CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193983_p0 (2536542)

Formula C₂₅H₂₂N₄O₈

MW 506.47

InChIKey BQIQSIJCPXGLFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.67

logP 3.3794

PSA 186.18

MR 129.995

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.5703

PM7_Total_Energy_ev -6471.92001

PM7_Electronic_Energy_ev -56654.51237

PM7_Dipole_Debye 4.43215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -2.016

PM7_COSMO_Area_square_ang 481.6

PM7_COSMO_Volue_cubic_ang 549.67

PM7_Electron_Affinity_ev 2.016

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 6.773

PM7_Global_Hardness_ev 3.3865

PM7_Global_Softness_ev 0.2952901225454009

PM7_Chemical_Potential_ev -5.4025

PM7_Electronigativity_ev 5.4025

PM7_Back_Donation_Energy_ev -0.846625

PM7_Electrophilicity_ev 4.309317326147941

OPENEYE_Name methyl 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxy-phenyl)pyridine-2-carboxylate

SMILES c1cc(c(c(c1c2cc(nc(c2N)c3ccc4c(n3)C(=O)C(=C(C4=O)OC)N)C(=O)OC)O)OC)OC

Canonical_SMILES COC1=C(N)C(=O)c2c(C1=O)ccc(n2)c1nc(cc(c1N)c1ccc(c(c1O)OC)OC)C(=O)OC

InChI 1/C25H22N4O8/c1-34-15-8-6-10(20(30)23(15)35-2)12-9-14(25(33)37-4)29-19(16(12)26)13-7-5-11-18(28-13)22(32)17(27)24(36-3)21(11)31/h5-9,30H,26-27H2,1-4H3

InChI_3D 1S/C25H22N4O8/c1-34-15-8-6-10(20(30)23(15)35-2)12-9-14(25(33)37-4)29-19(16(12)26)13-7-5-11-18(28-13)22(32)17(27)24(36-3)21(11)31/h5-9,30H,26-27H2,1-4H3

AuxInfo 1/0/N:22,23,24,25,2,1,4,3,5,6,8,7,13,16,10,9,19,15,14,11,17,18,12,20,21,28,29,26,27,33,30,31,32,34,35,36,37/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;d5s6;s2;s7;s3;d6;d10s11;s4;d9s13;d8;s5;s8;s15;s18;s17d19;s16;;;;;d13s15;s14d16;s9;s19;d17;d18;d21;s11;s10s22;s12s23;s20s24;s21s25;s1;s2;s3;s4;s5;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;s28;s29;s29;s33;/rC:6.9436,-.0248,0;2.6039,-.5053,0;7.8032,-.5358,0;3.4805,-.0073,0;6.0997,2.4823,0;6.9504,.9752,0;6.0885,1.4823,0;1.7371,0,0;5.2198,.987,0;8.6786,-.0417,0;7.8258,1.4693,0;8.6943,.9634,0;3.4848,1.0014,0;4.3535,1.4968,0;1.7414,1.0089,0;5.2334,2.9921,0;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;;5.2446,3.992,0;9.5255,-1.5525,0;10.4263,.9465,0;-.8638,-1.5013,0;6.1275,5.4822,0;2.6125,1.5125,0;4.3559,2.5019,0;5.2079,-.763,0;-.8675,1.5063,0;.8718,-1.4993,0;.8707,2.5185,0;4.3843,4.5017,0;7.8326,2.4692,0;9.5382,-.5526,0;9.5652,1.4549,0;-.8653,-.5013,0;6.1162,4.4823,0;6.5081,-.2706,0;2.6011,-1.0053,0;7.7976,-1.0357,0;3.9121,-.2597,0;6.5352,2.7281,0;9.0256,-1.5462,0;10.0255,-1.5589,0;9.5192,-2.0525,0;10.1721,.5159,0;10.6805,1.3771,0;10.8569,.6923,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;6.6274,5.4766,0;5.6275,5.4878,0;6.1331,5.9822,0;4.7731,-1.01,0;5.6391,-1.0159,0;-1.2998,1.2551,0;-.869,2.0063,0;8.2673,2.7163,0;

Duplicates CHEMBL5193983_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193983_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193983_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193983_p0.sdf

Formula	C₂₅H₂₂N₄O₈
MW	506.47
InChIKey	BQIQSIJCPXGLFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.67
logP	3.3794
PSA	186.18
MR	129.995
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.5703
PM7_Total_Energy_ev	-6471.92001
PM7_Electronic_Energy_ev	-56654.51237
PM7_Dipole_Debye	4.43215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-2.016
PM7_COSMO_Area_square_ang	481.6
PM7_COSMO_Volue_cubic_ang	549.67
PM7_Electron_Affinity_ev	2.016
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	6.773
PM7_Global_Hardness_ev	3.3865
PM7_Global_Softness_ev	0.2952901225454009
PM7_Chemical_Potential_ev	-5.4025
PM7_Electronigativity_ev	5.4025
PM7_Back_Donation_Energy_ev	-0.846625
PM7_Electrophilicity_ev	4.309317326147941
OPENEYE_Name	methyl 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxy-phenyl)pyridine-2-carboxylate
SMILES	c1cc(c(c(c1c2cc(nc(c2N)c3ccc4c(n3)C(=O)C(=C(C4=O)OC)N)C(=O)OC)O)OC)OC
Canonical_SMILES	COC1=C(N)C(=O)c2c(C1=O)ccc(n2)c1nc(cc(c1N)c1ccc(c(c1O)OC)OC)C(=O)OC
InChI	1/C25H22N4O8/c1-34-15-8-6-10(20(30)23(15)35-2)12-9-14(25(33)37-4)29-19(16(12)26)13-7-5-11-18(28-13)22(32)17(27)24(36-3)21(11)31/h5-9,30H,26-27H2,1-4H3
InChI_3D	1S/C25H22N4O8/c1-34-15-8-6-10(20(30)23(15)35-2)12-9-14(25(33)37-4)29-19(16(12)26)13-7-5-11-18(28-13)22(32)17(27)24(36-3)21(11)31/h5-9,30H,26-27H2,1-4H3
AuxInfo	1/0/N:22,23,24,25,2,1,4,3,5,6,8,7,13,16,10,9,19,15,14,11,17,18,12,20,21,28,29,26,27,33,30,31,32,34,35,36,37/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;d5s6;s2;s7;s3;d6;d10s11;s4;d9s13;d8;s5;s8;s15;s18;s17d19;s16;;;;;d13s15;s14d16;s9;s19;d17;d18;d21;s11;s10s22;s12s23;s20s24;s21s25;s1;s2;s3;s4;s5;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;s28;s29;s29;s33;/rC:6.9436,-.0248,0;2.6039,-.5053,0;7.8032,-.5358,0;3.4805,-.0073,0;6.0997,2.4823,0;6.9504,.9752,0;6.0885,1.4823,0;1.7371,0,0;5.2198,.987,0;8.6786,-.0417,0;7.8258,1.4693,0;8.6943,.9634,0;3.4848,1.0014,0;4.3535,1.4968,0;1.7414,1.0089,0;5.2334,2.9921,0;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;;5.2446,3.992,0;9.5255,-1.5525,0;10.4263,.9465,0;-.8638,-1.5013,0;6.1275,5.4822,0;2.6125,1.5125,0;4.3559,2.5019,0;5.2079,-.763,0;-.8675,1.5063,0;.8718,-1.4993,0;.8707,2.5185,0;4.3843,4.5017,0;7.8326,2.4692,0;9.5382,-.5526,0;9.5652,1.4549,0;-.8653,-.5013,0;6.1162,4.4823,0;6.5081,-.2706,0;2.6011,-1.0053,0;7.7976,-1.0357,0;3.9121,-.2597,0;6.5352,2.7281,0;9.0256,-1.5462,0;10.0255,-1.5589,0;9.5192,-2.0525,0;10.1721,.5159,0;10.6805,1.3771,0;10.8569,.6923,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;6.6274,5.4766,0;5.6275,5.4878,0;6.1331,5.9822,0;4.7731,-1.01,0;5.6391,-1.0159,0;-1.2998,1.2551,0;-.869,2.0063,0;8.2673,2.7163,0;
Duplicates	CHEMBL5193983_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193983_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193983_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193983_p0.sdf