CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193983_p7 (2536543)

Formula C₂₅H₂₃N₄O₈

MW 507.48

InChIKey BQIQSIJCPXGLFQ-SQPGMZONNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.67

logP 1.9623

PSA 187.8

MR 131.253

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.4456

PM7_Total_Energy_ev -6478.6773

PM7_Electronic_Energy_ev -57023.75884

PM7_Dipole_Debye 27.99238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.669

PM7_LUMO_Energy_ev -5.707

PM7_COSMO_Area_square_ang 483.75

PM7_COSMO_Volue_cubic_ang 552.89

PM7_Electron_Affinity_ev 5.707

PM7_Ionization_Energy_ev 10.669

PM7_Energy_Gap_ev 4.962

PM7_Global_Hardness_ev 2.481

PM7_Global_Softness_ev 0.4030632809351068

PM7_Chemical_Potential_ev -8.188

PM7_Electronigativity_ev 8.188

PM7_Back_Donation_Energy_ev -0.62025

PM7_Electrophilicity_ev 13.511355098750505

OPENEYE_Name [2-[3-amino-4-(2-hydroxy-3,4-dimethoxy-phenyl)-6-methoxycarbonyl-2-pyridyl]-6-methoxy-5,8-dioxo-7-quinolyl]ammonium

SMILES c1cc(c(c(c1c2cc(nc(c2N)c3ccc4c(n3)C(=O)C(=C(C4=O)OC)[NH3+])C(=O)OC)O)OC)OC

Canonical_SMILES COC1=C([NH3+])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/p+1/fC25H23N4O8/h27H/q+1

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/p+1

AuxInfo 1/1/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/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-1.1162,1.0726,0;-.6188,1.9401,0;8.2673,2.7163,0;-1.3013,1.755,0;

Duplicates CHEMBL5193983_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193983_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193983_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193983_p7.sdf

Formula	C₂₅H₂₃N₄O₈
MW	507.48
InChIKey	BQIQSIJCPXGLFQ-SQPGMZONNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.67
logP	1.9623
PSA	187.8
MR	131.253
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.4456
PM7_Total_Energy_ev	-6478.6773
PM7_Electronic_Energy_ev	-57023.75884
PM7_Dipole_Debye	27.99238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.669
PM7_LUMO_Energy_ev	-5.707
PM7_COSMO_Area_square_ang	483.75
PM7_COSMO_Volue_cubic_ang	552.89
PM7_Electron_Affinity_ev	5.707
PM7_Ionization_Energy_ev	10.669
PM7_Energy_Gap_ev	4.962
PM7_Global_Hardness_ev	2.481
PM7_Global_Softness_ev	0.4030632809351068
PM7_Chemical_Potential_ev	-8.188
PM7_Electronigativity_ev	8.188
PM7_Back_Donation_Energy_ev	-0.62025
PM7_Electrophilicity_ev	13.511355098750505
OPENEYE_Name	[2-[3-amino-4-(2-hydroxy-3,4-dimethoxy-phenyl)-6-methoxycarbonyl-2-pyridyl]-6-methoxy-5,8-dioxo-7-quinolyl]ammonium
SMILES	c1cc(c(c(c1c2cc(nc(c2N)c3ccc4c(n3)C(=O)C(=C(C4=O)OC)[NH3+])C(=O)OC)O)OC)OC
Canonical_SMILES	COC1=C([NH3+])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/p+1/fC25H23N4O8/h27H/q+1
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/p+1
AuxInfo	1/1/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/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-1.1162,1.0726,0;-.6188,1.9401,0;8.2673,2.7163,0;-1.3013,1.755,0;
Duplicates	CHEMBL5193983_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193983_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193983_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193983_p7.sdf