CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3937_p0 (1574)

Formula C₁₁H₁₃N₃O₆

MW 283.24

InChIKey XGCZNSAJOHDWQS-RCPNDDNVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -8.01

logP -0.5179

PSA 152.61

MR 67.1628

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.61278

PM7_Total_Energy_ev -3857.46884

PM7_Electronic_Energy_ev -25537.39061

PM7_Dipole_Debye 1.62942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.794

PM7_LUMO_Energy_ev -0.097

PM7_COSMO_Area_square_ang 272.87

PM7_COSMO_Volue_cubic_ang 308.73

PM7_Electron_Affinity_ev 0.097

PM7_Ionization_Energy_ev 9.794

PM7_Energy_Gap_ev 9.697

PM7_Global_Hardness_ev 4.8485

PM7_Global_Softness_ev 0.20624935547076415

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -1.212125

PM7_Electrophilicity_ev 2.5222203000928123

OPENEYE_Name (4~{S},6~{S})-4-(2-carboxyethyl)-3,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4,6-dicarboxylic acid

SMILES c1nc2c([nH]1)C(NC(C2)C(=O)O)(C(=O)O)CCC(=O)O

Canonical_SMILES OC(=O)CC[C@@]1(N[C@@H](Cc2c1[nH]cn2)C(=O)O)C(=O)O

InChI 1/C11H13N3O6/c15-7(16)1-2-11(10(19)20)8-5(12-4-13-8)3-6(14-11)9(17)18/h4,6,14H,1-3H2,(H,12,13)(H,15,16)(H,17,18)(H,19,20)/f/h13,15,17,19H

InChI_3D 1S/C11H13N3O6/c15-7(16)1-2-11(10(19)20)8-5(12-4-13-8)3-6(14-11)9(17)18/h4,6,14H,1-3H2,(H,12,13)(H,15,16)(H,17,18)(H,19,20)/t6-,11-/m0/s1

AuxInfo 1/1/N:10,11,7,1,2,8,6,3,4,5,9,12,13,14,17,20,15,18,16,19/E:(15,16)(17,18)(19,20)/F:10,11,7,1,2,8,6,3,4,5,9,12,13,14,20,17,18,15,19,16/rA:33cCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHH/rB:;d2;;;;s2;s4s7;s3s5;s6;s9s10;d1s2;s1s3;s8s9;d4;d5;d6;s4;s5;s6;s1;s7;s7;s8;s10;s10;s11;s11;s13;s14;s18;s19;s20;/rC:3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-1.7228,-.3072,0;-.2561,-2.8449,0;3.2736,-4.3804,0;.868,.5079,0;;.868,-1.5037,0;2.6321,-3.6133,0;1.9906,-2.8462,0;2.6938,.311,0;2.6938,-1.3184,0;0,-1.0058,0;-2.3671,.4576,0;.0864,-3.7844,0;2.93,-5.3195,0;-2.063,-1.2476,0;-1.241,-2.6718,0;4.2587,-4.2084,0;3.7858,-.5036,0;.5459,.8903,0;1.1901,.8903,0;-.1728,.4692,0;2.2485,-3.934,0;3.0157,-3.2926,0;2.3742,-2.5254,0;1.6071,-3.1669,0;2.8483,-1.7939,0;-.4327,-1.2564,0;-2.5553,-1.3354,0;-1.5622,-3.055,0;4.5795,-4.592,0;

Duplicates ChEBI3937_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3937_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3937_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3937_p0.sdf

Formula	C₁₁H₁₃N₃O₆
MW	283.24
InChIKey	XGCZNSAJOHDWQS-RCPNDDNVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-8.01
logP	-0.5179
PSA	152.61
MR	67.1628
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.61278
PM7_Total_Energy_ev	-3857.46884
PM7_Electronic_Energy_ev	-25537.39061
PM7_Dipole_Debye	1.62942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.794
PM7_LUMO_Energy_ev	-0.097
PM7_COSMO_Area_square_ang	272.87
PM7_COSMO_Volue_cubic_ang	308.73
PM7_Electron_Affinity_ev	0.097
PM7_Ionization_Energy_ev	9.794
PM7_Energy_Gap_ev	9.697
PM7_Global_Hardness_ev	4.8485
PM7_Global_Softness_ev	0.20624935547076415
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-1.212125
PM7_Electrophilicity_ev	2.5222203000928123
OPENEYE_Name	(4~{S},6~{S})-4-(2-carboxyethyl)-3,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4,6-dicarboxylic acid
SMILES	c1nc2c([nH]1)C(NC(C2)C(=O)O)(C(=O)O)CCC(=O)O
Canonical_SMILES	OC(=O)CC[C@@]1(N[C@@H](Cc2c1[nH]cn2)C(=O)O)C(=O)O
InChI	1/C11H13N3O6/c15-7(16)1-2-11(10(19)20)8-5(12-4-13-8)3-6(14-11)9(17)18/h4,6,14H,1-3H2,(H,12,13)(H,15,16)(H,17,18)(H,19,20)/f/h13,15,17,19H
InChI_3D	1S/C11H13N3O6/c15-7(16)1-2-11(10(19)20)8-5(12-4-13-8)3-6(14-11)9(17)18/h4,6,14H,1-3H2,(H,12,13)(H,15,16)(H,17,18)(H,19,20)/t6-,11-/m0/s1
AuxInfo	1/1/N:10,11,7,1,2,8,6,3,4,5,9,12,13,14,17,20,15,18,16,19/E:(15,16)(17,18)(19,20)/F:10,11,7,1,2,8,6,3,4,5,9,12,13,14,20,17,18,15,19,16/rA:33cCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHH/rB:;d2;;;;s2;s4s7;s3s5;s6;s9s10;d1s2;s1s3;s8s9;d4;d5;d6;s4;s5;s6;s1;s7;s7;s8;s10;s10;s11;s11;s13;s14;s18;s19;s20;/rC:3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-1.7228,-.3072,0;-.2561,-2.8449,0;3.2736,-4.3804,0;.868,.5079,0;;.868,-1.5037,0;2.6321,-3.6133,0;1.9906,-2.8462,0;2.6938,.311,0;2.6938,-1.3184,0;0,-1.0058,0;-2.3671,.4576,0;.0864,-3.7844,0;2.93,-5.3195,0;-2.063,-1.2476,0;-1.241,-2.6718,0;4.2587,-4.2084,0;3.7858,-.5036,0;.5459,.8903,0;1.1901,.8903,0;-.1728,.4692,0;2.2485,-3.934,0;3.0157,-3.2926,0;2.3742,-2.5254,0;1.6071,-3.1669,0;2.8483,-1.7939,0;-.4327,-1.2564,0;-2.5553,-1.3354,0;-1.5622,-3.055,0;4.5795,-4.592,0;
Duplicates	ChEBI3937_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3937_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3937_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3937_p0.sdf