CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186639 (2528499)

Formula C₂₀H₁₅NO₆

MW 365.34

InChIKey OYCDIRUGACCROL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

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 2.49

logP 2.7098

PSA 75.99

MR 96.2775

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.53293

PM7_Total_Energy_ev -4615.04464

PM7_Electronic_Energy_ev -35507.79229

PM7_Dipole_Debye 3.99981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 341.92

PM7_COSMO_Volue_cubic_ang 394.5

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -4.598

PM7_Electronigativity_ev 4.598

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 2.626938866799205

OPENEYE_Name 6-[(5-acetyl-1,3-benzodioxol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-one

SMILES c1cc2c(c(c1C(=O)C)Cn3ccc4cc5c(cc4c3=O)OCO5)OCO2

Canonical_SMILES CC(=O)c1ccc2c(c1Cn1ccc3c(c1=O)cc1c(c3)OCO1)OCO2

InChI 1/C20H15NO6/c1-11(22)13-2-3-16-19(27-10-24-16)15(13)8-21-5-4-12-6-17-18(26-9-25-17)7-14(12)20(21)23/h2-7H,8-10H2,1H3

InChI_3D 1S/C20H15NO6/c1-11(22)13-2-3-16-19(27-10-24-16)15(13)8-21-5-4-12-6-17-18(26-9-25-17)7-14(12)20(21)23/h2-7H,8-10H2,1H3

AuxInfo 1/0/N:19,1,2,13,14,3,4,20,18,17,16,5,7,6,8,9,10,11,12,15,21,23,22,24,25,26,27/rA:42nCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:d1;;;d3;d4s5;s1;d7;s2;s3;s4d10;s8d9;s5;d13;s6;s7;;;s16;s8;s14s15s20;d15;d16;s9s17;s10s18;s11s18;s12s17;s1;s2;s3;s4;s13;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;/rC:-3.4669,-2.0098,0;-3.4719,-3.0155,0;2.6012,.5067,0;2.6037,-1.5046,0;1.7357,0,0;1.7371,-1.0057,0;-2.5963,-1.5061,0;-1.7306,-2.0082,0;-2.5976,-3.5125,0;3.4726,-.0003,0;3.4722,-1.0081,0;-1.7258,-3.0082,0;.8679,.5078,0;;.8679,-1.5035,0;-2.5953,.2439,0;-1.3856,-4.6018,0;5.0234,-.5047,0;-1.729,.7434,0;-.8653,-1.5069,0;0,-1.0057,0;.8676,-2.5035,0;-3.4611,.7443,0;-2.3872,-4.4973,0;4.4313,.3108,0;4.4307,-1.3199,0;-.9768,-3.6814,0;-3.8994,-1.7589,0;-3.9047,-3.2658,0;2.6005,1.0067,0;2.6029,-2.0046,0;.8679,1.0078,0;-.4337,.2487,0;-1.4892,-5.0909,0;-.91,-4.7559,0;5.3951,-.1703,0;5.3949,-.8394,0;-1.4792,.3102,0;-1.9788,1.1765,0;-1.2959,.9932,0;-1.1159,-1.0743,0;-.6147,-1.9396,0;

Duplicates CHEMBL5186639

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186639.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186639.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186639.sdf

Formula	C₂₀H₁₅NO₆
MW	365.34
InChIKey	OYCDIRUGACCROL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
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	2.49
logP	2.7098
PSA	75.99
MR	96.2775
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.53293
PM7_Total_Energy_ev	-4615.04464
PM7_Electronic_Energy_ev	-35507.79229
PM7_Dipole_Debye	3.99981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	341.92
PM7_COSMO_Volue_cubic_ang	394.5
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-4.598
PM7_Electronigativity_ev	4.598
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	2.626938866799205
OPENEYE_Name	6-[(5-acetyl-1,3-benzodioxol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILES	c1cc2c(c(c1C(=O)C)Cn3ccc4cc5c(cc4c3=O)OCO5)OCO2
Canonical_SMILES	CC(=O)c1ccc2c(c1Cn1ccc3c(c1=O)cc1c(c3)OCO1)OCO2
InChI	1/C20H15NO6/c1-11(22)13-2-3-16-19(27-10-24-16)15(13)8-21-5-4-12-6-17-18(26-9-25-17)7-14(12)20(21)23/h2-7H,8-10H2,1H3
InChI_3D	1S/C20H15NO6/c1-11(22)13-2-3-16-19(27-10-24-16)15(13)8-21-5-4-12-6-17-18(26-9-25-17)7-14(12)20(21)23/h2-7H,8-10H2,1H3
AuxInfo	1/0/N:19,1,2,13,14,3,4,20,18,17,16,5,7,6,8,9,10,11,12,15,21,23,22,24,25,26,27/rA:42nCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:d1;;;d3;d4s5;s1;d7;s2;s3;s4d10;s8d9;s5;d13;s6;s7;;;s16;s8;s14s15s20;d15;d16;s9s17;s10s18;s11s18;s12s17;s1;s2;s3;s4;s13;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;/rC:-3.4669,-2.0098,0;-3.4719,-3.0155,0;2.6012,.5067,0;2.6037,-1.5046,0;1.7357,0,0;1.7371,-1.0057,0;-2.5963,-1.5061,0;-1.7306,-2.0082,0;-2.5976,-3.5125,0;3.4726,-.0003,0;3.4722,-1.0081,0;-1.7258,-3.0082,0;.8679,.5078,0;;.8679,-1.5035,0;-2.5953,.2439,0;-1.3856,-4.6018,0;5.0234,-.5047,0;-1.729,.7434,0;-.8653,-1.5069,0;0,-1.0057,0;.8676,-2.5035,0;-3.4611,.7443,0;-2.3872,-4.4973,0;4.4313,.3108,0;4.4307,-1.3199,0;-.9768,-3.6814,0;-3.8994,-1.7589,0;-3.9047,-3.2658,0;2.6005,1.0067,0;2.6029,-2.0046,0;.8679,1.0078,0;-.4337,.2487,0;-1.4892,-5.0909,0;-.91,-4.7559,0;5.3951,-.1703,0;5.3949,-.8394,0;-1.4792,.3102,0;-1.9788,1.1765,0;-1.2959,.9932,0;-1.1159,-1.0743,0;-.6147,-1.9396,0;
Duplicates	CHEMBL5186639
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186639.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186639.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186639.sdf