CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5958 (2584)

Formula C₉H₁₃N₃O

MW 179.22

InChIKey NYMGNSNKLVNMIA-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 1.5062

PSA 54.02

MR 49.6489

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.38045

PM7_Total_Energy_ev -2134.13102

PM7_Electronic_Energy_ev -12048.30106

PM7_Dipole_Debye 3.17515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.277

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 222.06

PM7_COSMO_Volue_cubic_ang 227.45

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 9.277

PM7_Energy_Gap_ev 8.343

PM7_Global_Hardness_ev 4.1715

PM7_Global_Softness_ev 0.239721922569819

PM7_Chemical_Potential_ev -5.1055

PM7_Electronigativity_ev 5.1055

PM7_Back_Donation_Energy_ev -1.042875

PM7_Electrophilicity_ev 3.1243114287426583

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

SMILES c1cnccc1C(=O)NNC(C)C

Canonical_SMILES CC(NNC(=O)c1ccncc1)C

InChI 1/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)

AuxInfo 1/1/N:7,8,1,2,3,4,9,5,6,10,12,11,13/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:26nCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s5;;;s7s8;s3d4;s6;s9s11;d6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1.75,0;3.0981,-1.384,0;2.0981,-3.116,0;2.5981,-2.25,0;0,2.0104,0;.866,-2.25,0;1.7321,-1.75,0;-.866,-2.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5311,-1.634,0;2.6651,-1.134,0;3.3481,-.951,0;1.6651,-2.866,0;2.5311,-3.366,0;1.8481,-3.549,0;3.0311,-2.5,0;.866,-2.75,0;1.7321,-1.25,0;

Duplicates ChEBI5958

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5958.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5958.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5958.sdf

Formula	C₉H₁₃N₃O
MW	179.22
InChIKey	NYMGNSNKLVNMIA-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	1.5062
PSA	54.02
MR	49.6489
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.38045
PM7_Total_Energy_ev	-2134.13102
PM7_Electronic_Energy_ev	-12048.30106
PM7_Dipole_Debye	3.17515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.277
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	222.06
PM7_COSMO_Volue_cubic_ang	227.45
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	9.277
PM7_Energy_Gap_ev	8.343
PM7_Global_Hardness_ev	4.1715
PM7_Global_Softness_ev	0.239721922569819
PM7_Chemical_Potential_ev	-5.1055
PM7_Electronigativity_ev	5.1055
PM7_Back_Donation_Energy_ev	-1.042875
PM7_Electrophilicity_ev	3.1243114287426583
OPENEYE_Name	~{N}'-isopropylpyridine-4-carbohydrazide
SMILES	c1cnccc1C(=O)NNC(C)C
Canonical_SMILES	CC(NNC(=O)c1ccncc1)C
InChI	1/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)
AuxInfo	1/1/N:7,8,1,2,3,4,9,5,6,10,12,11,13/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:26nCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s5;;;s7s8;s3d4;s6;s9s11;d6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1.75,0;3.0981,-1.384,0;2.0981,-3.116,0;2.5981,-2.25,0;0,2.0104,0;.866,-2.25,0;1.7321,-1.75,0;-.866,-2.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5311,-1.634,0;2.6651,-1.134,0;3.3481,-.951,0;1.6651,-2.866,0;2.5311,-3.366,0;1.8481,-3.549,0;3.0311,-2.5,0;.866,-2.75,0;1.7321,-1.25,0;
Duplicates	ChEBI5958
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5958.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5958.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5958.sdf