CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193990_t1 (2536552)

Formula C₁₀H₁₀N₂O₃

MW 206.2

InChIKey AGNDOWSBDFTJKE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.0052

PSA 71.74

MR 52.0467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.19573

PM7_Total_Energy_ev -2618.88152

PM7_Electronic_Energy_ev -14318.50442

PM7_Dipole_Debye 1.87681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -1.785

PM7_COSMO_Area_square_ang 229.68

PM7_COSMO_Volue_cubic_ang 235.38

PM7_Electron_Affinity_ev 1.785

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 7.18

PM7_Global_Hardness_ev 3.59

PM7_Global_Softness_ev 0.2785515320334262

PM7_Chemical_Potential_ev -5.375

PM7_Electronigativity_ev 5.375

PM7_Back_Donation_Energy_ev -0.8975

PM7_Electrophilicity_ev 4.023763927576602

OPENEYE_Name 3-(1,3-benzodioxol-5-yl)-~{N}-imino-propanamide

SMILES c1cc2c(cc1CCC(=O)N=N)OCO2

Canonical_SMILES N=NC(=O)CCc1ccc2c(c1)OCO2

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

InChI_3D 1S/C10H10N2O3/c11-12-10(13)4-2-7-1-3-8-9(5-7)15-6-14-8/h1,3,5,11H,2,4,6H2/b12-11-

AuxInfo 1/0/N:1,7,2,8,3,10,4,5,6,9,11,12,13,14,15/rA:25nCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;;;s9w11;d9;s5s10;s6s10;s1;s2;s3;s7;s7;s8;s8;s10;s10;s11;/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;-1.7306,-2.0082,0;-2.596,-2.5094,0;3.2858,-.5036,0;-3.4599,-4.0107,0;-2.5946,-3.5094,0;-3.4627,-2.0107,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;3.6573,-.169,0;3.6574,-.8382,0;-3.4592,-4.5107,0;

Duplicates CHEMBL5193990_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193990_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193990_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193990_t1.sdf

Formula	C₁₀H₁₀N₂O₃
MW	206.2
InChIKey	AGNDOWSBDFTJKE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.0052
PSA	71.74
MR	52.0467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.19573
PM7_Total_Energy_ev	-2618.88152
PM7_Electronic_Energy_ev	-14318.50442
PM7_Dipole_Debye	1.87681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-1.785
PM7_COSMO_Area_square_ang	229.68
PM7_COSMO_Volue_cubic_ang	235.38
PM7_Electron_Affinity_ev	1.785
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	7.18
PM7_Global_Hardness_ev	3.59
PM7_Global_Softness_ev	0.2785515320334262
PM7_Chemical_Potential_ev	-5.375
PM7_Electronigativity_ev	5.375
PM7_Back_Donation_Energy_ev	-0.8975
PM7_Electrophilicity_ev	4.023763927576602
OPENEYE_Name	3-(1,3-benzodioxol-5-yl)-~{N}-imino-propanamide
SMILES	c1cc2c(cc1CCC(=O)N=N)OCO2
Canonical_SMILES	N=NC(=O)CCc1ccc2c(c1)OCO2
InChI	1/C10H10N2O3/c11-12-10(13)4-2-7-1-3-8-9(5-7)15-6-14-8/h1,3,5,11H,2,4,6H2
InChI_3D	1S/C10H10N2O3/c11-12-10(13)4-2-7-1-3-8-9(5-7)15-6-14-8/h1,3,5,11H,2,4,6H2/b12-11-
AuxInfo	1/0/N:1,7,2,8,3,10,4,5,6,9,11,12,13,14,15/rA:25nCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;;;s9w11;d9;s5s10;s6s10;s1;s2;s3;s7;s7;s8;s8;s10;s10;s11;/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;-1.7306,-2.0082,0;-2.596,-2.5094,0;3.2858,-.5036,0;-3.4599,-4.0107,0;-2.5946,-3.5094,0;-3.4627,-2.0107,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;3.6573,-.169,0;3.6574,-.8382,0;-3.4592,-4.5107,0;
Duplicates	CHEMBL5193990_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193990_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193990_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193990_t1.sdf