CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191703_p7 (2534035)

Formula C₂₀H₁₉N₂O₄

MW 351.38

InChIKey AAIHVZUDNKOBAV-SEGADIOLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 2.4425

PSA 66.42

MR 97.9444

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.54612

PM7_Total_Energy_ev -4258.19959

PM7_Electronic_Energy_ev -33170.8524

PM7_Dipole_Debye 8.12367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.161

PM7_LUMO_Energy_ev -4.069

PM7_COSMO_Area_square_ang 351.5

PM7_COSMO_Volue_cubic_ang 396.38

PM7_Electron_Affinity_ev 4.069

PM7_Ionization_Energy_ev 11.161

PM7_Energy_Gap_ev 7.092

PM7_Global_Hardness_ev 3.546

PM7_Global_Softness_ev 0.2820078962210942

PM7_Chemical_Potential_ev -7.615

PM7_Electronigativity_ev 7.615

PM7_Back_Donation_Energy_ev -0.8865

PM7_Electrophilicity_ev 8.17656866892273

OPENEYE_Name [6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl-ethyl-ammonium

SMILES c1cc2c(c3c1cc(nc3)c4cc5c(cc4C[NH2+]CC)OCO5)OCO2

Canonical_SMILES CC[NH2+]Cc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1

InChI 1/C20H18N2O4/c1-2-21-8-13-6-18-19(25-10-24-18)7-14(13)16-5-12-3-4-17-20(26-11-23-17)15(12)9-22-16/h3-7,9,21H,2,8,10-11H2,1H3/p+1/fC20H19N2O4/h21H/q+1

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

AuxInfo 1/1/N:18,20,1,2,3,5,4,19,6,17,16,7,10,9,8,15,11,13,12,14,22,21,23,25,24,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;;;s10;s18;s6d15;s19s20;s11s16;s12s17;s13s17;s14s16;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;/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;;3.817,2.5999,0;-2.9482,-3.0919,0;-2.7353,3.0031,0;-1.7355,1.003,0;-1.7353,3.003,0;0,1.0056,0;-1.7354,2.003,0;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;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-2.7354,2.5031,0;-2.7353,3.5031,0;-3.2353,3.0031,0;-2.2355,1.003,0;-1.2355,1.0029,0;-1.2353,3.0029,0;-1.7353,3.503,0;-2.2354,2.003,0;-1.2354,2.0029,0;

Duplicates CHEMBL5191703_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191703_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191703_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191703_p7.sdf

Formula	C₂₀H₁₉N₂O₄
MW	351.38
InChIKey	AAIHVZUDNKOBAV-SEGADIOLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	2.4425
PSA	66.42
MR	97.9444
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.54612
PM7_Total_Energy_ev	-4258.19959
PM7_Electronic_Energy_ev	-33170.8524
PM7_Dipole_Debye	8.12367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.161
PM7_LUMO_Energy_ev	-4.069
PM7_COSMO_Area_square_ang	351.5
PM7_COSMO_Volue_cubic_ang	396.38
PM7_Electron_Affinity_ev	4.069
PM7_Ionization_Energy_ev	11.161
PM7_Energy_Gap_ev	7.092
PM7_Global_Hardness_ev	3.546
PM7_Global_Softness_ev	0.2820078962210942
PM7_Chemical_Potential_ev	-7.615
PM7_Electronigativity_ev	7.615
PM7_Back_Donation_Energy_ev	-0.8865
PM7_Electrophilicity_ev	8.17656866892273
OPENEYE_Name	[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl-ethyl-ammonium
SMILES	c1cc2c(c3c1cc(nc3)c4cc5c(cc4C[NH2+]CC)OCO5)OCO2
Canonical_SMILES	CC[NH2+]Cc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1
InChI	1/C20H18N2O4/c1-2-21-8-13-6-18-19(25-10-24-18)7-14(13)16-5-12-3-4-17-20(26-11-23-17)15(12)9-22-16/h3-7,9,21H,2,8,10-11H2,1H3/p+1/fC20H19N2O4/h21H/q+1
InChI_3D	1S/C20H18N2O4/c1-2-21-8-13-6-18-19(25-10-24-18)7-14(13)16-5-12-3-4-17-20(26-11-23-17)15(12)9-22-16/h3-7,9,21H,2,8,10-11H2,1H3/p+1
AuxInfo	1/1/N:18,20,1,2,3,5,4,19,6,17,16,7,10,9,8,15,11,13,12,14,22,21,23,25,24,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;;;s10;s18;s6d15;s19s20;s11s16;s12s17;s13s17;s14s16;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;/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;;3.817,2.5999,0;-2.9482,-3.0919,0;-2.7353,3.0031,0;-1.7355,1.003,0;-1.7353,3.003,0;0,1.0056,0;-1.7354,2.003,0;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;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-2.7354,2.5031,0;-2.7353,3.5031,0;-3.2353,3.0031,0;-2.2355,1.003,0;-1.2355,1.0029,0;-1.2353,3.0029,0;-1.7353,3.503,0;-2.2354,2.003,0;-1.2354,2.0029,0;
Duplicates	CHEMBL5191703_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191703_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191703_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191703_p7.sdf