CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108710 (9331)

Formula C₂₁H₂₅NO₉

MW 435.43

InChIKey BASWNBKSVYGKDM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.4154

PSA 119.36

MR 110.35

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.7497

PM7_Total_Energy_ev -5760.95645

PM7_Electronic_Energy_ev -46340.44269

PM7_Dipole_Debye 2.2343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 459.42

PM7_COSMO_Volue_cubic_ang 500.74

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -4.9805

PM7_Electronigativity_ev 4.9805

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 3.0833288067122435

OPENEYE_Name ethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxo-2-isoquinolyl]butanoate

SMILES c1c2c(cc(c1OC(=O)OCC)OC(=O)OCC)c(=O)n(cc2)CCCC(=O)OCC

Canonical_SMILES CCOC(=O)CCCn1ccc2c(c1=O)cc(c(c2)OC(=O)OCC)OC(=O)OCC

InChI 1/C21H25NO9/c1-4-27-18(23)8-7-10-22-11-9-14-12-16(30-20(25)28-5-2)17(13-15(14)19(22)24)31-21(26)29-6-3/h9,11-13H,4-8,10H2,1-3H3

InChI_3D 1S/C21H25NO9/c1-4-27-18(23)8-7-10-22-11-9-14-12-16(30-20(25)28-5-2)17(13-15(14)19(22)24)31-21(26)29-6-3/h9,11-13H,4-8,10H2,1-3H3

AuxInfo 1/0/N:13,14,15,19,20,21,17,16,7,18,8,1,2,3,4,5,6,10,9,11,12,22,24,23,25,26,29,30,31,27,28/rA:56nCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s4;;;;;;;s10;s16;s17;s13;s14;s15;s8s9s18;d9;d10;d11;d12;s5s11;s6s12;s10s19;s11s20;s12s21;s1;s2;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;6.9595,2.9829,0;-1.732,-.0025,0;-.8705,2.5063,0;9.5602,3.469,0;-2.5944,-2.5038,0;-.0118,5.0089,0;6.0908,2.4875,0;5.2222,1.9921,0;4.3535,1.4968,0;8.6915,2.9737,0;-2.5959,-1.5038,0;-.0089,4.0089,0;3.4848,1.0014,0;2.6154,2.5125,0;6.9649,3.9829,0;-1.7335,.9975,0;-1.738,3.0038,0;-.8653,-.5013,0;-.8675,1.5063,0;7.8229,2.4783,0;-2.5973,-.5038,0;-.0059,3.0089,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;9.8079,3.0347,0;9.3125,3.9034,0;9.9946,3.7167,0;-3.0944,-2.5045,0;-2.0944,-2.5031,0;-2.5937,-3.0038,0;.4882,5.0104,0;-.5118,5.0074,0;-.0133,5.5089,0;6.3385,2.0532,0;5.8432,2.9219,0;5.4698,1.5578,0;4.9745,2.4265,0;4.6012,1.0624,0;4.1058,1.9311,0;8.4439,3.408,0;8.9392,2.5393,0;-2.0959,-1.5031,0;-3.0959,-1.5045,0;-.5089,4.0074,0;.4911,4.0104,0;

Duplicates CHEMBL108710

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108710.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108710.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108710.sdf

Formula	C₂₁H₂₅NO₉
MW	435.43
InChIKey	BASWNBKSVYGKDM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.4154
PSA	119.36
MR	110.35
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.7497
PM7_Total_Energy_ev	-5760.95645
PM7_Electronic_Energy_ev	-46340.44269
PM7_Dipole_Debye	2.2343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	459.42
PM7_COSMO_Volue_cubic_ang	500.74
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-4.9805
PM7_Electronigativity_ev	4.9805
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	3.0833288067122435
OPENEYE_Name	ethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxo-2-isoquinolyl]butanoate
SMILES	c1c2c(cc(c1OC(=O)OCC)OC(=O)OCC)c(=O)n(cc2)CCCC(=O)OCC
Canonical_SMILES	CCOC(=O)CCCn1ccc2c(c1=O)cc(c(c2)OC(=O)OCC)OC(=O)OCC
InChI	1/C21H25NO9/c1-4-27-18(23)8-7-10-22-11-9-14-12-16(30-20(25)28-5-2)17(13-15(14)19(22)24)31-21(26)29-6-3/h9,11-13H,4-8,10H2,1-3H3
InChI_3D	1S/C21H25NO9/c1-4-27-18(23)8-7-10-22-11-9-14-12-16(30-20(25)28-5-2)17(13-15(14)19(22)24)31-21(26)29-6-3/h9,11-13H,4-8,10H2,1-3H3
AuxInfo	1/0/N:13,14,15,19,20,21,17,16,7,18,8,1,2,3,4,5,6,10,9,11,12,22,24,23,25,26,29,30,31,27,28/rA:56nCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s4;;;;;;;s10;s16;s17;s13;s14;s15;s8s9s18;d9;d10;d11;d12;s5s11;s6s12;s10s19;s11s20;s12s21;s1;s2;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;6.9595,2.9829,0;-1.732,-.0025,0;-.8705,2.5063,0;9.5602,3.469,0;-2.5944,-2.5038,0;-.0118,5.0089,0;6.0908,2.4875,0;5.2222,1.9921,0;4.3535,1.4968,0;8.6915,2.9737,0;-2.5959,-1.5038,0;-.0089,4.0089,0;3.4848,1.0014,0;2.6154,2.5125,0;6.9649,3.9829,0;-1.7335,.9975,0;-1.738,3.0038,0;-.8653,-.5013,0;-.8675,1.5063,0;7.8229,2.4783,0;-2.5973,-.5038,0;-.0059,3.0089,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;9.8079,3.0347,0;9.3125,3.9034,0;9.9946,3.7167,0;-3.0944,-2.5045,0;-2.0944,-2.5031,0;-2.5937,-3.0038,0;.4882,5.0104,0;-.5118,5.0074,0;-.0133,5.5089,0;6.3385,2.0532,0;5.8432,2.9219,0;5.4698,1.5578,0;4.9745,2.4265,0;4.6012,1.0624,0;4.1058,1.9311,0;8.4439,3.408,0;8.9392,2.5393,0;-2.0959,-1.5031,0;-3.0959,-1.5045,0;-.5089,4.0074,0;.4911,4.0104,0;
Duplicates	CHEMBL108710
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108710.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108710.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108710.sdf