CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29112 (8587)

Formula C₁₂H₁₆NO₉P

MW 349.23

InChIKey QKMBYNRMPRKVTO-FQLLCYBXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.69

logP -0.7301

PSA 183.43

MR 76.5307

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.50177

PM7_Total_Energy_ev -4712.63504

PM7_Electronic_Energy_ev -30569.06142

PM7_Dipole_Debye 2.78973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.717

PM7_COSMO_Area_square_ang 332.99

PM7_COSMO_Volue_cubic_ang 366.08

PM7_Electron_Affinity_ev 0.717

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -4.635

PM7_Electronigativity_ev 4.635

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 2.741606049004594

OPENEYE_Name 2-[[(3~{R},4~{R})-3,4-dihydroxy-2-oxo-5-phosphonooxy-pentyl]amino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)NCC(=O)C(C(COP(=O)(O)O)O)O

Canonical_SMILES O[C@@H]([C@H](C(=O)CNc1ccccc1C(=O)O)O)COP(=O)(O)O

InChI 1/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/f/h17,19-20H

InChI_3D 1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/t10-,11+/m1/s1

AuxInfo 1/1/N:1,2,3,4,9,10,5,6,8,12,11,7,13,15,19,18,14,17,16,20,21,22,23/E:(17,18)(19,20,21)/F:1,2,3,4,9,10,5,6,8,12,11,7,13,15,19,18,17,14,20,21,16,22,23/E:(19,20)/rA:39cCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;;s8;s10s11;s6s9;d7;d8;;s7;s11;s12;;;s10;d16s20s21s22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s13;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-1.7321,4.0104,0;-.866,3.5104,0;-1.7321,7.0104,0;-1.7321,5.0104,0;-1.7321,6.0104,0;0,3.0104,0;2.5995,1.4976,0;-2.5981,3.5104,0;-1.7321,10.0104,0;1.7379,3.0001,0;-2.7321,5.0104,0;-.7321,6.0104,0;-.7321,9.0104,0;-2.7321,9.0104,0;-1.7321,8.0104,0;-1.7321,9.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;-2.2321,7.0104,0;-1.2321,7.0104,0;-1.2321,5.0104,0;-2.2321,6.0104,0;.433,3.2604,0;2.1717,3.2489,0;-2.9821,4.5774,0;-.4821,6.4434,0;-.4821,9.4434,0;-2.9821,8.5774,0;

Duplicates ChEBI29112

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29112.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29112.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29112.sdf

Formula	C₁₂H₁₆NO₉P
MW	349.23
InChIKey	QKMBYNRMPRKVTO-FQLLCYBXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.69
logP	-0.7301
PSA	183.43
MR	76.5307
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.50177
PM7_Total_Energy_ev	-4712.63504
PM7_Electronic_Energy_ev	-30569.06142
PM7_Dipole_Debye	2.78973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.717
PM7_COSMO_Area_square_ang	332.99
PM7_COSMO_Volue_cubic_ang	366.08
PM7_Electron_Affinity_ev	0.717
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-4.635
PM7_Electronigativity_ev	4.635
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	2.741606049004594
OPENEYE_Name	2-[[(3~{R},4~{R})-3,4-dihydroxy-2-oxo-5-phosphonooxy-pentyl]amino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)NCC(=O)C(C(COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]([C@H](C(=O)CNc1ccccc1C(=O)O)O)COP(=O)(O)O
InChI	1/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/f/h17,19-20H
InChI_3D	1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/t10-,11+/m1/s1
AuxInfo	1/1/N:1,2,3,4,9,10,5,6,8,12,11,7,13,15,19,18,14,17,16,20,21,22,23/E:(17,18)(19,20,21)/F:1,2,3,4,9,10,5,6,8,12,11,7,13,15,19,18,17,14,20,21,16,22,23/E:(19,20)/rA:39cCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;;s8;s10s11;s6s9;d7;d8;;s7;s11;s12;;;s10;d16s20s21s22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s13;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-1.7321,4.0104,0;-.866,3.5104,0;-1.7321,7.0104,0;-1.7321,5.0104,0;-1.7321,6.0104,0;0,3.0104,0;2.5995,1.4976,0;-2.5981,3.5104,0;-1.7321,10.0104,0;1.7379,3.0001,0;-2.7321,5.0104,0;-.7321,6.0104,0;-.7321,9.0104,0;-2.7321,9.0104,0;-1.7321,8.0104,0;-1.7321,9.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;-2.2321,7.0104,0;-1.2321,7.0104,0;-1.2321,5.0104,0;-2.2321,6.0104,0;.433,3.2604,0;2.1717,3.2489,0;-2.9821,4.5774,0;-.4821,6.4434,0;-.4821,9.4434,0;-2.9821,8.5774,0;
Duplicates	ChEBI29112
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29112.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29112.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29112.sdf