CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7525_s0 (3366)

Formula C₁₅H₂₈O₇P₂

MW 382.33

InChIKey SDXCRASCLFBFND-AXLNRMEONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 14

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 3.62

logP 4.6303

PSA 132.91

MR 95.8174

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -426.66045

PM7_Total_Energy_ev -4643.87465

PM7_Electronic_Energy_ev -35439.7563

PM7_Dipole_Debye 3.40504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.074

PM7_LUMO_Energy_ev -1.417

PM7_COSMO_Area_square_ang 363.82

PM7_COSMO_Volue_cubic_ang 464.78

PM7_Electron_Affinity_ev 1.417

PM7_Ionization_Energy_ev 9.074

PM7_Energy_Gap_ev 7.657

PM7_Global_Hardness_ev 3.8285

PM7_Global_Softness_ev 0.26119890296460757

PM7_Chemical_Potential_ev -5.2455

PM7_Electronigativity_ev 5.2455

PM7_Back_Donation_Energy_ev -0.957125

PM7_Electrophilicity_ev 3.5934792020373516

OPENEYE_Name phosphono [(1~{R},4~{E})-1,5,9-trimethyl-1-vinyl-deca-4,8-dienyl] hydrogen phosphate

SMILES C=CC(C)(CCC=C(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)(CC/C=C(/CCC=C(C)C)C)C

InChI 1/C15H28O7P2/c1-6-15(5,21-24(19,20)22-23(16,17)18)12-8-11-14(4)10-7-9-13(2)3/h6,9,11H,1,7-8,10,12H2,2-5H3,(H,19,20)(H2,16,17,18)/f/h16-17,19H

InChI_3D 1S/C15H28O7P2/c1-6-15(5,21-24(19,20)22-23(16,17)18)12-8-11-14(4)10-7-9-13(2)3/h6,9,11H,1,7-8,10,12H2,2-5H3,(H,19,20)(H2,16,17,18)/b14-11+/t15-/m0/s1

AuxInfo 1/1/N:1,7,8,9,10,2,11,12,3,13,4,14,5,6,15,16,18,19,17,20,21,22,23,24/E:(2,3)(16,17,18)(19,20)/F:1,7,8,9,10,2,11,12,3,13,4,14,5,6,15,18,19,16,20,17,21,22,23,24/E:(2,3)(16,17)/rA:52cCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;w4;s5;s5;s6;;s3;s4;s6s11;s12;s2s10s14;;;;;;s15;;d16s18s19s22;d17s20s21s22;s1;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;/rC:;1,0,0;1.5,-3.134,0;4.0981,-.634,0;.634,-2.634,0;4.0981,-1.634,0;-.2321,-3.134,0;.634,-1.634,0;4.9641,-2.134,0;.634,1.366,0;2.366,-2.634,0;3.2321,-.134,0;3.2321,-2.134,0;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;1.5,-3.634,0;4.5311,-.384,0;.0179,-3.567,0;-.4821,-2.701,0;-.6651,-3.384,0;.134,-1.634,0;1.134,-1.634,0;.634,-1.134,0;5.2141,-1.701,0;4.7141,-2.567,0;5.3971,-2.384,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.616,-3.067,0;2.116,-2.201,0;2.9821,-.567,0;3.4821,.299,0;3.4821,-2.567,0;2.9821,-1.701,0;2.116,-.067,0;2.616,.799,0;-.2321,2.7321,0;1.7679,4.4641,0;3.5,3.4641,0;

Duplicates ChEBI7525_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7525_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7525_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7525_s0.sdf

Formula	C₁₅H₂₈O₇P₂
MW	382.33
InChIKey	SDXCRASCLFBFND-AXLNRMEONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	14
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	3.62
logP	4.6303
PSA	132.91
MR	95.8174
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-426.66045
PM7_Total_Energy_ev	-4643.87465
PM7_Electronic_Energy_ev	-35439.7563
PM7_Dipole_Debye	3.40504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.074
PM7_LUMO_Energy_ev	-1.417
PM7_COSMO_Area_square_ang	363.82
PM7_COSMO_Volue_cubic_ang	464.78
PM7_Electron_Affinity_ev	1.417
PM7_Ionization_Energy_ev	9.074
PM7_Energy_Gap_ev	7.657
PM7_Global_Hardness_ev	3.8285
PM7_Global_Softness_ev	0.26119890296460757
PM7_Chemical_Potential_ev	-5.2455
PM7_Electronigativity_ev	5.2455
PM7_Back_Donation_Energy_ev	-0.957125
PM7_Electrophilicity_ev	3.5934792020373516
OPENEYE_Name	phosphono [(1~{R},4~{E})-1,5,9-trimethyl-1-vinyl-deca-4,8-dienyl] hydrogen phosphate
SMILES	C=CC(C)(CCC=C(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)(CC/C=C(/CCC=C(C)C)C)C
InChI	1/C15H28O7P2/c1-6-15(5,21-24(19,20)22-23(16,17)18)12-8-11-14(4)10-7-9-13(2)3/h6,9,11H,1,7-8,10,12H2,2-5H3,(H,19,20)(H2,16,17,18)/f/h16-17,19H
InChI_3D	1S/C15H28O7P2/c1-6-15(5,21-24(19,20)22-23(16,17)18)12-8-11-14(4)10-7-9-13(2)3/h6,9,11H,1,7-8,10,12H2,2-5H3,(H,19,20)(H2,16,17,18)/b14-11+/t15-/m0/s1
AuxInfo	1/1/N:1,7,8,9,10,2,11,12,3,13,4,14,5,6,15,16,18,19,17,20,21,22,23,24/E:(2,3)(16,17,18)(19,20)/F:1,7,8,9,10,2,11,12,3,13,4,14,5,6,15,18,19,16,20,17,21,22,23,24/E:(2,3)(16,17)/rA:52cCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;w4;s5;s5;s6;;s3;s4;s6s11;s12;s2s10s14;;;;;;s15;;d16s18s19s22;d17s20s21s22;s1;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;/rC:;1,0,0;1.5,-3.134,0;4.0981,-.634,0;.634,-2.634,0;4.0981,-1.634,0;-.2321,-3.134,0;.634,-1.634,0;4.9641,-2.134,0;.634,1.366,0;2.366,-2.634,0;3.2321,-.134,0;3.2321,-2.134,0;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;1.5,-3.634,0;4.5311,-.384,0;.0179,-3.567,0;-.4821,-2.701,0;-.6651,-3.384,0;.134,-1.634,0;1.134,-1.634,0;.634,-1.134,0;5.2141,-1.701,0;4.7141,-2.567,0;5.3971,-2.384,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.616,-3.067,0;2.116,-2.201,0;2.9821,-.567,0;3.4821,.299,0;3.4821,-2.567,0;2.9821,-1.701,0;2.116,-.067,0;2.616,.799,0;-.2321,2.7321,0;1.7679,4.4641,0;3.5,3.4641,0;
Duplicates	ChEBI7525_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7525_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7525_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7525_s0.sdf