CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177618_p0 (93880)

Formula C₇H₉N₃O₂

MW 167.17

InChIKey YCFJXOFFQLPCHD-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.29

logP -0.1626

PSA 78.01

MR 44.5082

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.30664

PM7_Total_Energy_ev -2130.22965

PM7_Electronic_Energy_ev -11134.51789

PM7_Dipole_Debye 4.18292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev 0.342

PM7_COSMO_Area_square_ang 184.41

PM7_COSMO_Volue_cubic_ang 187.73

PM7_Electron_Affinity_ev -0.342

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 9.881

PM7_Global_Hardness_ev 4.9405

PM7_Global_Softness_ev 0.2024086630907803

PM7_Chemical_Potential_ev -4.5985

PM7_Electronigativity_ev 4.5985

PM7_Back_Donation_Energy_ev -1.235125

PM7_Electrophilicity_ev 2.140087263434875

OPENEYE_Name (6~{S})-4,5,6,7-tetrahydro-3~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid

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

Canonical_SMILES OC(=O)[C@@H]1Cc2nc[nH]c2CN1

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/h10-11H

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)/t5-/m0/s1

AuxInfo 1/1/N:5,6,1,2,7,3,4,10,8,9,11,12/E:(11,12)/F:5,6,1,2,7,3,4,10,8,9,12,11/rA:21cCCCCCCCNNNOOHHHHHHHHH/rB:;d2;;s2;s3;s4s5;d1s2;s1s3;s6s7;d4;s4;s1;s5;s5;s6;s6;s7;s9;s10;s12;/rC:3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-1.7228,-.3072,0;.868,.5079,0;.868,-1.5037,0;;2.6938,.311,0;2.6938,-1.3184,0;0,-1.0058,0;-2.3671,.4576,0;-2.063,-1.2476,0;3.7858,-.5036,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.1728,.4692,0;2.8483,-1.7939,0;-.4327,-1.2564,0;-2.5553,-1.3354,0;

Duplicates ChEBI177618_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177618_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177618_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177618_p0.sdf

Formula	C₇H₉N₃O₂
MW	167.17
InChIKey	YCFJXOFFQLPCHD-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.29
logP	-0.1626
PSA	78.01
MR	44.5082
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.30664
PM7_Total_Energy_ev	-2130.22965
PM7_Electronic_Energy_ev	-11134.51789
PM7_Dipole_Debye	4.18292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	0.342
PM7_COSMO_Area_square_ang	184.41
PM7_COSMO_Volue_cubic_ang	187.73
PM7_Electron_Affinity_ev	-0.342
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	9.881
PM7_Global_Hardness_ev	4.9405
PM7_Global_Softness_ev	0.2024086630907803
PM7_Chemical_Potential_ev	-4.5985
PM7_Electronigativity_ev	4.5985
PM7_Back_Donation_Energy_ev	-1.235125
PM7_Electrophilicity_ev	2.140087263434875
OPENEYE_Name	(6~{S})-4,5,6,7-tetrahydro-3~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILES	c1nc2c([nH]1)CNC(C2)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1Cc2nc[nH]c2CN1
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/h10-11H
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)/t5-/m0/s1
AuxInfo	1/1/N:5,6,1,2,7,3,4,10,8,9,11,12/E:(11,12)/F:5,6,1,2,7,3,4,10,8,9,12,11/rA:21cCCCCCCCNNNOOHHHHHHHHH/rB:;d2;;s2;s3;s4s5;d1s2;s1s3;s6s7;d4;s4;s1;s5;s5;s6;s6;s7;s9;s10;s12;/rC:3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-1.7228,-.3072,0;.868,.5079,0;.868,-1.5037,0;;2.6938,.311,0;2.6938,-1.3184,0;0,-1.0058,0;-2.3671,.4576,0;-2.063,-1.2476,0;3.7858,-.5036,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.1728,.4692,0;2.8483,-1.7939,0;-.4327,-1.2564,0;-2.5553,-1.3354,0;
Duplicates	ChEBI177618_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177618_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177618_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177618_p0.sdf