CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182222_s0 (97434)

Formula C₁₃H₁₆N₂O₆

MW 296.28

InChIKey FKDSAXOHMLWBNA-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP 0.7125

PSA 124.96

MR 73.0307

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.84869

PM7_Total_Energy_ev -3957.40796

PM7_Electronic_Energy_ev -26398.37429

PM7_Dipole_Debye 6.20083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 308.03

PM7_COSMO_Volue_cubic_ang 340.12

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 8.158

PM7_Global_Hardness_ev 4.079

PM7_Global_Softness_ev 0.24515812699190978

PM7_Chemical_Potential_ev -4.777

PM7_Electronigativity_ev 4.777

PM7_Back_Donation_Energy_ev -1.01975

PM7_Electrophilicity_ev 2.797221010051483

OPENEYE_Name methyl (2~{R},3~{R})-2-[(3-formamido-2-hydroxy-benzoyl)amino]-3-hydroxy-butanoate

SMILES c1cc(c(c(c1)NC=O)O)C(=O)NC(C(=O)OC)C(C)O

Canonical_SMILES C[C@H]([C@H](C(=O)OC)NC(=O)c1cccc(c1O)NC=O)O

InChI 1/C13H16N2O6/c1-7(17)10(13(20)21-2)15-12(19)8-4-3-5-9(11(8)18)14-6-16/h3-7,10,17-18H,1-2H3,(H,14,16)(H,15,19)/f/h14-15H

InChI_3D 1S/C13H16N2O6/c1-7(17)10(13(20)21-2)15-12(19)8-4-3-5-9(11(8)18)14-6-16/h3-7,10,17-18H,1-2H3,(H,14,16)(H,15,19)/t7-,10-/m1/s1

AuxInfo 1/1/N:10,11,1,2,3,7,13,4,5,12,6,8,9,14,15,16,20,19,17,18,21/F:m/rA:37cCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;;;;s9;s10s12;s5s7;s8s12;d7;d8;d9;s6;s13;s9s11;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5995,1.4976,0;-1.735,2.0001,0;-3.1029,2.6301,0;-1.6106,5.2326,0;-4.6003,1.7596,0;-2.6054,3.4976,0;-2.108,4.3651,0;1.735,2.0001,0;-1.7379,3.0001,0;2.5966,.4976,0;-2.5995,1.4976,0;-2.6003,1.7655,0;0,3.0104,0;-2.9755,4.8625,0;-4.1029,2.6271,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0333,1.7463,0;-1.1768,4.9839,0;-2.0443,5.4813,0;-1.3618,5.6663,0;-5.0341,2.0084,0;-4.1666,1.5109,0;-4.849,1.3259,0;-3.0392,3.7463,0;-1.6743,4.1164,0;1.7365,2.5001,0;-1.3057,3.2514,0;.433,3.2604,0;-2.977,5.3625,0;

Duplicates ChEBI182222_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182222_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182222_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182222_s0.sdf

Formula	C₁₃H₁₆N₂O₆
MW	296.28
InChIKey	FKDSAXOHMLWBNA-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	0.7125
PSA	124.96
MR	73.0307
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.84869
PM7_Total_Energy_ev	-3957.40796
PM7_Electronic_Energy_ev	-26398.37429
PM7_Dipole_Debye	6.20083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	308.03
PM7_COSMO_Volue_cubic_ang	340.12
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	8.158
PM7_Global_Hardness_ev	4.079
PM7_Global_Softness_ev	0.24515812699190978
PM7_Chemical_Potential_ev	-4.777
PM7_Electronigativity_ev	4.777
PM7_Back_Donation_Energy_ev	-1.01975
PM7_Electrophilicity_ev	2.797221010051483
OPENEYE_Name	methyl (2~{R},3~{R})-2-[(3-formamido-2-hydroxy-benzoyl)amino]-3-hydroxy-butanoate
SMILES	c1cc(c(c(c1)NC=O)O)C(=O)NC(C(=O)OC)C(C)O
Canonical_SMILES	C[C@H]([C@H](C(=O)OC)NC(=O)c1cccc(c1O)NC=O)O
InChI	1/C13H16N2O6/c1-7(17)10(13(20)21-2)15-12(19)8-4-3-5-9(11(8)18)14-6-16/h3-7,10,17-18H,1-2H3,(H,14,16)(H,15,19)/f/h14-15H
InChI_3D	1S/C13H16N2O6/c1-7(17)10(13(20)21-2)15-12(19)8-4-3-5-9(11(8)18)14-6-16/h3-7,10,17-18H,1-2H3,(H,14,16)(H,15,19)/t7-,10-/m1/s1
AuxInfo	1/1/N:10,11,1,2,3,7,13,4,5,12,6,8,9,14,15,16,20,19,17,18,21/F:m/rA:37cCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;;;;s9;s10s12;s5s7;s8s12;d7;d8;d9;s6;s13;s9s11;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5995,1.4976,0;-1.735,2.0001,0;-3.1029,2.6301,0;-1.6106,5.2326,0;-4.6003,1.7596,0;-2.6054,3.4976,0;-2.108,4.3651,0;1.735,2.0001,0;-1.7379,3.0001,0;2.5966,.4976,0;-2.5995,1.4976,0;-2.6003,1.7655,0;0,3.0104,0;-2.9755,4.8625,0;-4.1029,2.6271,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0333,1.7463,0;-1.1768,4.9839,0;-2.0443,5.4813,0;-1.3618,5.6663,0;-5.0341,2.0084,0;-4.1666,1.5109,0;-4.849,1.3259,0;-3.0392,3.7463,0;-1.6743,4.1164,0;1.7365,2.5001,0;-1.3057,3.2514,0;.433,3.2604,0;-2.977,5.3625,0;
Duplicates	ChEBI182222_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182222_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182222_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182222_s0.sdf