CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191884 (2534225)

Formula C₁₈H₂₁N₃O₆

MW 375.38

InChIKey UKSULQOADROKJQ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.9949

PSA 113.3

MR 97.2283

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.58156

PM7_Total_Energy_ev -4822.2564

PM7_Electronic_Energy_ev -37879.70111

PM7_Dipole_Debye 5.04298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.359

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 376.46

PM7_COSMO_Volue_cubic_ang 422.9

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.359

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -4.5025

PM7_Electronigativity_ev 4.5025

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 2.6283555361078696

OPENEYE_Name 6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide

SMILES c1c(c(cc2c1OCCO2)Nc3cc(c(c(c3)OC)OC)OC)C(=O)NN

Canonical_SMILES NNC(=O)c1cc2OCCOc2cc1Nc1cc(OC)c(c(c1)OC)OC

InChI 1/C18H21N3O6/c1-23-15-6-10(7-16(24-2)17(15)25-3)20-12-9-14-13(26-4-5-27-14)8-11(12)18(22)21-19/h6-9,20H,4-5,19H2,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H21N3O6/c1-23-15-6-10(7-16(24-2)17(15)25-3)20-12-9-14-13(26-4-5-27-14)8-11(12)18(22)21-19/h6-9,20H,4-5,19H2,1-3H3,(H,21,22)

AuxInfo 1/1/N:16,17,18,14,15,3,4,1,2,7,5,6,8,9,10,11,12,13,19,20,21,22,25,26,27,23,24/E:(1,2)(6,7)(15,16)(23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;s3;d4;d10s11;s5;;s14;;;;;s6s7;s13s19;d13;s8s14;s9s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;/rC:.8679,.5078,0;.8679,-1.5035,0;-.6447,-3.3791,0;-2.3797,-3.3816,0;;0,-1.0057,0;-1.5129,-2.8829,0;1.7358,0,0;1.7371,-1.0057,0;-.6432,-4.3843,0;-2.3782,-4.3868,0;-1.51,-4.8932,0;-.8675,.4975,0;3.4735,.0022,0;3.4748,-1.0035,0;1.7399,-4.7489,0;-3.2466,-5.8855,0;-.6419,-6.392,0;-2.5995,.4925,0;-1.5143,-1.8829,0;-1.732,-.005,0;-.8704,1.4975,0;2.6012,.5067,0;2.6038,-1.5046,0;.8761,-5.2527,0;-3.245,-4.8855,0;-1.5086,-5.8932,0;.8679,1.0078,0;.8677,-2.0035,0;-.2124,-3.1279,0;-2.8127,-3.1316,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;1.488,-4.317,0;1.9918,-5.1808,0;2.1719,-4.497,0;-2.7466,-5.8862,0;-3.2473,-6.3855,0;-3.7466,-5.8847,0;-.3925,-5.9586,0;-.8913,-6.8254,0;-.2085,-6.6414,0;-2.601,.9925,0;-3.0318,.2412,0;-1.9477,-1.6335,0;-1.7306,-.505,0;

Duplicates CHEMBL5191884

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191884.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191884.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191884.sdf

Formula	C₁₈H₂₁N₃O₆
MW	375.38
InChIKey	UKSULQOADROKJQ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.9949
PSA	113.3
MR	97.2283
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.58156
PM7_Total_Energy_ev	-4822.2564
PM7_Electronic_Energy_ev	-37879.70111
PM7_Dipole_Debye	5.04298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.359
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	376.46
PM7_COSMO_Volue_cubic_ang	422.9
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.359
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-4.5025
PM7_Electronigativity_ev	4.5025
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	2.6283555361078696
OPENEYE_Name	6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
SMILES	c1c(c(cc2c1OCCO2)Nc3cc(c(c(c3)OC)OC)OC)C(=O)NN
Canonical_SMILES	NNC(=O)c1cc2OCCOc2cc1Nc1cc(OC)c(c(c1)OC)OC
InChI	1/C18H21N3O6/c1-23-15-6-10(7-16(24-2)17(15)25-3)20-12-9-14-13(26-4-5-27-14)8-11(12)18(22)21-19/h6-9,20H,4-5,19H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H21N3O6/c1-23-15-6-10(7-16(24-2)17(15)25-3)20-12-9-14-13(26-4-5-27-14)8-11(12)18(22)21-19/h6-9,20H,4-5,19H2,1-3H3,(H,21,22)
AuxInfo	1/1/N:16,17,18,14,15,3,4,1,2,7,5,6,8,9,10,11,12,13,19,20,21,22,25,26,27,23,24/E:(1,2)(6,7)(15,16)(23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;s3;d4;d10s11;s5;;s14;;;;;s6s7;s13s19;d13;s8s14;s9s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;/rC:.8679,.5078,0;.8679,-1.5035,0;-.6447,-3.3791,0;-2.3797,-3.3816,0;;0,-1.0057,0;-1.5129,-2.8829,0;1.7358,0,0;1.7371,-1.0057,0;-.6432,-4.3843,0;-2.3782,-4.3868,0;-1.51,-4.8932,0;-.8675,.4975,0;3.4735,.0022,0;3.4748,-1.0035,0;1.7399,-4.7489,0;-3.2466,-5.8855,0;-.6419,-6.392,0;-2.5995,.4925,0;-1.5143,-1.8829,0;-1.732,-.005,0;-.8704,1.4975,0;2.6012,.5067,0;2.6038,-1.5046,0;.8761,-5.2527,0;-3.245,-4.8855,0;-1.5086,-5.8932,0;.8679,1.0078,0;.8677,-2.0035,0;-.2124,-3.1279,0;-2.8127,-3.1316,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;1.488,-4.317,0;1.9918,-5.1808,0;2.1719,-4.497,0;-2.7466,-5.8862,0;-3.2473,-6.3855,0;-3.7466,-5.8847,0;-.3925,-5.9586,0;-.8913,-6.8254,0;-.2085,-6.6414,0;-2.601,.9925,0;-3.0318,.2412,0;-1.9477,-1.6335,0;-1.7306,-.505,0;
Duplicates	CHEMBL5191884
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191884.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191884.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191884.sdf