CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3937_p7 (1575)

Formula C₁₁H₁₁N₃O₆

MW 281.22

InChIKey XGCZNSAJOHDWQS-UUCXMNGWNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.87

logP -0.3037

PSA 157.19

MR 68.1255

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.86771

PM7_Total_Energy_ev -3832.30037

PM7_Electronic_Energy_ev -24940.23175

PM7_Dipole_Debye 10.93223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.747

PM7_LUMO_Energy_ev 5.429

PM7_COSMO_Area_square_ang 266.62

PM7_COSMO_Volue_cubic_ang 303.88

PM7_Electron_Affinity_ev -5.429

PM7_Ionization_Energy_ev 2.747

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev 1.341

PM7_Electronigativity_ev -1.341

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 0.2199463062622309

OPENEYE_Name (4~{S},6~{S})-4-(2-carboxylatoethyl)-3,5,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ium-4,6-dicarboxylate

SMILES c1nc2c([nH]1)C([NH2+]C(C2)C(=O)[O-])(C(=O)[O-])CCC(=O)[O-]

Canonical_SMILES OC(=O)CC[C@@]1([NH2+][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)/p-2/fC11H11N3O6/h13-14H/q-2

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)/p+1/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:m/E:m/rA:31cCCCCCCCCCCCNNN+OOOO-O-O-HHHHHHHHHHH/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;s14;/rC:3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;-.5955,-1.6456,0;-.2595,2.8521,0;3.284,4.3817,0;.868,-.4979,0;;.868,1.5137,0;2.6397,3.6169,0;1.9955,2.8521,0;2.6938,-.3126,0;2.6938,1.3168,0;0,1.0058,0;-1.5799,-1.8211,0;.0807,3.7924,0;4.2685,4.2061,0;.0488,-2.4104,0;-1.2439,2.6765,0;2.9438,5.322,0;3.7858,.5022,0;1.1887,-.8815,0;.5468,-.8811,0;-.4925,.0864,0;3.0221,3.2948,0;2.2574,3.939,0;1.6131,3.1742,0;2.3779,2.53,0;2.8483,1.7923,0;-.4922,.918,0;-.1728,1.475,0;

Duplicates ChEBI3937_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3937_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3937_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3937_p7.sdf

Formula	C₁₁H₁₁N₃O₆
MW	281.22
InChIKey	XGCZNSAJOHDWQS-UUCXMNGWNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.87
logP	-0.3037
PSA	157.19
MR	68.1255
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.86771
PM7_Total_Energy_ev	-3832.30037
PM7_Electronic_Energy_ev	-24940.23175
PM7_Dipole_Debye	10.93223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.747
PM7_LUMO_Energy_ev	5.429
PM7_COSMO_Area_square_ang	266.62
PM7_COSMO_Volue_cubic_ang	303.88
PM7_Electron_Affinity_ev	-5.429
PM7_Ionization_Energy_ev	2.747
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	1.341
PM7_Electronigativity_ev	-1.341
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	0.2199463062622309
OPENEYE_Name	(4~{S},6~{S})-4-(2-carboxylatoethyl)-3,5,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ium-4,6-dicarboxylate
SMILES	c1nc2c([nH]1)C([NH2+]C(C2)C(=O)[O-])(C(=O)[O-])CCC(=O)[O-]
Canonical_SMILES	OC(=O)CC[C@@]1([NH2+][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)/p-2/fC11H11N3O6/h13-14H/q-2
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)/p+1/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:m/E:m/rA:31cCCCCCCCCCCCNNN+OOOO-O-O-HHHHHHHHHHH/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;s14;/rC:3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;-.5955,-1.6456,0;-.2595,2.8521,0;3.284,4.3817,0;.868,-.4979,0;;.868,1.5137,0;2.6397,3.6169,0;1.9955,2.8521,0;2.6938,-.3126,0;2.6938,1.3168,0;0,1.0058,0;-1.5799,-1.8211,0;.0807,3.7924,0;4.2685,4.2061,0;.0488,-2.4104,0;-1.2439,2.6765,0;2.9438,5.322,0;3.7858,.5022,0;1.1887,-.8815,0;.5468,-.8811,0;-.4925,.0864,0;3.0221,3.2948,0;2.2574,3.939,0;1.6131,3.1742,0;2.3779,2.53,0;2.8483,1.7923,0;-.4922,.918,0;-.1728,1.475,0;
Duplicates	ChEBI3937_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3937_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3937_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3937_p7.sdf