CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103691 (3799)

Formula C₁₀H₁₄N₂O₉

MW 306.23

InChIKey VJPYIHFERPFPKO-NYCDFPNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 15

Unbranched_Chain 2

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 -3.96

logP -0.6867

PSA 190.33

MR 63.4636

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -400.97224

PM7_Total_Energy_ev -4449.25664

PM7_Electronic_Energy_ev -29583.36982

PM7_Dipole_Debye 4.06642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.206

PM7_LUMO_Energy_ev -0.029

PM7_COSMO_Area_square_ang 283.94

PM7_COSMO_Volue_cubic_ang 328.6

PM7_Electron_Affinity_ev 0.029

PM7_Ionization_Energy_ev 10.206

PM7_Energy_Gap_ev 10.177

PM7_Global_Hardness_ev 5.0885

PM7_Global_Softness_ev 0.19652156824211456

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -1.272125

PM7_Electrophilicity_ev 2.573332637319446

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

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

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

InChI 1/C10H14N2O9/c13-6(14)2-1-4(8(17)18)11-10(21)12-5(9(19)20)3-7(15)16/h4-5H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H2,11,12,21)/f/h11-13,15,17,19H

InChI_3D 1S/C10H14N2O9/c13-6(14)2-1-4(8(17)18)11-10(21)12-5(9(19)20)3-7(15)16/h4-5H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H2,11,12,21)/t4-,5-/m0/s1

AuxInfo 1/1/N:8,6,7,10,9,1,2,4,3,5,12,11,13,18,14,19,16,21,15,20,17/E:(13,14)(15,16)(17,18)(19,20)/F:8,6,7,10,9,1,2,4,3,5,12,11,18,13,19,14,21,16,20,15,17/rA:35cCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s3s7;s4s8;s5s9;s5s10;d1;d2;d3;d4;d5;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s18;s19;s20;s21;/rC:;-.134,-6.4282,0;-2.366,-6.5622,0;-2.366,-2.0981,0;-1.5,-4.3301,0;-.5,-.866,0;-.634,-5.5622,0;-1,-1.7321,0;-1.5,-6.0622,0;-1.5,-2.5981,0;-2,-5.1962,0;-2,-3.4641,0;1,0,0;.866,-6.4282,0;-3.2321,-6.0622,0;-2.366,-1.0981,0;-.5,-4.3301,0;-.5,.866,0;-.634,-7.2942,0;-2.366,-7.5622,0;-3.2321,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.884,-5.1292,0;-.201,-5.3122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.25,-6.4952,0;-1.067,-2.8481,0;-2.5,-5.1962,0;-2.5,-3.4641,0;-.25,1.299,0;-.384,-7.7272,0;-2.799,-7.8122,0;-3.6651,-2.3481,0;

Duplicates CHEMBL103691

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103691.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103691.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103691.sdf

Formula	C₁₀H₁₄N₂O₉
MW	306.23
InChIKey	VJPYIHFERPFPKO-NYCDFPNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	15
Unbranched_Chain	2
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	-3.96
logP	-0.6867
PSA	190.33
MR	63.4636
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-400.97224
PM7_Total_Energy_ev	-4449.25664
PM7_Electronic_Energy_ev	-29583.36982
PM7_Dipole_Debye	4.06642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.206
PM7_LUMO_Energy_ev	-0.029
PM7_COSMO_Area_square_ang	283.94
PM7_COSMO_Volue_cubic_ang	328.6
PM7_Electron_Affinity_ev	0.029
PM7_Ionization_Energy_ev	10.206
PM7_Energy_Gap_ev	10.177
PM7_Global_Hardness_ev	5.0885
PM7_Global_Softness_ev	0.19652156824211456
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-1.272125
PM7_Electrophilicity_ev	2.573332637319446
OPENEYE_Name	(2~{S})-2-[[(1~{S})-1,2-dicarboxyethyl]carbamoylamino]pentanedioic acid
SMILES	C(=O)(CCC(C(=O)O)NC(=O)NC(C(=O)O)CC(=O)O)O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)O)CC(=O)O
InChI	1/C10H14N2O9/c13-6(14)2-1-4(8(17)18)11-10(21)12-5(9(19)20)3-7(15)16/h4-5H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H2,11,12,21)/f/h11-13,15,17,19H
InChI_3D	1S/C10H14N2O9/c13-6(14)2-1-4(8(17)18)11-10(21)12-5(9(19)20)3-7(15)16/h4-5H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H2,11,12,21)/t4-,5-/m0/s1
AuxInfo	1/1/N:8,6,7,10,9,1,2,4,3,5,12,11,13,18,14,19,16,21,15,20,17/E:(13,14)(15,16)(17,18)(19,20)/F:8,6,7,10,9,1,2,4,3,5,12,11,18,13,19,14,21,16,20,15,17/rA:35cCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s3s7;s4s8;s5s9;s5s10;d1;d2;d3;d4;d5;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s18;s19;s20;s21;/rC:;-.134,-6.4282,0;-2.366,-6.5622,0;-2.366,-2.0981,0;-1.5,-4.3301,0;-.5,-.866,0;-.634,-5.5622,0;-1,-1.7321,0;-1.5,-6.0622,0;-1.5,-2.5981,0;-2,-5.1962,0;-2,-3.4641,0;1,0,0;.866,-6.4282,0;-3.2321,-6.0622,0;-2.366,-1.0981,0;-.5,-4.3301,0;-.5,.866,0;-.634,-7.2942,0;-2.366,-7.5622,0;-3.2321,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.884,-5.1292,0;-.201,-5.3122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.25,-6.4952,0;-1.067,-2.8481,0;-2.5,-5.1962,0;-2.5,-3.4641,0;-.25,1.299,0;-.384,-7.7272,0;-2.799,-7.8122,0;-3.6651,-2.3481,0;
Duplicates	CHEMBL103691
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103691.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103691.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103691.sdf