CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199501 (2542473)

Formula C₁₉H₂₁N₃O₇

MW 403.39

InChIKey FNIVJPGASZZNJW-XBTAAFKLNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 2.5036

PSA 130.37

MR 101.899

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.66215

PM7_Total_Energy_ev -5240.74199

PM7_Electronic_Energy_ev -41587.07959

PM7_Dipole_Debye 4.28424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 395.56

PM7_COSMO_Volue_cubic_ang 447.8

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -4.778

PM7_Electronigativity_ev 4.778

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 2.8817576369603635

OPENEYE_Name ~{N}-[7-(hydrazinecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4,5-trimethoxy-benzamide

SMILES c1c(c(cc2c1OCCO2)NC(=O)c3cc(c(c(c3)OC)OC)OC)C(=O)NN

Canonical_SMILES NNC(=O)c1cc2OCCOc2cc1NC(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C19H21N3O7/c1-25-15-6-10(7-16(26-2)17(15)27-3)18(23)21-12-9-14-13(28-4-5-29-14)8-11(12)19(24)22-20/h6-9H,4-5,20H2,1-3H3,(H,21,23)(H,22,24)/f/h21-22H

InChI_3D 1S/C19H21N3O7/c1-25-15-6-10(7-16(26-2)17(15)27-3)18(23)21-12-9-14-13(28-4-5-29-14)8-11(12)19(24)22-20/h6-9H,4-5,20H2,1-3H3,(H,21,23)(H,22,24)

AuxInfo 1/1/N:17,18,19,15,16,2,3,1,4,6,5,7,8,9,10,11,12,14,13,20,21,22,24,23,27,28,29,25,26/E:(1,2)(6,7)(15,16)(25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;d4s5;s1;s4d8;s2;d3;d10s11;s5;s6;;s15;;;;;s7s14;s13s20;d13;d14;s8s15;s9s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;/rC:.8679,.5078,0;-1.7249,-4.0082,0;-2.5945,-2.5069,0;.8679,-1.5035,0;;-1.7292,-3.0082,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-2.5947,-4.512,0;-3.4643,-3.0107,0;-3.4688,-4.0158,0;-1.5181,.8706,0;-.8639,-2.5069,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.7221,-6.0082,0;-5.1964,-3.008,0;-4.3327,-5.5171,0;-3.2501,.8656,0;-.8653,-1.5069,0;-2.3826,.3681,0;-1.521,1.8706,0;.0028,-3.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;-2.5903,-5.512,0;-4.3296,-2.5094,0;-4.3341,-4.5171,0;.8679,1.0078,0;-1.2912,-4.2569,0;-2.5945,-2.0069,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-1.474,-5.5741,0;-1.9702,-6.4423,0;-1.288,-6.2563,0;-4.947,-3.4414,0;-5.4457,-2.5747,0;-5.6298,-3.2574,0;-3.8327,-5.5163,0;-4.8327,-5.5178,0;-4.332,-6.0171,0;-3.2516,1.3656,0;-3.6824,.6143,0;-1.2987,-1.2575,0;-2.3812,-.1319,0;

Duplicates CHEMBL5199501

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199501.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199501.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199501.sdf

Formula	C₁₉H₂₁N₃O₇
MW	403.39
InChIKey	FNIVJPGASZZNJW-XBTAAFKLNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	2.5036
PSA	130.37
MR	101.899
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.66215
PM7_Total_Energy_ev	-5240.74199
PM7_Electronic_Energy_ev	-41587.07959
PM7_Dipole_Debye	4.28424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	395.56
PM7_COSMO_Volue_cubic_ang	447.8
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-4.778
PM7_Electronigativity_ev	4.778
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	2.8817576369603635
OPENEYE_Name	~{N}-[7-(hydrazinecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4,5-trimethoxy-benzamide
SMILES	c1c(c(cc2c1OCCO2)NC(=O)c3cc(c(c(c3)OC)OC)OC)C(=O)NN
Canonical_SMILES	NNC(=O)c1cc2OCCOc2cc1NC(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C19H21N3O7/c1-25-15-6-10(7-16(26-2)17(15)27-3)18(23)21-12-9-14-13(28-4-5-29-14)8-11(12)19(24)22-20/h6-9H,4-5,20H2,1-3H3,(H,21,23)(H,22,24)/f/h21-22H
InChI_3D	1S/C19H21N3O7/c1-25-15-6-10(7-16(26-2)17(15)27-3)18(23)21-12-9-14-13(28-4-5-29-14)8-11(12)19(24)22-20/h6-9H,4-5,20H2,1-3H3,(H,21,23)(H,22,24)
AuxInfo	1/1/N:17,18,19,15,16,2,3,1,4,6,5,7,8,9,10,11,12,14,13,20,21,22,24,23,27,28,29,25,26/E:(1,2)(6,7)(15,16)(25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;d4s5;s1;s4d8;s2;d3;d10s11;s5;s6;;s15;;;;;s7s14;s13s20;d13;d14;s8s15;s9s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;/rC:.8679,.5078,0;-1.7249,-4.0082,0;-2.5945,-2.5069,0;.8679,-1.5035,0;;-1.7292,-3.0082,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-2.5947,-4.512,0;-3.4643,-3.0107,0;-3.4688,-4.0158,0;-1.5181,.8706,0;-.8639,-2.5069,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.7221,-6.0082,0;-5.1964,-3.008,0;-4.3327,-5.5171,0;-3.2501,.8656,0;-.8653,-1.5069,0;-2.3826,.3681,0;-1.521,1.8706,0;.0028,-3.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;-2.5903,-5.512,0;-4.3296,-2.5094,0;-4.3341,-4.5171,0;.8679,1.0078,0;-1.2912,-4.2569,0;-2.5945,-2.0069,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-1.474,-5.5741,0;-1.9702,-6.4423,0;-1.288,-6.2563,0;-4.947,-3.4414,0;-5.4457,-2.5747,0;-5.6298,-3.2574,0;-3.8327,-5.5163,0;-4.8327,-5.5178,0;-4.332,-6.0171,0;-3.2516,1.3656,0;-3.6824,.6143,0;-1.2987,-1.2575,0;-2.3812,-.1319,0;
Duplicates	CHEMBL5199501
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199501.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199501.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199501.sdf