CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196340_p7_t0 (2539114)

Formula C₂₄H₂₆N₃O₆

MW 452.49

InChIKey PFJRZVYBTLZGSR-JGXRSKDONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.3836

PSA 122.13

MR 129.359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.47806

PM7_Total_Energy_ev -5621.04395

PM7_Electronic_Energy_ev -54296.07207

PM7_Dipole_Debye 10.66864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.54

PM7_LUMO_Energy_ev -3.551

PM7_COSMO_Area_square_ang 387.15

PM7_COSMO_Volue_cubic_ang 521.47

PM7_Electron_Affinity_ev 3.551

PM7_Ionization_Energy_ev 10.54

PM7_Energy_Gap_ev 6.989

PM7_Global_Hardness_ev 3.4945

PM7_Global_Softness_ev 0.28616397195593074

PM7_Chemical_Potential_ev -7.0455

PM7_Electronigativity_ev 7.0455

PM7_Back_Donation_Energy_ev -0.873625

PM7_Electrophilicity_ev 7.102456753469738

OPENEYE_Name (6~{S})-2,8-dihydroxy-6-[2-oxo-3-(piperidin-1-ium-1-ylmethoxy)propyl]-5~{H}-chromeno[4,3-c]cinnolin-11-one

SMILES c1cc(cc2c1-c3c(c4ccc(cc4oc3=O)O)NN2CC(=O)COC[NH+]5CCCCC5)O

Canonical_SMILES O=C(Cn1[nH]c2c3ccc(cc3oc(=O)c2c2c1cc(O)cc2)O)COC[NH+]1CCCCC1

InChI 1/C24H25N3O6/c28-15-4-6-18-20(10-15)27(12-17(30)13-32-14-26-8-2-1-3-9-26)25-23-19-7-5-16(29)11-21(19)33-24(31)22(18)23/h4-7,10-11,25,28-29H,1-3,8-9,12-14H2/p+1/fC24H26N3O6/h26H/q+1

InChI_3D 1S/C24H25N3O6/c28-15-4-6-18-20(10-15)27(12-17(30)13-32-14-26-8-2-1-3-9-26)25-23-19-7-5-16(29)11-21(19)33-24(31)22(18)23/h4-7,10-11,25,28-29H,1-3,8-9,12-14H2/p+1

AuxInfo 1/1/N:17,18,19,3,4,1,2,20,21,5,6,22,23,24,11,12,16,7,8,9,10,13,14,15,25,27,26,31,32,29,28,33,30/E:(2,3)(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7;s8d13;s13;;;s17;s17;s18;s19;s16;s16;;s14;s9s22s25;s20s21s24;d15;d16;s10s15;s11;s12;s23s24;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s31;s32;s27;/rC:.8755,1.5228,0;5.2358,1.0428,0;.0014,1.016,0;6.1038,1.5495,0;.8777,-.5071,0;5.2235,3.0515,0;1.7541,1.0205,0;4.3646,1.54,0;1.755,.0051,0;4.3609,2.5455,0;;6.0953,2.5587,0;2.6265,1.5291,0;3.5013,1.0306,0;2.6175,2.5304,0;2.6378,-2.4996,0;7.4443,-6.7549,0;6.459,-6.5842,0;8.0892,-5.9906,0;6.115,-5.6397,0;7.7453,-5.046,0;2.6356,-1.4996,0;3.5048,-2.9977,0;5.239,-3.9941,0;3.5115,.0098,0;2.6335,-.4996,0;6.7564,-4.8658,0;1.7465,3.0216,0;1.7728,-3.0014,0;3.4803,3.0415,0;-.8664,-.4993,0;6.9569,3.0663,0;4.3719,-3.4959,0;.874,2.0228,0;5.2382,.5428,0;-.4317,1.2659,0;6.5385,1.3024,0;.8788,-1.0071,0;5.2195,3.5515,0;7.8771,-7.0052,0;7.2739,-7.2249,0;6.46,-7.0842,0;5.9667,-6.6716,0;8.5225,-5.7409,0;8.41,-6.3742,0;5.6825,-5.8906,0;5.7921,-5.258,0;7.7472,-4.546,0;8.2378,-4.9601,0;2.1356,-1.5007,0;3.1356,-1.4985,0;3.7539,-2.5642,0;3.2558,-3.4313,0;4.9899,-4.4276,0;5.4881,-3.5605,0;3.946,-.2376,0;-.8669,-.9993,0;6.9525,3.5663,0;6.9283,-4.3963,0;

Duplicates CHEMBL5196340_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196340_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196340_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196340_p7_t0.sdf

Formula	C₂₄H₂₆N₃O₆
MW	452.49
InChIKey	PFJRZVYBTLZGSR-JGXRSKDONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.3836
PSA	122.13
MR	129.359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.47806
PM7_Total_Energy_ev	-5621.04395
PM7_Electronic_Energy_ev	-54296.07207
PM7_Dipole_Debye	10.66864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.54
PM7_LUMO_Energy_ev	-3.551
PM7_COSMO_Area_square_ang	387.15
PM7_COSMO_Volue_cubic_ang	521.47
PM7_Electron_Affinity_ev	3.551
PM7_Ionization_Energy_ev	10.54
PM7_Energy_Gap_ev	6.989
PM7_Global_Hardness_ev	3.4945
PM7_Global_Softness_ev	0.28616397195593074
PM7_Chemical_Potential_ev	-7.0455
PM7_Electronigativity_ev	7.0455
PM7_Back_Donation_Energy_ev	-0.873625
PM7_Electrophilicity_ev	7.102456753469738
OPENEYE_Name	(6~{S})-2,8-dihydroxy-6-[2-oxo-3-(piperidin-1-ium-1-ylmethoxy)propyl]-5~{H}-chromeno[4,3-c]cinnolin-11-one
SMILES	c1cc(cc2c1-c3c(c4ccc(cc4oc3=O)O)NN2CC(=O)COC[NH+]5CCCCC5)O
Canonical_SMILES	O=C(Cn1[nH]c2c3ccc(cc3oc(=O)c2c2c1cc(O)cc2)O)COC[NH+]1CCCCC1
InChI	1/C24H25N3O6/c28-15-4-6-18-20(10-15)27(12-17(30)13-32-14-26-8-2-1-3-9-26)25-23-19-7-5-16(29)11-21(19)33-24(31)22(18)23/h4-7,10-11,25,28-29H,1-3,8-9,12-14H2/p+1/fC24H26N3O6/h26H/q+1
InChI_3D	1S/C24H25N3O6/c28-15-4-6-18-20(10-15)27(12-17(30)13-32-14-26-8-2-1-3-9-26)25-23-19-7-5-16(29)11-21(19)33-24(31)22(18)23/h4-7,10-11,25,28-29H,1-3,8-9,12-14H2/p+1
AuxInfo	1/1/N:17,18,19,3,4,1,2,20,21,5,6,22,23,24,11,12,16,7,8,9,10,13,14,15,25,27,26,31,32,29,28,33,30/E:(2,3)(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7;s8d13;s13;;;s17;s17;s18;s19;s16;s16;;s14;s9s22s25;s20s21s24;d15;d16;s10s15;s11;s12;s23s24;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s31;s32;s27;/rC:.8755,1.5228,0;5.2358,1.0428,0;.0014,1.016,0;6.1038,1.5495,0;.8777,-.5071,0;5.2235,3.0515,0;1.7541,1.0205,0;4.3646,1.54,0;1.755,.0051,0;4.3609,2.5455,0;;6.0953,2.5587,0;2.6265,1.5291,0;3.5013,1.0306,0;2.6175,2.5304,0;2.6378,-2.4996,0;7.4443,-6.7549,0;6.459,-6.5842,0;8.0892,-5.9906,0;6.115,-5.6397,0;7.7453,-5.046,0;2.6356,-1.4996,0;3.5048,-2.9977,0;5.239,-3.9941,0;3.5115,.0098,0;2.6335,-.4996,0;6.7564,-4.8658,0;1.7465,3.0216,0;1.7728,-3.0014,0;3.4803,3.0415,0;-.8664,-.4993,0;6.9569,3.0663,0;4.3719,-3.4959,0;.874,2.0228,0;5.2382,.5428,0;-.4317,1.2659,0;6.5385,1.3024,0;.8788,-1.0071,0;5.2195,3.5515,0;7.8771,-7.0052,0;7.2739,-7.2249,0;6.46,-7.0842,0;5.9667,-6.6716,0;8.5225,-5.7409,0;8.41,-6.3742,0;5.6825,-5.8906,0;5.7921,-5.258,0;7.7472,-4.546,0;8.2378,-4.9601,0;2.1356,-1.5007,0;3.1356,-1.4985,0;3.7539,-2.5642,0;3.2558,-3.4313,0;4.9899,-4.4276,0;5.4881,-3.5605,0;3.946,-.2376,0;-.8669,-.9993,0;6.9525,3.5663,0;6.9283,-4.3963,0;
Duplicates	CHEMBL5196340_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196340_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196340_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196340_p7_t0.sdf