CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193154_s0 (106543)

Formula C₁₀H₁₇O₇P₂

MW 311.19

InChIKey QOQNHEGRZYNCJV-ZQKGWKAMNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP 2.7393

PSA 132.91

MR 70.3184

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.23807

PM7_Total_Energy_ev -3877.11642

PM7_Electronic_Energy_ev -24240.73435

PM7_Dipole_Debye 30.63457

PM7_Point_Group C1

PM7_HOMO_Energy_ev 3.136

PM7_LUMO_Energy_ev 9.575

PM7_COSMO_Area_square_ang 293.96

PM7_COSMO_Volue_cubic_ang 338.32

PM7_Electron_Affinity_ev -9.575

PM7_Ionization_Energy_ev -3.136

PM7_Energy_Gap_ev 6.439

PM7_Global_Hardness_ev 3.2195

PM7_Global_Softness_ev 0.31060723714862554

PM7_Chemical_Potential_ev 6.3555

PM7_Electronigativity_ev -6.3555

PM7_Back_Donation_Energy_ev -0.804875

PM7_Electrophilicity_ev 6.273082815654605

OPENEYE_Name [oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate

SMILES C1(=C(CCC(C1)(C)C)COP(=O)([O-])OP(=O)([O-])[O-])C

Canonical_SMILES CC1=C(CCC(C1)(C)C)CO[P@](=O)(OP(=O)(O)O)O

InChI 1/C10H20O7P2/c1-8-6-10(2,3)5-4-9(8)7-16-19(14,15)17-18(11,12)13/h4-7H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/fC10H17O7P2/q-3

InChI_3D 1S/C10H20O7P2/c1-8-6-10(2,3)5-4-9(8)7-16-19(14,15)17-18(11,12)13/h4-7H2,1-3H3,(H,14,15)(H2,11,12,13)

AuxInfo 1/1/N:7,8,9,4,5,3,10,1,2,6,11,12,14,13,15,16,17,18,19/E:(2,3)(11,12,13)(14,15)/F:m/E:m/rA:36cCCCCCCCCCCO-O-O-OOOOPPHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s3s5;s1;s6;s6;s2;;;;;;s10;;s11s12d14s17;s13d15s16s17;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-1.1275,3.3488,0;1.1275,3.3488,0;0,-1,0;0,-6,0;-1,-5,0;-1,-3,0;1,-5,0;1,-3,0;0,-2,0;0,-4,0;0,-5,0;0,-3,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;.5,-1,0;-.5,-1,0;

Duplicates ChEBI193154_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193154_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193154_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193154_s0.sdf

Formula	C₁₀H₁₇O₇P₂
MW	311.19
InChIKey	QOQNHEGRZYNCJV-ZQKGWKAMNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	2.7393
PSA	132.91
MR	70.3184
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.23807
PM7_Total_Energy_ev	-3877.11642
PM7_Electronic_Energy_ev	-24240.73435
PM7_Dipole_Debye	30.63457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	3.136
PM7_LUMO_Energy_ev	9.575
PM7_COSMO_Area_square_ang	293.96
PM7_COSMO_Volue_cubic_ang	338.32
PM7_Electron_Affinity_ev	-9.575
PM7_Ionization_Energy_ev	-3.136
PM7_Energy_Gap_ev	6.439
PM7_Global_Hardness_ev	3.2195
PM7_Global_Softness_ev	0.31060723714862554
PM7_Chemical_Potential_ev	6.3555
PM7_Electronigativity_ev	-6.3555
PM7_Back_Donation_Energy_ev	-0.804875
PM7_Electrophilicity_ev	6.273082815654605
OPENEYE_Name	[oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate
SMILES	C1(=C(CCC(C1)(C)C)COP(=O)([O-])OP(=O)([O-])[O-])C
Canonical_SMILES	CC1=C(CCC(C1)(C)C)CO[P@](=O)(OP(=O)(O)O)O
InChI	1/C10H20O7P2/c1-8-6-10(2,3)5-4-9(8)7-16-19(14,15)17-18(11,12)13/h4-7H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/fC10H17O7P2/q-3
InChI_3D	1S/C10H20O7P2/c1-8-6-10(2,3)5-4-9(8)7-16-19(14,15)17-18(11,12)13/h4-7H2,1-3H3,(H,14,15)(H2,11,12,13)
AuxInfo	1/1/N:7,8,9,4,5,3,10,1,2,6,11,12,14,13,15,16,17,18,19/E:(2,3)(11,12,13)(14,15)/F:m/E:m/rA:36cCCCCCCCCCCO-O-O-OOOOPPHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s3s5;s1;s6;s6;s2;;;;;;s10;;s11s12d14s17;s13d15s16s17;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-1.1275,3.3488,0;1.1275,3.3488,0;0,-1,0;0,-6,0;-1,-5,0;-1,-3,0;1,-5,0;1,-3,0;0,-2,0;0,-4,0;0,-5,0;0,-3,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;.5,-1,0;-.5,-1,0;
Duplicates	ChEBI193154_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193154_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193154_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193154_s0.sdf