CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195682 (2538414)

Formula C₂₁H₁₈N₂O₅

MW 378.38

InChIKey JXCSTESBYFFJSF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 3.6258

PSA 70.12

MR 102.177

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.08814

PM7_Total_Energy_ev -4668.83543

PM7_Electronic_Energy_ev -36781.77144

PM7_Dipole_Debye 5.65294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 363.77

PM7_COSMO_Volue_cubic_ang 430.64

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 7.3

PM7_Global_Hardness_ev 3.65

PM7_Global_Softness_ev 0.273972602739726

PM7_Chemical_Potential_ev -4.991

PM7_Electronigativity_ev 4.991

PM7_Back_Donation_Energy_ev -0.9125

PM7_Electrophilicity_ev 3.4123398630136985

OPENEYE_Name ~{N}-[2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]ethyl]-~{N}-methyl-formamide

SMILES c1cc2c(c3c1cc(nc3)c4cc5c(cc4CCN(C=O)C)OCO5)OCO2

Canonical_SMILES O=CN(CCc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1)C

InChI 1/C21H18N2O5/c1-23(10-24)5-4-14-7-19-20(27-11-26-19)8-15(14)17-6-13-2-3-18-21(28-12-25-18)16(13)9-22-17/h2-3,6-10H,4-5,11-12H2,1H3

InChI_3D 1S/C21H18N2O5/c1-23(10-24)5-4-14-7-19-20(27-11-26-19)8-15(14)17-6-13-2-3-18-21(28-12-25-18)16(13)9-22-17/h2-3,6-10H,4-5,11-12H2,1H3

AuxInfo 1/0/N:19,1,2,20,21,3,5,4,6,16,18,17,7,10,9,8,15,11,13,12,14,22,23,24,25,27,26,28/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;;;;s10;s20;s6d15;s16s19s21;d16;s11s17;s12s18;s13s18;s14s17;s1;s2;s3;s4;s5;s6;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;-.861,-1.5069,0;-2.6016,-.4985,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;-.8653,-.5012,0;-1.7356,.003,0;3.4726,1.0054,0;-1.7356,-2.0034,0;-2.607,-1.4985,0;2.6012,1.5124,0;;-.8693,3.5029,0;3.817,2.5999,0;-2.9482,-3.0919,0;-2.6013,3.503,0;-1.7355,1.003,0;-1.7354,2.003,0;0,1.0056,0;-1.7353,3.003,0;-.8692,4.5029,0;4.224,1.6775,0;-1.9466,-2.988,0;-3.3565,-2.1712,0;2.814,2.4976,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4283,-1.7575,0;-3.0341,-.2476,0;.8679,2.0134,0;-.4363,3.2529,0;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-2.3513,3.936,0;-2.8514,3.0701,0;-3.0343,3.7531,0;-1.2355,1.0029,0;-2.2355,1.003,0;-1.2354,2.0029,0;-2.2354,2.003,0;

Duplicates CHEMBL5195682

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195682.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195682.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195682.sdf

Formula	C₂₁H₁₈N₂O₅
MW	378.38
InChIKey	JXCSTESBYFFJSF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	3.6258
PSA	70.12
MR	102.177
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.08814
PM7_Total_Energy_ev	-4668.83543
PM7_Electronic_Energy_ev	-36781.77144
PM7_Dipole_Debye	5.65294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	363.77
PM7_COSMO_Volue_cubic_ang	430.64
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	7.3
PM7_Global_Hardness_ev	3.65
PM7_Global_Softness_ev	0.273972602739726
PM7_Chemical_Potential_ev	-4.991
PM7_Electronigativity_ev	4.991
PM7_Back_Donation_Energy_ev	-0.9125
PM7_Electrophilicity_ev	3.4123398630136985
OPENEYE_Name	~{N}-[2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]ethyl]-~{N}-methyl-formamide
SMILES	c1cc2c(c3c1cc(nc3)c4cc5c(cc4CCN(C=O)C)OCO5)OCO2
Canonical_SMILES	O=CN(CCc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1)C
InChI	1/C21H18N2O5/c1-23(10-24)5-4-14-7-19-20(27-11-26-19)8-15(14)17-6-13-2-3-18-21(28-12-25-18)16(13)9-22-17/h2-3,6-10H,4-5,11-12H2,1H3
InChI_3D	1S/C21H18N2O5/c1-23(10-24)5-4-14-7-19-20(27-11-26-19)8-15(14)17-6-13-2-3-18-21(28-12-25-18)16(13)9-22-17/h2-3,6-10H,4-5,11-12H2,1H3
AuxInfo	1/0/N:19,1,2,20,21,3,5,4,6,16,18,17,7,10,9,8,15,11,13,12,14,22,23,24,25,27,26,28/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;;;;s10;s20;s6d15;s16s19s21;d16;s11s17;s12s18;s13s18;s14s17;s1;s2;s3;s4;s5;s6;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;-.861,-1.5069,0;-2.6016,-.4985,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;-.8653,-.5012,0;-1.7356,.003,0;3.4726,1.0054,0;-1.7356,-2.0034,0;-2.607,-1.4985,0;2.6012,1.5124,0;;-.8693,3.5029,0;3.817,2.5999,0;-2.9482,-3.0919,0;-2.6013,3.503,0;-1.7355,1.003,0;-1.7354,2.003,0;0,1.0056,0;-1.7353,3.003,0;-.8692,4.5029,0;4.224,1.6775,0;-1.9466,-2.988,0;-3.3565,-2.1712,0;2.814,2.4976,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4283,-1.7575,0;-3.0341,-.2476,0;.8679,2.0134,0;-.4363,3.2529,0;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-2.3513,3.936,0;-2.8514,3.0701,0;-3.0343,3.7531,0;-1.2355,1.0029,0;-2.2355,1.003,0;-1.2354,2.0029,0;-2.2354,2.003,0;
Duplicates	CHEMBL5195682
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195682.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195682.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195682.sdf