CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37372 (12052)

Formula O₆P₄

MW 219.89

InChIKey VSAISIQCTGDGPU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 10

Number_Rings 3

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 3.0344

PSA 109.74

MR 34.19

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -410.5838

PM7_Total_Energy_ev -2482.13022

PM7_Electronic_Energy_ev -8738.19234

PM7_Dipole_Debye 0.00082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.157

PM7_LUMO_Energy_ev -2.246

PM7_COSMO_Area_square_ang 147.24

PM7_COSMO_Volue_cubic_ang 152.32

PM7_Electron_Affinity_ev 2.246

PM7_Ionization_Energy_ev 9.157

PM7_Energy_Gap_ev 6.911

PM7_Global_Hardness_ev 3.4555

PM7_Global_Softness_ev 0.2893937201562726

PM7_Chemical_Potential_ev -5.7015

PM7_Electronigativity_ev 5.7015

PM7_Back_Donation_Energy_ev -0.863875

PM7_Electrophilicity_ev 4.703675625813919

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

SMILES O1P2OP3OP1OP(O2)O3

Canonical_SMILES O1P2OP3OP1OP(O2)O3

InChI 1/O6P4/c1-7-2-9-4-8(1)5-10(3-7)6-9

InChI_3D 1S/O6P4/c1-7-2-9-4-8(1)5-10(3-7)6-9/t7-,8+,9-,10+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4,5,6)(7,8,9,10)/rA:10nOOOOOOPPPP/rB:;;;;;s1s2s3;s1s4s5;s2s4s6;s3s5s6;/rC:;2.0572,-.0972,0;1.0593,1.4236,0;1.787,.5617,0;.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 ChEBI37372

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37372.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37372.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37372.sdf

Formula	O₆P₄
MW	219.89
InChIKey	VSAISIQCTGDGPU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	10
Number_Rings	3
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	3.0344
PSA	109.74
MR	34.19
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-410.5838
PM7_Total_Energy_ev	-2482.13022
PM7_Electronic_Energy_ev	-8738.19234
PM7_Dipole_Debye	0.00082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.157
PM7_LUMO_Energy_ev	-2.246
PM7_COSMO_Area_square_ang	147.24
PM7_COSMO_Volue_cubic_ang	152.32
PM7_Electron_Affinity_ev	2.246
PM7_Ionization_Energy_ev	9.157
PM7_Energy_Gap_ev	6.911
PM7_Global_Hardness_ev	3.4555
PM7_Global_Softness_ev	0.2893937201562726
PM7_Chemical_Potential_ev	-5.7015
PM7_Electronigativity_ev	5.7015
PM7_Back_Donation_Energy_ev	-0.863875
PM7_Electrophilicity_ev	4.703675625813919
OPENEYE_Name	2,4,6,8,9,10-hexaoxa-1,3,5,7-tetraphosphatricyclo[3.3.1.1^{3,7}]decane
SMILES	O1P2OP3OP1OP(O2)O3
Canonical_SMILES	O1P2OP3OP1OP(O2)O3
InChI	1/O6P4/c1-7-2-9-4-8(1)5-10(3-7)6-9
InChI_3D	1S/O6P4/c1-7-2-9-4-8(1)5-10(3-7)6-9/t7-,8+,9-,10+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4,5,6)(7,8,9,10)/rA:10nOOOOOOPPPP/rB:;;;;;s1s2s3;s1s4s5;s2s4s6;s3s5s6;/rC:;2.0572,-.0972,0;1.0593,1.4236,0;1.787,.5617,0;.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	ChEBI37372
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37372.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37372.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37372.sdf