CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16257 (5499)

Formula C₁₀H₁₃O₁₀P

MW 324.18

InChIKey QUTYKIXIUDQOLK-BYESOJPWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.34

logP -0.7766

PSA 180.63

MR 64.9845

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -458.35741

PM7_Total_Energy_ev -4534.70496

PM7_Electronic_Energy_ev -29427.79861

PM7_Dipole_Debye 1.43235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.178

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 285.99

PM7_COSMO_Volue_cubic_ang 326.66

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 10.178

PM7_Energy_Gap_ev 9.164

PM7_Global_Hardness_ev 4.582

PM7_Global_Softness_ev 0.21824530772588388

PM7_Chemical_Potential_ev -5.596

PM7_Electronigativity_ev 5.596

PM7_Back_Donation_Energy_ev -1.1455

PM7_Electrophilicity_ev 3.4171994762112616

OPENEYE_Name (3~{R},4~{S},5~{R})-5-(1-carboxyvinyloxy)-4-hydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid

SMILES C1=C(CC(C(C1OP(=O)(O)O)O)OC(=C)C(=O)O)C(=O)O

Canonical_SMILES O[C@H]1[C@@H](CC(=C[C@H]1OP(=O)(O)O)C(=O)O)OC(=C)C(=O)O

InChI 1/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/f/h12,14,16-17H

InChI_3D 1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1

AuxInfo 1/1/N:3,7,1,5,2,9,8,10,6,4,16,12,15,11,14,13,17,18,19,20,21/E:(12,13)(14,15)(16,17,18)/F:3,7,1,5,2,9,8,10,6,4,16,15,12,14,11,17,18,13,19,20,21/E:(16,17)/rA:34cCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHH/rB:d1;;s2;d3;s5;s2;s1;s7;s8s9;d4;d6;;s4;s6;s10;;;s5s9;s8;d13s17s18s20;s1;s3;s3;s7;s7;s8;s9;s10;s14;s15;s16;s17;s18;/rC:-.8675,.4975,0;;3.0978,2.546,0;0,-1,0;2.458,3.3146,0;2.8037,4.2529,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,-1.5,0;2.1639,5.0215,0;-3.8209,.9759,0;.866,-1.5,0;3.7892,4.4227,0;-1.1275,3.3488,0;-2.6608,.1671,0;-3.012,2.136,0;1.4725,3.1448,0;-1.852,1.3271,0;-2.8364,1.1515,0;-1.3001,.2469,0;3.5905,2.6309,0;2.9249,2.0768,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.866,-2,0;3.962,4.8919,0;-.9574,3.8189,0;-3.0432,-.1551,0;-2.6296,2.4581,0;

Duplicates ChEBI16257

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16257.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16257.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16257.sdf

Formula	C₁₀H₁₃O₁₀P
MW	324.18
InChIKey	QUTYKIXIUDQOLK-BYESOJPWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.34
logP	-0.7766
PSA	180.63
MR	64.9845
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-458.35741
PM7_Total_Energy_ev	-4534.70496
PM7_Electronic_Energy_ev	-29427.79861
PM7_Dipole_Debye	1.43235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.178
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	285.99
PM7_COSMO_Volue_cubic_ang	326.66
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	10.178
PM7_Energy_Gap_ev	9.164
PM7_Global_Hardness_ev	4.582
PM7_Global_Softness_ev	0.21824530772588388
PM7_Chemical_Potential_ev	-5.596
PM7_Electronigativity_ev	5.596
PM7_Back_Donation_Energy_ev	-1.1455
PM7_Electrophilicity_ev	3.4171994762112616
OPENEYE_Name	(3~{R},4~{S},5~{R})-5-(1-carboxyvinyloxy)-4-hydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid
SMILES	C1=C(CC(C(C1OP(=O)(O)O)O)OC(=C)C(=O)O)C(=O)O
Canonical_SMILES	O[C@H]1[C@@H](CC(=C[C@H]1OP(=O)(O)O)C(=O)O)OC(=C)C(=O)O
InChI	1/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/f/h12,14,16-17H
InChI_3D	1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1
AuxInfo	1/1/N:3,7,1,5,2,9,8,10,6,4,16,12,15,11,14,13,17,18,19,20,21/E:(12,13)(14,15)(16,17,18)/F:3,7,1,5,2,9,8,10,6,4,16,15,12,14,11,17,18,13,19,20,21/E:(16,17)/rA:34cCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHH/rB:d1;;s2;d3;s5;s2;s1;s7;s8s9;d4;d6;;s4;s6;s10;;;s5s9;s8;d13s17s18s20;s1;s3;s3;s7;s7;s8;s9;s10;s14;s15;s16;s17;s18;/rC:-.8675,.4975,0;;3.0978,2.546,0;0,-1,0;2.458,3.3146,0;2.8037,4.2529,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,-1.5,0;2.1639,5.0215,0;-3.8209,.9759,0;.866,-1.5,0;3.7892,4.4227,0;-1.1275,3.3488,0;-2.6608,.1671,0;-3.012,2.136,0;1.4725,3.1448,0;-1.852,1.3271,0;-2.8364,1.1515,0;-1.3001,.2469,0;3.5905,2.6309,0;2.9249,2.0768,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.866,-2,0;3.962,4.8919,0;-.9574,3.8189,0;-3.0432,-.1551,0;-2.6296,2.4581,0;
Duplicates	ChEBI16257
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16257.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16257.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16257.sdf