CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193600_p0 (2536109)

Formula C₂₀H₁₈N₂O₄

MW 350.37

InChIKey MZYGGHRDOGLHJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.4208

PSA 53.05

MR 96.781

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.32357

PM7_Total_Energy_ev -4250.29462

PM7_Electronic_Energy_ev -33586.11774

PM7_Dipole_Debye 2.95349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 338.9

PM7_COSMO_Volue_cubic_ang 403.83

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 7.485

PM7_Global_Hardness_ev 3.7425

PM7_Global_Softness_ev 0.26720106880427524

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -0.935625

PM7_Electrophilicity_ev 2.985872578490314

OPENEYE_Name 1-[5-([1,3]dioxolo[4,5-f]isoquinolin-8-yl)-1,3-benzodioxol-4-yl]-~{N},~{N}-dimethyl-methanamine

SMILES c1cc2c(c3c1cnc(c3)c4ccc5c(c4CN(C)C)OCO5)OCO2

Canonical_SMILES CN(Cc1c(ccc2c1OCO2)c1ncc2c(c1)c1OCOc1cc2)C

InChI 1/C20H18N2O4/c1-22(2)9-15-13(4-6-18-20(15)26-11-24-18)16-7-14-12(8-21-16)3-5-17-19(14)25-10-23-17/h3-8H,9-11H2,1-2H3

InChI_3D 1S/C20H18N2O4/c1-22(2)9-15-13(4-6-18-20(15)26-11-24-18)16-7-14-12(8-21-16)3-5-17-19(14)25-10-23-17/h3-8H,9-11H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,20,16,17,7,9,8,10,15,11,12,13,14,21,22,23,24,25,26/E:(1,2)/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;d5s7;s2;d9;s3;s4;s8d11;s10d12;s5s9;;;;;s10;s6d15;s18s19s20;s11s16;s12s17;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:2.6038,-.4989,0;-.8718,2.5089,0;3.4748,.0022,0;-1.742,3.0131,0;.8679,1.5134,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0056,0;-.8675,1.5031,0;-1.7333,1.0015,0;3.4726,1.0054,0;-2.6078,2.5014,0;2.6012,1.5124,0;-2.6034,1.4943,0;0,1.0056,0;3.817,2.5999,0;-4.1554,1.9912,0;-2.5872,-1.5027,0;-.8552,-1.4943,0;-1.7285,.0015,0;;-1.7236,-.9985,0;4.224,1.6775,0;-3.5669,2.8083,0;2.814,2.4976,0;-3.5599,1.1789,0;2.6037,-.9989,0;-.4391,2.7595,0;3.9079,-.2477,0;-1.7441,3.513,0;.8679,2.0134,0;.8677,-.9978,0;3.7146,3.0893,0;4.293,2.7529,0;-4.5284,2.3242,0;-4.5255,1.655,0;-2.3351,-1.9345,0;-3.019,-1.7548,0;-2.8393,-1.0709,0;-1.1031,-1.9285,0;-.6073,-1.0601,0;-.4209,-1.7422,0;-2.2285,-.0009,0;-1.2285,.0039,0;

Duplicates CHEMBL5193600_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193600_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193600_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193600_p0.sdf

Formula	C₂₀H₁₈N₂O₄
MW	350.37
InChIKey	MZYGGHRDOGLHJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.4208
PSA	53.05
MR	96.781
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.32357
PM7_Total_Energy_ev	-4250.29462
PM7_Electronic_Energy_ev	-33586.11774
PM7_Dipole_Debye	2.95349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	338.9
PM7_COSMO_Volue_cubic_ang	403.83
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	7.485
PM7_Global_Hardness_ev	3.7425
PM7_Global_Softness_ev	0.26720106880427524
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-0.935625
PM7_Electrophilicity_ev	2.985872578490314
OPENEYE_Name	1-[5-([1,3]dioxolo[4,5-f]isoquinolin-8-yl)-1,3-benzodioxol-4-yl]-~{N},~{N}-dimethyl-methanamine
SMILES	c1cc2c(c3c1cnc(c3)c4ccc5c(c4CN(C)C)OCO5)OCO2
Canonical_SMILES	CN(Cc1c(ccc2c1OCO2)c1ncc2c(c1)c1OCOc1cc2)C
InChI	1/C20H18N2O4/c1-22(2)9-15-13(4-6-18-20(15)26-11-24-18)16-7-14-12(8-21-16)3-5-17-19(14)25-10-23-17/h3-8H,9-11H2,1-2H3
InChI_3D	1S/C20H18N2O4/c1-22(2)9-15-13(4-6-18-20(15)26-11-24-18)16-7-14-12(8-21-16)3-5-17-19(14)25-10-23-17/h3-8H,9-11H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,20,16,17,7,9,8,10,15,11,12,13,14,21,22,23,24,25,26/E:(1,2)/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;d5s7;s2;d9;s3;s4;s8d11;s10d12;s5s9;;;;;s10;s6d15;s18s19s20;s11s16;s12s17;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:2.6038,-.4989,0;-.8718,2.5089,0;3.4748,.0022,0;-1.742,3.0131,0;.8679,1.5134,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0056,0;-.8675,1.5031,0;-1.7333,1.0015,0;3.4726,1.0054,0;-2.6078,2.5014,0;2.6012,1.5124,0;-2.6034,1.4943,0;0,1.0056,0;3.817,2.5999,0;-4.1554,1.9912,0;-2.5872,-1.5027,0;-.8552,-1.4943,0;-1.7285,.0015,0;;-1.7236,-.9985,0;4.224,1.6775,0;-3.5669,2.8083,0;2.814,2.4976,0;-3.5599,1.1789,0;2.6037,-.9989,0;-.4391,2.7595,0;3.9079,-.2477,0;-1.7441,3.513,0;.8679,2.0134,0;.8677,-.9978,0;3.7146,3.0893,0;4.293,2.7529,0;-4.5284,2.3242,0;-4.5255,1.655,0;-2.3351,-1.9345,0;-3.019,-1.7548,0;-2.8393,-1.0709,0;-1.1031,-1.9285,0;-.6073,-1.0601,0;-.4209,-1.7422,0;-2.2285,-.0009,0;-1.2285,.0039,0;
Duplicates	CHEMBL5193600_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193600_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193600_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193600_p0.sdf