Hardness_ev 4.0215

PM7_Global_Softness_ev 0.24866343404202412

PM7_Chemical_Potential_ev -5.4525

PM7_Electronigativity_ev 5.4525

PM7_Back_Donation_Energy_ev -1.005375

PM7_Electrophilicity_ev 3.6963516411786648

OPENEYE_Name [(1~{S})-1,5-dimethyl-1-vinyl-hex-4-enyl] phosphono hydrogen phosphate

SMILES C=CC(C)(CCC=C(C)C)OP(=O)(O)OP(=O)(O)O

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

InChI 1/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/f/h11-12,14H

InChI_3D 1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/t10-/m1/s1

AuxInfo 1/1/N:1,5,6,7,2,8,3,9,4,10,11,13,14,12,15,16,17,18,19/E:(2,3)(11,12,13)(14,15)/F:1,5,6,7,2,8,3,9,4,10,13,14,11,15,12,16,17,18,19/E:(2,3)(11,12)/rA:39cCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s4;;s3;s8;s2s7s9;;;;;;s10;;d11s13s14s17;d12s15s16s17;s1;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s13;s14;s15;/rC:;1,0,0;4.0981,-.634,0;4.0981,-1.634,0;4.9641,-2.134,0;3.2321,-2.134,0;.634,1.366,0;3.2321,-.134,0;2.366,.366,0;1.5,.866,0;-.0981,4.0981,0;3.366,2.0981,0;.2679,2.7321,0;1.2679,4.4641,0;3,3.4641,0;2,1.7321,0;1.634,3.0981,0;.7679,3.5981,0;2.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.5311,-.384,0;5.2141,-1.701,0;4.7141,-2.567,0;5.3971,-2.384,0;3.4821,-2.567,0;2.9821,-1.701,0;2.799,-2.384,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.9821,-.567,0;3.4821,.299,0;2.116,-.067,0;2.616,.799,0;-.2321,2.7321,0;1.7679,4.4641,0;3.5,3.4641,0;

Duplicates ChEBI6468_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6468_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6468_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6468_s0.sdf

Formula	C₁₀H₂₀O₇P₂
MW	314.21
InChIKey	UOJPTUWXHXNLDB-YMKVGHJJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
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	2.65
logP	2.9038
PSA	132.91
MR	72.2564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-421.11419
PM7_Total_Energy_ev	-3921.72876
PM7_Electronic_Energy_ev	-24832.47877
PM7_Dipole_Debye	3.54255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.474
PM7_LUMO_Energy_ev	-1.431
PM7_COSMO_Area_square_ang	307.03
PM7_COSMO_Volue_cubic_ang	353.9
PM7_Electron_Affinity_ev	1.431
PM7_Ionization_Energy_ev	9.474
PM7_Energy_Gap_ev	8.043
PM7_Global_Hardness_ev	4.0215
PM7_Global_Softness_ev	0.24866343404202412
PM7_Chemical_Potential_ev	-5.4525
PM7_Electronigativity_ev	5.4525
PM7_Back_Donation_Energy_ev	-1.005375
PM7_Electrophilicity_ev	3.6963516411786648
OPENEYE_Name	[(1~{S})-1,5-dimethyl-1-vinyl-hex-4-enyl] phosphono hydrogen phosphate
SMILES	C=CC(C)(CCC=C(C)C)OP(=O)(O)OP(=O)(O)O
Canonical_SMILES	C=C[C@@](O[P@@](=O)(OP(=O)(O)O)O)(CCC=C(C)C)C
InChI	1/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/f/h11-12,14H
InChI_3D	1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/t10-/m1/s1
AuxInfo	1/1/N:1,5,6,7,2,8,3,9,4,10,11,13,14,12,15,16,17,18,19/E:(2,3)(11,12,13)(14,15)/F:1,5,6,7,2,8,3,9,4,10,13,14,11,15,12,16,17,18,19/E:(2,3)(11,12)/rA:39cCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s4;;s3;s8;s2s7s9;;;;;;s10;;d11s13s14s17;d12s15s16s17;s1;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s13;s14;s15;/rC:;1,0,0;4.0981,-.634,0;4.0981,-1.634,0;4.9641,-2.134,0;3.2321,-2.134,0;.634,1.366,0;3.2321,-.134,0;2.366,.366,0;1.5,.866,0;-.0981,4.0981,0;3.366,2.0981,0;.2679,2.7321,0;1.2679,4.4641,0;3,3.4641,0;2,1.7321,0;1.634,3.0981,0;.7679,3.5981,0;2.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.5311,-.384,0;5.2141,-1.701,0;4.7141,-2.567,0;5.3971,-2.384,0;3.4821,-2.567,0;2.9821,-1.701,0;2.799,-2.384,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.9821,-.567,0;3.4821,.299,0;2.116,-.067,0;2.616,.799,0;-.2321,2.7321,0;1.7679,4.4641,0;3.5,3.4641,0;
Duplicates	ChEBI6468_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6468_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6468_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6468_s0.sdf