CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177618_p7 (93881)

Formula C₇H₉N₃O₂

MW 167.17

InChIKey YCFJXOFFQLPCHD-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.58

logP 0.0516

PSA 82.59

MR 45.4709

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.49149

PM7_Total_Energy_ev -2129.01041

PM7_Electronic_Energy_ev -11186.75639

PM7_Dipole_Debye 14.81342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 183

PM7_COSMO_Volue_cubic_ang 186.61

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -4.894

PM7_Electronigativity_ev 4.894

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 2.7689290173410406

OPENEYE_Name (6~{S})-4,5,6,7-tetrahydro-3~{H}-imidazo[4,5-c]pyridin-5-ium-6-carboxylate

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

Canonical_SMILES OC(=O)[C@@H]1Cc2nc[nH]c2C[NH2+]1

InChI 1/C7H9N3O2/c11-7(12)5-1-4-6(2-8-5)10-3-9-4/h3,5,8H,1-2H2,(H,9,10)(H,11,12)/f/h8,10H

InChI_3D 1S/C7H9N3O2/c11-7(12)5-1-4-6(2-8-5)10-3-9-4/h3,5,8H,1-2H2,(H,9,10)(H,11,12)/p+1/t5-/m0/s1

AuxInfo 1/1/N:5,6,1,2,7,3,4,10,8,9,11,12/E:(11,12)/F:m/E:m/rA:21cCCCCCCCNNN+OO-HHHHHHHHH/rB:;d2;;s2;s3;s4s5;d1s2;s1s3;s6s7;d4;s4;s1;s5;s5;s6;s6;s7;s9;s10;s10;/rC:3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;-.5955,-1.6456,0;.868,-.4979,0;.868,1.5137,0;;2.6938,-.3126,0;2.6938,1.3168,0;0,1.0058,0;-1.5799,-1.8211,0;.0488,-2.4104,0;3.7858,.5022,0;1.1887,-.8815,0;.5468,-.8811,0;.5459,1.8961,0;1.1901,1.8961,0;-.4925,.0864,0;2.8483,1.7923,0;-.4922,.918,0;-.1728,1.475,0;

Duplicates ChEBI177618_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177618_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177618_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177618_p7.sdf

Formula	C₇H₉N₃O₂
MW	167.17
InChIKey	YCFJXOFFQLPCHD-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.58
logP	0.0516
PSA	82.59
MR	45.4709
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.49149
PM7_Total_Energy_ev	-2129.01041
PM7_Electronic_Energy_ev	-11186.75639
PM7_Dipole_Debye	14.81342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	183
PM7_COSMO_Volue_cubic_ang	186.61
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-4.894
PM7_Electronigativity_ev	4.894
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	2.7689290173410406
OPENEYE_Name	(6~{S})-4,5,6,7-tetrahydro-3~{H}-imidazo[4,5-c]pyridin-5-ium-6-carboxylate
SMILES	c1nc2c([nH]1)C[NH2+]C(C2)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1Cc2nc[nH]c2C[NH2+]1
InChI	1/C7H9N3O2/c11-7(12)5-1-4-6(2-8-5)10-3-9-4/h3,5,8H,1-2H2,(H,9,10)(H,11,12)/f/h8,10H
InChI_3D	1S/C7H9N3O2/c11-7(12)5-1-4-6(2-8-5)10-3-9-4/h3,5,8H,1-2H2,(H,9,10)(H,11,12)/p+1/t5-/m0/s1
AuxInfo	1/1/N:5,6,1,2,7,3,4,10,8,9,11,12/E:(11,12)/F:m/E:m/rA:21cCCCCCCCNNN+OO-HHHHHHHHH/rB:;d2;;s2;s3;s4s5;d1s2;s1s3;s6s7;d4;s4;s1;s5;s5;s6;s6;s7;s9;s10;s10;/rC:3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;-.5955,-1.6456,0;.868,-.4979,0;.868,1.5137,0;;2.6938,-.3126,0;2.6938,1.3168,0;0,1.0058,0;-1.5799,-1.8211,0;.0488,-2.4104,0;3.7858,.5022,0;1.1887,-.8815,0;.5468,-.8811,0;.5459,1.8961,0;1.1901,1.8961,0;-.4925,.0864,0;2.8483,1.7923,0;-.4922,.918,0;-.1728,1.475,0;
Duplicates	ChEBI177618_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177618_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177618_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177618_p7.sdf