CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50280_s0 (14373)

Formula C₁₀H₂₀O₇P₂

MW 314.21

InChIKey LHLLBECTIHFNGQ-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 2

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 1.8

logP 2.7613

PSA 132.91

MR 72.2184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -422.31053

PM7_Total_Energy_ev -3921.79036

PM7_Electronic_Energy_ev -24636.73241

PM7_Dipole_Debye 3.4914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev -1.581

PM7_COSMO_Area_square_ang 312.29

PM7_COSMO_Volue_cubic_ang 356.2

PM7_Electron_Affinity_ev 1.581

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -5.4785

PM7_Electronigativity_ev 5.4785

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 3.8504120910840283

OPENEYE_Name [(2~{R})-2-isopropenyl-5-methyl-hex-4-enyl] phosphono hydrogen phosphate

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

Canonical_SMILES CC(=C)[C@@H](CC=C(C)C)CO[P@@](=O)(OP(=O)(O)O)O

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

InChI_3D 1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/t10-/m0/s1

AuxInfo 1/1/N:6,7,1,5,2,8,9,4,3,10,11,13,14,12,15,16,17,18,19/E:(1,2)(11,12,13)(14,15)/F:6,7,1,5,2,8,9,4,3,10,13,14,11,15,12,16,17,18,19/E:(1,2)(11,12)/rA:39cCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s4;s2;;s3s8s9;;;;;;s9;;d11s13s14s17;d12s15s16s17;s1;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;/rC:;3.2321,.134,0;1,0,0;4.0981,-.366,0;1.5,.866,0;4.9641,.134,0;4.0981,-1.366,0;2.366,-.366,0;.634,-1.366,0;1.5,-.866,0;.4019,-4.9641,0;-1.5981,-1.5,0;.7679,-3.5981,0;-.9641,-4.5981,0;-1.9641,-2.866,0;-.2321,-1.866,0;-.5981,-3.2321,0;-.0981,-4.0981,0;-1.0981,-2.366,0;-.25,-.433,0;-.25,.433,0;3.2321,.634,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;4.7141,.567,0;5.2141,-.299,0;5.3971,.384,0;4.5981,-1.366,0;3.5981,-1.366,0;4.0981,-1.866,0;2.616,-.799,0;2.116,.067,0;.384,-.933,0;.884,-1.799,0;1.75,-1.299,0;1.201,-3.8481,0;-1.3971,-4.3481,0;-2.3971,-2.616,0;

Duplicates ChEBI50280_s0;ChEBI50284_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50280_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50280_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50280_s0.sdf

Formula	C₁₀H₂₀O₇P₂
MW	314.21
InChIKey	LHLLBECTIHFNGQ-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	2
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	1.8
logP	2.7613
PSA	132.91
MR	72.2184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-422.31053
PM7_Total_Energy_ev	-3921.79036
PM7_Electronic_Energy_ev	-24636.73241
PM7_Dipole_Debye	3.4914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	-1.581
PM7_COSMO_Area_square_ang	312.29
PM7_COSMO_Volue_cubic_ang	356.2
PM7_Electron_Affinity_ev	1.581
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-5.4785
PM7_Electronigativity_ev	5.4785
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	3.8504120910840283
OPENEYE_Name	[(2~{R})-2-isopropenyl-5-methyl-hex-4-enyl] phosphono hydrogen phosphate
SMILES	C=C(C)C(CC=C(C)C)COP(=O)(O)OP(=O)(O)O
Canonical_SMILES	CC(=C)[C@@H](CC=C(C)C)CO[P@@](=O)(OP(=O)(O)O)O
InChI	1/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/f/h11-12,14H
InChI_3D	1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/t10-/m0/s1
AuxInfo	1/1/N:6,7,1,5,2,8,9,4,3,10,11,13,14,12,15,16,17,18,19/E:(1,2)(11,12,13)(14,15)/F:6,7,1,5,2,8,9,4,3,10,13,14,11,15,12,16,17,18,19/E:(1,2)(11,12)/rA:39cCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s4;s2;;s3s8s9;;;;;;s9;;d11s13s14s17;d12s15s16s17;s1;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;/rC:;3.2321,.134,0;1,0,0;4.0981,-.366,0;1.5,.866,0;4.9641,.134,0;4.0981,-1.366,0;2.366,-.366,0;.634,-1.366,0;1.5,-.866,0;.4019,-4.9641,0;-1.5981,-1.5,0;.7679,-3.5981,0;-.9641,-4.5981,0;-1.9641,-2.866,0;-.2321,-1.866,0;-.5981,-3.2321,0;-.0981,-4.0981,0;-1.0981,-2.366,0;-.25,-.433,0;-.25,.433,0;3.2321,.634,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;4.7141,.567,0;5.2141,-.299,0;5.3971,.384,0;4.5981,-1.366,0;3.5981,-1.366,0;4.0981,-1.866,0;2.616,-.799,0;2.116,.067,0;.384,-.933,0;.884,-1.799,0;1.75,-1.299,0;1.201,-3.8481,0;-1.3971,-4.3481,0;-2.3971,-2.616,0;
Duplicates	ChEBI50280_s0;ChEBI50284_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50280_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50280_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50280_s0.sdf