CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102566 (2712)

Formula C₉H₁₂N₂O₉

MW 292.2

InChIKey XCABUIRBMDMXAE-SZMKYLDPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.12

logP -1.0768

PSA 190.33

MR 58.6566

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -390.96518

PM7_Total_Energy_ev -4299.32877

PM7_Electronic_Energy_ev -26327.61812

PM7_Dipole_Debye 7.49818

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.406

PM7_LUMO_Energy_ev 0.044

PM7_COSMO_Area_square_ang 286.81

PM7_COSMO_Volue_cubic_ang 316.11

PM7_Electron_Affinity_ev -0.044

PM7_Ionization_Energy_ev 10.406

PM7_Energy_Gap_ev 10.45

PM7_Global_Hardness_ev 5.225

PM7_Global_Softness_ev 0.19138755980861244

PM7_Chemical_Potential_ev -5.181

PM7_Electronigativity_ev 5.181

PM7_Back_Donation_Energy_ev -1.30625

PM7_Electrophilicity_ev 2.568685263157895

OPENEYE_Name (2~{S})-2-[[(1~{S})-1,2-dicarboxyethyl]carbamoylamino]butanedioic acid

SMILES C(=O)(CC(C(=O)O)NC(=O)NC(C(=O)O)CC(=O)O)O

Canonical_SMILES O=C(N[C@H](C(=O)O)CC(=O)O)N[C@H](C(=O)O)CC(=O)O

InChI 1/C9H12N2O9/c12-5(13)1-3(7(16)17)10-9(20)11-4(8(18)19)2-6(14)15/h3-4H,1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H2,10,11,20)/f/h10-12,14,16,18H

InChI_3D 1S/C9H12N2O9/c12-5(13)1-3(7(16)17)10-9(20)11-4(8(18)19)2-6(14)15/h3-4H,1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H2,10,11,20)/t3-,4-/m0/s1

AuxInfo 1/1/N:6,7,8,9,1,2,3,4,5,10,11,12,17,13,18,14,19,15,20,16/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13,14,15)(16,17,18,19)/gE:(1,2)(3,4)/F:6,7,8,9,1,2,3,4,5,10,11,17,12,18,13,19,14,20,15,16/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,14)(13,15)(16,18)(17,19)/rA:32cCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHH/rB:;;;;s1;s2;s3s6;s4s7;s5s8;s5s9;d1;d2;d3;d4;d5;s1;s2;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s17;s18;s19;s20;/rC:;-.366,-5.5622,0;-2.2321,.134,0;-2.2321,-4.3301,0;-1.366,-2.0981,0;-.5,-.866,0;-.866,-4.6962,0;-1.366,-.366,0;-1.366,-3.8301,0;-1.866,-1.2321,0;-1.866,-2.9641,0;1,0,0;.634,-5.5622,0;-3.0981,-.366,0;-2.2321,-5.3301,0;-.366,-2.0981,0;-.5,.866,0;-.866,-6.4282,0;-2.2321,1.134,0;-3.0981,-3.8301,0;-.067,-1.116,0;-.75,-1.299,0;-.433,-4.4462,0;-1.299,-4.9462,0;-1.116,.067,0;-.933,-3.5801,0;-2.366,-1.2321,0;-2.366,-2.9641,0;-.25,1.299,0;-.616,-6.8612,0;-2.6651,1.384,0;-3.5311,-4.0801,0;

Duplicates CHEMBL102566

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102566.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102566.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102566.sdf

Formula	C₉H₁₂N₂O₉
MW	292.2
InChIKey	XCABUIRBMDMXAE-SZMKYLDPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.12
logP	-1.0768
PSA	190.33
MR	58.6566
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-390.96518
PM7_Total_Energy_ev	-4299.32877
PM7_Electronic_Energy_ev	-26327.61812
PM7_Dipole_Debye	7.49818
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.406
PM7_LUMO_Energy_ev	0.044
PM7_COSMO_Area_square_ang	286.81
PM7_COSMO_Volue_cubic_ang	316.11
PM7_Electron_Affinity_ev	-0.044
PM7_Ionization_Energy_ev	10.406
PM7_Energy_Gap_ev	10.45
PM7_Global_Hardness_ev	5.225
PM7_Global_Softness_ev	0.19138755980861244
PM7_Chemical_Potential_ev	-5.181
PM7_Electronigativity_ev	5.181
PM7_Back_Donation_Energy_ev	-1.30625
PM7_Electrophilicity_ev	2.568685263157895
OPENEYE_Name	(2~{S})-2-[[(1~{S})-1,2-dicarboxyethyl]carbamoylamino]butanedioic acid
SMILES	C(=O)(CC(C(=O)O)NC(=O)NC(C(=O)O)CC(=O)O)O
Canonical_SMILES	O=C(N[C@H](C(=O)O)CC(=O)O)N[C@H](C(=O)O)CC(=O)O
InChI	1/C9H12N2O9/c12-5(13)1-3(7(16)17)10-9(20)11-4(8(18)19)2-6(14)15/h3-4H,1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H2,10,11,20)/f/h10-12,14,16,18H
InChI_3D	1S/C9H12N2O9/c12-5(13)1-3(7(16)17)10-9(20)11-4(8(18)19)2-6(14)15/h3-4H,1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H2,10,11,20)/t3-,4-/m0/s1
AuxInfo	1/1/N:6,7,8,9,1,2,3,4,5,10,11,12,17,13,18,14,19,15,20,16/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13,14,15)(16,17,18,19)/gE:(1,2)(3,4)/F:6,7,8,9,1,2,3,4,5,10,11,17,12,18,13,19,14,20,15,16/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,14)(13,15)(16,18)(17,19)/rA:32cCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHH/rB:;;;;s1;s2;s3s6;s4s7;s5s8;s5s9;d1;d2;d3;d4;d5;s1;s2;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s17;s18;s19;s20;/rC:;-.366,-5.5622,0;-2.2321,.134,0;-2.2321,-4.3301,0;-1.366,-2.0981,0;-.5,-.866,0;-.866,-4.6962,0;-1.366,-.366,0;-1.366,-3.8301,0;-1.866,-1.2321,0;-1.866,-2.9641,0;1,0,0;.634,-5.5622,0;-3.0981,-.366,0;-2.2321,-5.3301,0;-.366,-2.0981,0;-.5,.866,0;-.866,-6.4282,0;-2.2321,1.134,0;-3.0981,-3.8301,0;-.067,-1.116,0;-.75,-1.299,0;-.433,-4.4462,0;-1.299,-4.9462,0;-1.116,.067,0;-.933,-3.5801,0;-2.366,-1.2321,0;-2.366,-2.9641,0;-.25,1.299,0;-.616,-6.8612,0;-2.6651,1.384,0;-3.5311,-4.0801,0;
Duplicates	CHEMBL102566
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102566.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102566.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102566.sdf