CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101144_p7 (1224)

Formula C₂₄H₂₀N₄O₇

MW 476.44

InChIKey ULSNCNUVHUNMCF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.99

logP 2.1737

PSA 189.57

MR 125.407

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.57594

PM7_Total_Energy_ev -6024.26886

PM7_Electronic_Energy_ev -51512.55869

PM7_Dipole_Debye 41.45608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.863

PM7_LUMO_Energy_ev -3.649

PM7_COSMO_Area_square_ang 446.22

PM7_COSMO_Volue_cubic_ang 518.69

PM7_Electron_Affinity_ev 3.649

PM7_Ionization_Energy_ev 6.863

PM7_Energy_Gap_ev 3.214

PM7_Global_Hardness_ev 1.607

PM7_Global_Softness_ev 0.6222775357809583

PM7_Chemical_Potential_ev -5.256

PM7_Electronigativity_ev 5.256

PM7_Back_Donation_Energy_ev -0.40175

PM7_Electrophilicity_ev 8.595375233354076

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

SMILES c1cc(c(c(c1)OC)O)c2c(c(nc(c2N)c3ccc4c(n3)C(=O)C(=C(C4=O)OC)[NH3+])C(=O)[O-])C

Canonical_SMILES COC1=C([NH3+])C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)O)c(c(c1N)c1cccc(c1O)OC)C

InChI 1/C24H20N4O7/c1-9-14(10-5-4-6-13(34-2)20(10)29)15(25)19(28-17(9)24(32)33)12-8-7-11-18(27-12)22(31)16(26)23(35-3)21(11)30/h4-8,29H,25-26H2,1-3H3,(H,32,33)/f/h26H

InChI_3D 1S/C24H20N4O7/c1-9-14(10-5-4-6-13(34-2)20(10)29)15(25)19(28-17(9)24(32)33)12-8-7-11-18(27-12)22(31)16(26)23(35-3)21(11)30/h4-8,29H,25-26H2,1-3H3,(H,32,33)/p+1

AuxInfo 1/1/N:22,23,24,1,2,4,3,5,9,6,8,13,11,7,10,19,16,15,14,12,17,18,20,21,27,28,25,26,32,29,30,31,33,34,35/E:(32,33)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOO-OOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s6;s3;d7;s7;d4;d6s11;s5;d10s13;d8;s9;s8;s15;s18;s17d19;s16;s9;;;d13s15;s14d16;s10;s19;d17;d18;d21;s12;s21;s11s23;s20s24;s1;s2;s3;s4;s5;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s27;s28;s28;s32;s28;/rC:9.3319,.5856,0;8.47,1.0927,0;2.6039,-.5053,0;9.3295,-.4144,0;3.4805,-.0073,0;7.5968,.5948,0;6.0885,1.4823,0;1.7371,0,0;6.0997,2.4823,0;5.2198,.987,0;8.4563,-.9124,0;7.5855,-.4103,0;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;6.9706,2.9738,0;9.3169,-3.1644,0;-.8638,-1.5013,0;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;6.7168,-.9057,0;6.1162,4.4823,0;8.4521,-2.6624,0;-.8653,-.5013,0;9.7662,.8333,0;8.4734,1.5927,0;2.6011,-1.0053,0;9.7615,-.6661,0;3.9121,-.2597,0;7.2164,2.5384,0;6.7248,3.4093,0;7.406,3.2196,0;9.568,-2.732,0;9.0659,-3.5968,0;9.7493,-3.4155,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;4.7731,-1.01,0;5.6391,-1.0159,0;-1.1162,1.0726,0;-.6188,1.9401,0;6.7141,-1.4056,0;-1.3013,1.755,0;

Duplicates CHEMBL101144_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101144_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101144_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101144_p7.sdf

Formula	C₂₄H₂₀N₄O₇
MW	476.44
InChIKey	ULSNCNUVHUNMCF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.99
logP	2.1737
PSA	189.57
MR	125.407
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.57594
PM7_Total_Energy_ev	-6024.26886
PM7_Electronic_Energy_ev	-51512.55869
PM7_Dipole_Debye	41.45608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.863
PM7_LUMO_Energy_ev	-3.649
PM7_COSMO_Area_square_ang	446.22
PM7_COSMO_Volue_cubic_ang	518.69
PM7_Electron_Affinity_ev	3.649
PM7_Ionization_Energy_ev	6.863
PM7_Energy_Gap_ev	3.214
PM7_Global_Hardness_ev	1.607
PM7_Global_Softness_ev	0.6222775357809583
PM7_Chemical_Potential_ev	-5.256
PM7_Electronigativity_ev	5.256
PM7_Back_Donation_Energy_ev	-0.40175
PM7_Electrophilicity_ev	8.595375233354076
OPENEYE_Name	5-amino-6-(7-azaniumyl-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3-methoxy-phenyl)-3-methyl-pyridine-2-carboxylate
SMILES	c1cc(c(c(c1)OC)O)c2c(c(nc(c2N)c3ccc4c(n3)C(=O)C(=C(C4=O)OC)[NH3+])C(=O)[O-])C
Canonical_SMILES	COC1=C([NH3+])C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)O)c(c(c1N)c1cccc(c1O)OC)C
InChI	1/C24H20N4O7/c1-9-14(10-5-4-6-13(34-2)20(10)29)15(25)19(28-17(9)24(32)33)12-8-7-11-18(27-12)22(31)16(26)23(35-3)21(11)30/h4-8,29H,25-26H2,1-3H3,(H,32,33)/f/h26H
InChI_3D	1S/C24H20N4O7/c1-9-14(10-5-4-6-13(34-2)20(10)29)15(25)19(28-17(9)24(32)33)12-8-7-11-18(27-12)22(31)16(26)23(35-3)21(11)30/h4-8,29H,25-26H2,1-3H3,(H,32,33)/p+1
AuxInfo	1/1/N:22,23,24,1,2,4,3,5,9,6,8,13,11,7,10,19,16,15,14,12,17,18,20,21,27,28,25,26,32,29,30,31,33,34,35/E:(32,33)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOO-OOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s6;s3;d7;s7;d4;d6s11;s5;d10s13;d8;s9;s8;s15;s18;s17d19;s16;s9;;;d13s15;s14d16;s10;s19;d17;d18;d21;s12;s21;s11s23;s20s24;s1;s2;s3;s4;s5;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s27;s28;s28;s32;s28;/rC:9.3319,.5856,0;8.47,1.0927,0;2.6039,-.5053,0;9.3295,-.4144,0;3.4805,-.0073,0;7.5968,.5948,0;6.0885,1.4823,0;1.7371,0,0;6.0997,2.4823,0;5.2198,.987,0;8.4563,-.9124,0;7.5855,-.4103,0;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;6.9706,2.9738,0;9.3169,-3.1644,0;-.8638,-1.5013,0;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;6.7168,-.9057,0;6.1162,4.4823,0;8.4521,-2.6624,0;-.8653,-.5013,0;9.7662,.8333,0;8.4734,1.5927,0;2.6011,-1.0053,0;9.7615,-.6661,0;3.9121,-.2597,0;7.2164,2.5384,0;6.7248,3.4093,0;7.406,3.2196,0;9.568,-2.732,0;9.0659,-3.5968,0;9.7493,-3.4155,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;4.7731,-1.01,0;5.6391,-1.0159,0;-1.1162,1.0726,0;-.6188,1.9401,0;6.7141,-1.4056,0;-1.3013,1.755,0;
Duplicates	CHEMBL101144_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101144_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101144_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101144_p7.sdf