CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195691_m1 (2538423)

Formula C₁₉H₂₂NO₅

MW 344.39

InChIKey ZIOOIGCNJFCUQA-PFLKCCFRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.7889

PSA 77.76

MR 96.1413

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.68908

PM7_Total_Energy_ev -4294.64712

PM7_Electronic_Energy_ev -32199.61392

PM7_Dipole_Debye 22.34537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.922

PM7_LUMO_Energy_ev 2.089

PM7_COSMO_Area_square_ang 373.1

PM7_COSMO_Volue_cubic_ang 415.47

PM7_Electron_Affinity_ev -2.089

PM7_Ionization_Energy_ev 4.922

PM7_Energy_Gap_ev 7.011

PM7_Global_Hardness_ev 3.5055

PM7_Global_Softness_ev 0.2852660105548424

PM7_Chemical_Potential_ev -1.4165

PM7_Electronigativity_ev 1.4165

PM7_Back_Donation_Energy_ev -0.876375

PM7_Electrophilicity_ev 0.2861891670232492

OPENEYE_Name 5-octyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate

SMILES c1c2c(cc3c1OCO3)n(cc(c2=O)C(=O)[O-])CCCCCCCC

Canonical_SMILES CCCCCCCCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2

InChI 1/C19H23NO5/c1-2-3-4-5-6-7-8-20-11-14(19(22)23)18(21)13-9-16-17(10-15(13)20)25-12-24-16/h9-11H,2-8,12H2,1H3,(H,22,23)/p-1/fC19H22NO5/q-1

InChI_3D 1S/C19H23NO5/c1-2-3-4-5-6-7-8-20-11-14(19(22)23)18(21)13-9-16-17(10-15(13)20)25-12-24-16/h9-11H,2-8,12H2,1H3,(H,22,23)

AuxInfo 1/1/N:12,13,14,15,16,17,18,19,1,2,7,11,3,9,4,5,6,8,10,20,22,21,23,24,25/E:(22,23)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNO-OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7s8;s9;;;s12;s13;s14;s15;s16;s17;s18;s4s7s19;s10;d8;d10;s5s11;s6s11;s1;s2;s7;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:2.6037,-1.5046,0;2.6012,.5067,0;1.7371,-1.0057,0;1.7357,0,0;3.4722,-1.0081,0;3.4726,-.0003,0;;.8679,-1.5035,0;0,-1.0057,0;-.8653,-1.5069,0;5.0234,-.5047,0;.8681,8.5078,0;.8681,7.5078,0;.8681,6.5078,0;.868,5.5078,0;.868,4.5078,0;.868,3.5078,0;.868,2.5078,0;.8679,1.5078,0;.8679,.5078,0;-.8639,-2.5069,0;.8676,-2.5035,0;-1.732,-1.0082,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6029,-2.0046,0;2.6005,1.0067,0;-.4337,.2487,0;5.3951,-.1703,0;5.3949,-.8394,0;.3681,8.5078,0;1.3681,8.5078,0;.8681,9.0078,0;1.3681,7.5078,0;.3681,7.5078,0;1.3681,6.5078,0;.3681,6.5078,0;1.368,5.5078,0;.368,5.5078,0;1.368,4.5078,0;.368,4.5078,0;1.368,3.5078,0;.368,3.5078,0;1.368,2.5078,0;.368,2.5078,0;1.3679,1.5078,0;.3679,1.5078,0;

Duplicates CHEMBL5195691_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195691_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195691_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195691_m1.sdf

Formula	C₁₉H₂₂NO₅
MW	344.39
InChIKey	ZIOOIGCNJFCUQA-PFLKCCFRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.7889
PSA	77.76
MR	96.1413
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.68908
PM7_Total_Energy_ev	-4294.64712
PM7_Electronic_Energy_ev	-32199.61392
PM7_Dipole_Debye	22.34537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.922
PM7_LUMO_Energy_ev	2.089
PM7_COSMO_Area_square_ang	373.1
PM7_COSMO_Volue_cubic_ang	415.47
PM7_Electron_Affinity_ev	-2.089
PM7_Ionization_Energy_ev	4.922
PM7_Energy_Gap_ev	7.011
PM7_Global_Hardness_ev	3.5055
PM7_Global_Softness_ev	0.2852660105548424
PM7_Chemical_Potential_ev	-1.4165
PM7_Electronigativity_ev	1.4165
PM7_Back_Donation_Energy_ev	-0.876375
PM7_Electrophilicity_ev	0.2861891670232492
OPENEYE_Name	5-octyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
SMILES	c1c2c(cc3c1OCO3)n(cc(c2=O)C(=O)[O-])CCCCCCCC
Canonical_SMILES	CCCCCCCCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2
InChI	1/C19H23NO5/c1-2-3-4-5-6-7-8-20-11-14(19(22)23)18(21)13-9-16-17(10-15(13)20)25-12-24-16/h9-11H,2-8,12H2,1H3,(H,22,23)/p-1/fC19H22NO5/q-1
InChI_3D	1S/C19H23NO5/c1-2-3-4-5-6-7-8-20-11-14(19(22)23)18(21)13-9-16-17(10-15(13)20)25-12-24-16/h9-11H,2-8,12H2,1H3,(H,22,23)
AuxInfo	1/1/N:12,13,14,15,16,17,18,19,1,2,7,11,3,9,4,5,6,8,10,20,22,21,23,24,25/E:(22,23)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNO-OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7s8;s9;;;s12;s13;s14;s15;s16;s17;s18;s4s7s19;s10;d8;d10;s5s11;s6s11;s1;s2;s7;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:2.6037,-1.5046,0;2.6012,.5067,0;1.7371,-1.0057,0;1.7357,0,0;3.4722,-1.0081,0;3.4726,-.0003,0;;.8679,-1.5035,0;0,-1.0057,0;-.8653,-1.5069,0;5.0234,-.5047,0;.8681,8.5078,0;.8681,7.5078,0;.8681,6.5078,0;.868,5.5078,0;.868,4.5078,0;.868,3.5078,0;.868,2.5078,0;.8679,1.5078,0;.8679,.5078,0;-.8639,-2.5069,0;.8676,-2.5035,0;-1.732,-1.0082,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6029,-2.0046,0;2.6005,1.0067,0;-.4337,.2487,0;5.3951,-.1703,0;5.3949,-.8394,0;.3681,8.5078,0;1.3681,8.5078,0;.8681,9.0078,0;1.3681,7.5078,0;.3681,7.5078,0;1.3681,6.5078,0;.3681,6.5078,0;1.368,5.5078,0;.368,5.5078,0;1.368,4.5078,0;.368,4.5078,0;1.368,3.5078,0;.368,3.5078,0;1.368,2.5078,0;.368,2.5078,0;1.3679,1.5078,0;.3679,1.5078,0;
Duplicates	CHEMBL5195691_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195691_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195691_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195691_m1.sdf