CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180128 (96054)

Formula C₉H₉N₃O₃

MW 207.19

InChIKey DXVGDKXFBVHCCE-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP -0.0293

PSA 76.6

MR 52.0998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.56898

PM7_Total_Energy_ev -2670.2062

PM7_Electronic_Energy_ev -15104.74413

PM7_Dipole_Debye 2.84934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 220.55

PM7_COSMO_Volue_cubic_ang 229.89

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 2.8164423986066187

OPENEYE_Name 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid

SMILES c1cc2nn(c(=O)n2cc1)CCC(=O)O

Canonical_SMILES OC(=O)CCn1nc2n(c1=O)cccc2

InChI 1/C9H9N3O3/c13-8(14)4-6-12-9(15)11-5-2-1-3-7(11)10-12/h1-3,5H,4,6H2,(H,13,14)/f/h13H

InChI_3D 1S/C9H9N3O3/c13-8(14)4-6-12-9(15)11-5-2-1-3-7(11)10-12/h1-3,5H,4,6H2,(H,13,14)

AuxInfo 1/1/N:1,3,2,8,4,9,5,7,6,10,11,12,14,15,13/E:(13,14)/F:1,3,2,8,4,9,5,7,6,10,11,12,15,14,13/rA:24nCCCCCCCCCNNNOOOHHHHHHHHH/rB:d1;s1;d3;s2;;;s7;s8;d5;s4s5s6;s6s9s10;d6;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s15;/rC:;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;6.2858,.5024,0;5.2858,.5023,0;4.2858,.5023,0;2.6938,-.3126,0;1.736,1.0058,0;3.2858,.5022,0;3.0029,2.2678,0;6.7859,-.3636,0;6.7857,1.3684,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;5.2858,.0023,0;5.2858,1.0023,0;4.2858,.0023,0;4.2858,1.0023,0;7.2857,1.3685,0;

Duplicates ChEBI180128

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180128.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180128.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180128.sdf

Formula	C₉H₉N₃O₃
MW	207.19
InChIKey	DXVGDKXFBVHCCE-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	-0.0293
PSA	76.6
MR	52.0998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.56898
PM7_Total_Energy_ev	-2670.2062
PM7_Electronic_Energy_ev	-15104.74413
PM7_Dipole_Debye	2.84934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	220.55
PM7_COSMO_Volue_cubic_ang	229.89
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	2.8164423986066187
OPENEYE_Name	3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid
SMILES	c1cc2nn(c(=O)n2cc1)CCC(=O)O
Canonical_SMILES	OC(=O)CCn1nc2n(c1=O)cccc2
InChI	1/C9H9N3O3/c13-8(14)4-6-12-9(15)11-5-2-1-3-7(11)10-12/h1-3,5H,4,6H2,(H,13,14)/f/h13H
InChI_3D	1S/C9H9N3O3/c13-8(14)4-6-12-9(15)11-5-2-1-3-7(11)10-12/h1-3,5H,4,6H2,(H,13,14)
AuxInfo	1/1/N:1,3,2,8,4,9,5,7,6,10,11,12,14,15,13/E:(13,14)/F:1,3,2,8,4,9,5,7,6,10,11,12,15,14,13/rA:24nCCCCCCCCCNNNOOOHHHHHHHHH/rB:d1;s1;d3;s2;;;s7;s8;d5;s4s5s6;s6s9s10;d6;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s15;/rC:;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;6.2858,.5024,0;5.2858,.5023,0;4.2858,.5023,0;2.6938,-.3126,0;1.736,1.0058,0;3.2858,.5022,0;3.0029,2.2678,0;6.7859,-.3636,0;6.7857,1.3684,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;5.2858,.0023,0;5.2858,1.0023,0;4.2858,.0023,0;4.2858,1.0023,0;7.2857,1.3685,0;
Duplicates	ChEBI180128
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180128.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180128.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180128.sdf