CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193990_t0 (2536551)

Formula C₁₀H₁₀N₂O₃

MW 206.2

InChIKey MAXKETMQKNTYGT-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 1.5096

PSA 73.58

MR 53.1121

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.04641

PM7_Total_Energy_ev -2619.58289

PM7_Electronic_Energy_ev -14181.99452

PM7_Dipole_Debye 3.15156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 231.83

PM7_COSMO_Volue_cubic_ang 233.25

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -4.975

PM7_Electronigativity_ev 4.975

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 3.026488750305698

OPENEYE_Name (~{E})-3-(1,3-benzodioxol-5-yl)prop-2-enehydrazide

SMILES c1cc2c(cc1C=CC(=O)NN)OCO2

Canonical_SMILES NNC(=O)/C=C/c1ccc2c(c1)OCO2

InChI 1/C10H10N2O3/c11-12-10(13)4-2-7-1-3-8-9(5-7)15-6-14-8/h1-5H,6,11H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H10N2O3/c11-12-10(13)4-2-7-1-3-8-9(5-7)15-6-14-8/h1-5H,6,11H2,(H,12,13)/b4-2+

AuxInfo 1/1/N:1,7,2,8,3,10,4,5,6,9,11,12,13,14,15/F:m/rA:25nCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s9s11;d9;s5s10;s6s10;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-.8639,-2.507,0;-1.7292,-3.0082,0;3.2858,-.5036,0;-2.5932,-4.5094,0;-1.7278,-4.0082,0;-2.596,-2.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.2987,-1.2576,0;-.4306,-2.7564,0;3.6573,-.169,0;3.6574,-.8382,0;-2.5925,-5.0094,0;-3.0265,-4.26,0;-1.2945,-4.2576,0;

Duplicates CHEMBL5193990_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193990_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193990_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193990_t0.sdf

Formula	C₁₀H₁₀N₂O₃
MW	206.2
InChIKey	MAXKETMQKNTYGT-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	1.5096
PSA	73.58
MR	53.1121
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.04641
PM7_Total_Energy_ev	-2619.58289
PM7_Electronic_Energy_ev	-14181.99452
PM7_Dipole_Debye	3.15156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	231.83
PM7_COSMO_Volue_cubic_ang	233.25
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-4.975
PM7_Electronigativity_ev	4.975
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	3.026488750305698
OPENEYE_Name	(~{E})-3-(1,3-benzodioxol-5-yl)prop-2-enehydrazide
SMILES	c1cc2c(cc1C=CC(=O)NN)OCO2
Canonical_SMILES	NNC(=O)/C=C/c1ccc2c(c1)OCO2
InChI	1/C10H10N2O3/c11-12-10(13)4-2-7-1-3-8-9(5-7)15-6-14-8/h1-5H,6,11H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H10N2O3/c11-12-10(13)4-2-7-1-3-8-9(5-7)15-6-14-8/h1-5H,6,11H2,(H,12,13)/b4-2+
AuxInfo	1/1/N:1,7,2,8,3,10,4,5,6,9,11,12,13,14,15/F:m/rA:25nCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s9s11;d9;s5s10;s6s10;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-.8639,-2.507,0;-1.7292,-3.0082,0;3.2858,-.5036,0;-2.5932,-4.5094,0;-1.7278,-4.0082,0;-2.596,-2.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.2987,-1.2576,0;-.4306,-2.7564,0;3.6573,-.169,0;3.6574,-.8382,0;-2.5925,-5.0094,0;-3.0265,-4.26,0;-1.2945,-4.2576,0;
Duplicates	CHEMBL5193990_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193990_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193990_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193990_t0.sdf