CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7207 (3254)

Formula C₈H₉N₃O₂

MW 179.18

InChIKey CVBGNAKQQUWBQV-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP 0.6443

PSA 71.09

MR 45.0419

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.67737

PM7_Total_Energy_ev -2252.60325

PM7_Electronic_Energy_ev -11611.63961

PM7_Dipole_Debye 2.42941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 211.08

PM7_COSMO_Volue_cubic_ang 208.85

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -5.164

PM7_Electronigativity_ev 5.164

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 3.2784479960658963

OPENEYE_Name ~{N}'-acetylpyridine-4-carbohydrazide

SMILES c1cnccc1C(=O)NNC(=O)C

Canonical_SMILES O=C(c1ccncc1)NNC(=O)C

InChI 1/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)/f/h10-11H

InChI_3D 1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)

AuxInfo 1/1/N:8,1,2,3,4,7,5,6,9,11,10,13,12/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCCCNNNOOHHHHHHHHH/rB:;d1;s2;s1d2;s5;;s7;s3d4;s6;s7s10;d6;d7;s1;s2;s3;s4;s8;s8;s8;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;1.7321,-3,0;1.7321,-4,0;0,2.0104,0;.866,-1.5,0;.866,-2.5,0;-.866,-1.5,0;2.5981,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2321,-4,0;2.2321,-4,0;1.7321,-4.5,0;1.299,-1.25,0;.433,-2.75,0;

Duplicates ChEBI7207

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7207.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7207.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7207.sdf

Formula	C₈H₉N₃O₂
MW	179.18
InChIKey	CVBGNAKQQUWBQV-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	0.6443
PSA	71.09
MR	45.0419
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.67737
PM7_Total_Energy_ev	-2252.60325
PM7_Electronic_Energy_ev	-11611.63961
PM7_Dipole_Debye	2.42941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	211.08
PM7_COSMO_Volue_cubic_ang	208.85
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-5.164
PM7_Electronigativity_ev	5.164
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	3.2784479960658963
OPENEYE_Name	~{N}'-acetylpyridine-4-carbohydrazide
SMILES	c1cnccc1C(=O)NNC(=O)C
Canonical_SMILES	O=C(c1ccncc1)NNC(=O)C
InChI	1/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)/f/h10-11H
InChI_3D	1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)
AuxInfo	1/1/N:8,1,2,3,4,7,5,6,9,11,10,13,12/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCCCNNNOOHHHHHHHHH/rB:;d1;s2;s1d2;s5;;s7;s3d4;s6;s7s10;d6;d7;s1;s2;s3;s4;s8;s8;s8;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;1.7321,-3,0;1.7321,-4,0;0,2.0104,0;.866,-1.5,0;.866,-2.5,0;-.866,-1.5,0;2.5981,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2321,-4,0;2.2321,-4,0;1.7321,-4.5,0;1.299,-1.25,0;.433,-2.75,0;
Duplicates	ChEBI7207
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7207.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7207.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7207.sdf