CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37376 (12056)

Formula O₁₀P₄

MW 283.89

InChIKey DLYUQMMRRRQYAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.5592

PSA 162.9

MR 36.936

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -626.73694

PM7_Total_Energy_ev -3665.48406

PM7_Electronic_Energy_ev -15907.17386

PM7_Dipole_Debye 0.00075

PM7_Point_Group Td

PM7_HOMO_Energy_ev -9.738

PM7_LUMO_Energy_ev -0.279

PM7_COSMO_Area_square_ang 180.34

PM7_COSMO_Volue_cubic_ang 185.48

PM7_Electron_Affinity_ev 0.279

PM7_Ionization_Energy_ev 9.738

PM7_Energy_Gap_ev 9.459

PM7_Global_Hardness_ev 4.7295

PM7_Global_Softness_ev 0.2114388413151496

PM7_Chemical_Potential_ev -5.0085

PM7_Electronigativity_ev 5.0085

PM7_Back_Donation_Energy_ev -1.182375

PM7_Electrophilicity_ev 2.6519793054234064

OPENEYE_Name 2,4,6,8,9,10-hexaoxa-1$l^{5},3$l^{5},5$l^{5},7$l^{5}-tetraphosphatricyclo[3.3.1.1^{3,7}]decane 1,3,5,7-tetraoxide

SMILES O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3

Canonical_SMILES O=[P@]12O[P@@]3(=O)O[P@@](=O)(O2)O[P@@](=O)(O1)O3

InChI 1/O10P4/c1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12

InChI_3D 1S/O10P4/c1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12/t11-,12+,13-,14+

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,9,10,11,12,13,14/E:(1,2,3,4)(5,6,7,8,9,10)(11,12,13,14)/rA:14nOOOOOOOOOOPPPP/rB:;;;;;;;;;d1s5s6s8;d2s5s7s9;d3s6s7s10;d4s8s9s10;/rC:1.0104,-.7013,0;-.0838,1.2685,0;3.718,.474,0;1.8206,3.2925,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;

Duplicates ChEBI37376

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37376.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37376.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37376.sdf

Formula	O₁₀P₄
MW	283.89
InChIKey	DLYUQMMRRRQYAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.5592
PSA	162.9
MR	36.936
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-626.73694
PM7_Total_Energy_ev	-3665.48406
PM7_Electronic_Energy_ev	-15907.17386
PM7_Dipole_Debye	0.00075
PM7_Point_Group	Td
PM7_HOMO_Energy_ev	-9.738
PM7_LUMO_Energy_ev	-0.279
PM7_COSMO_Area_square_ang	180.34
PM7_COSMO_Volue_cubic_ang	185.48
PM7_Electron_Affinity_ev	0.279
PM7_Ionization_Energy_ev	9.738
PM7_Energy_Gap_ev	9.459
PM7_Global_Hardness_ev	4.7295
PM7_Global_Softness_ev	0.2114388413151496
PM7_Chemical_Potential_ev	-5.0085
PM7_Electronigativity_ev	5.0085
PM7_Back_Donation_Energy_ev	-1.182375
PM7_Electrophilicity_ev	2.6519793054234064
OPENEYE_Name	2,4,6,8,9,10-hexaoxa-1$l^{5},3$l^{5},5$l^{5},7$l^{5}-tetraphosphatricyclo[3.3.1.1^{3,7}]decane 1,3,5,7-tetraoxide
SMILES	O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3
Canonical_SMILES	O=[P@]12O[P@@]3(=O)O[P@@](=O)(O2)O[P@@](=O)(O1)O3
InChI	1/O10P4/c1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12
InChI_3D	1S/O10P4/c1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12/t11-,12+,13-,14+
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,9,10,11,12,13,14/E:(1,2,3,4)(5,6,7,8,9,10)(11,12,13,14)/rA:14nOOOOOOOOOOPPPP/rB:;;;;;;;;;d1s5s6s8;d2s5s7s9;d3s6s7s10;d4s8s9s10;/rC:1.0104,-.7013,0;-.0838,1.2685,0;3.718,.474,0;1.8206,3.2925,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;
Duplicates	ChEBI37376
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37376.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37376.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37376.sdf