CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50272_s0 (14371)

Formula C₁₀H₂₀O₇P₂

MW 314.21

InChIKey AORLUAKWVIEOLL-YMKVGHJJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

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 2.03

logP 2.4511

PSA 132.91

MR 70.3184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -415.71557

PM7_Total_Energy_ev -3921.54399

PM7_Electronic_Energy_ev -24518.04331

PM7_Dipole_Debye 3.05628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev -1.523

PM7_COSMO_Area_square_ang 316.58

PM7_COSMO_Volue_cubic_ang 354.9

PM7_Electron_Affinity_ev 1.523

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -5.362

PM7_Electronigativity_ev 5.362

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 3.744600677259703

OPENEYE_Name [(1~{R},3~{R})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl phosphono hydrogen phosphate

SMILES C(=C(C)C)C1C(C1(C)C)COP(=O)(O)OP(=O)(O)O

Canonical_SMILES CC(=C[C@@H]1[C@H](C1(C)C)CO[P@](=O)(OP(=O)(O)O)O)C

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

InChI_3D 1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/t8-,9-/m1/s1

AuxInfo 1/1/N:6,7,8,9,1,10,2,3,4,5,11,13,14,12,15,16,17,18,19/E:(1,2)(3,4)(11,12,13)(14,15)/F:6,7,8,9,1,10,2,3,4,5,13,14,11,15,12,16,17,18,19/E:(1,2)(3,4)(11,12)/rA:39cCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;s3s4;s2;s2;s5;s5;s4;;;;;;s10;;d11s13s14s17;d12s15s16s17;s1;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;;1,0,0;.5,.8682,0;-1.2862,-2.3121,0;-1.8791,-.6847,0;-.2663,1.5107,0;1.841,1.9926,0;1.9399,.3413,0;4.8438,-1.7958,0;3.4785,1.964,0;3.5626,-1.1972,0;5.4424,-.5145,0;4.7598,1.3654,0;2.8799,.6827,0;4.1612,.0841,0;4.5025,-.8559,0;3.8198,1.024,0;.2098,-1.3061,0;-.47,.1707,0;1.0866,-.4924,0;-.7937,-2.3987,0;-1.3728,-2.8045,0;-1.7786,-2.2255,0;-2.2004,-1.0679,0;-1.5579,-.3016,0;-2.2623,-.3635,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;1.5197,2.3757,0;2.1622,1.6095,0;2.2241,2.3138,0;1.7693,.8113,0;2.1106,-.1286,0;3.4754,-1.6895,0;5.5296,-.0222,0;4.8469,1.8577,0;

Duplicates ChEBI50272_s0;ChEBI50273_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50272_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50272_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50272_s0.sdf

Formula	C₁₀H₂₀O₇P₂
MW	314.21
InChIKey	AORLUAKWVIEOLL-YMKVGHJJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
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	2.03
logP	2.4511
PSA	132.91
MR	70.3184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-415.71557
PM7_Total_Energy_ev	-3921.54399
PM7_Electronic_Energy_ev	-24518.04331
PM7_Dipole_Debye	3.05628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	-1.523
PM7_COSMO_Area_square_ang	316.58
PM7_COSMO_Volue_cubic_ang	354.9
PM7_Electron_Affinity_ev	1.523
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-5.362
PM7_Electronigativity_ev	5.362
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	3.744600677259703
OPENEYE_Name	[(1~{R},3~{R})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl phosphono hydrogen phosphate
SMILES	C(=C(C)C)C1C(C1(C)C)COP(=O)(O)OP(=O)(O)O
Canonical_SMILES	CC(=C[C@@H]1[C@H](C1(C)C)CO[P@](=O)(OP(=O)(O)O)O)C
InChI	1/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/f/h11-12,14H
InChI_3D	1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/t8-,9-/m1/s1
AuxInfo	1/1/N:6,7,8,9,1,10,2,3,4,5,11,13,14,12,15,16,17,18,19/E:(1,2)(3,4)(11,12,13)(14,15)/F:6,7,8,9,1,10,2,3,4,5,13,14,11,15,12,16,17,18,19/E:(1,2)(3,4)(11,12)/rA:39cCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;s3s4;s2;s2;s5;s5;s4;;;;;;s10;;d11s13s14s17;d12s15s16s17;s1;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;;1,0,0;.5,.8682,0;-1.2862,-2.3121,0;-1.8791,-.6847,0;-.2663,1.5107,0;1.841,1.9926,0;1.9399,.3413,0;4.8438,-1.7958,0;3.4785,1.964,0;3.5626,-1.1972,0;5.4424,-.5145,0;4.7598,1.3654,0;2.8799,.6827,0;4.1612,.0841,0;4.5025,-.8559,0;3.8198,1.024,0;.2098,-1.3061,0;-.47,.1707,0;1.0866,-.4924,0;-.7937,-2.3987,0;-1.3728,-2.8045,0;-1.7786,-2.2255,0;-2.2004,-1.0679,0;-1.5579,-.3016,0;-2.2623,-.3635,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;1.5197,2.3757,0;2.1622,1.6095,0;2.2241,2.3138,0;1.7693,.8113,0;2.1106,-.1286,0;3.4754,-1.6895,0;5.5296,-.0222,0;4.8469,1.8577,0;
Duplicates	ChEBI50272_s0;ChEBI50273_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50272_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50272_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50272_s0.sdf