CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198828_p7 (2541766)

Formula C₃₀H₂₇N₃O₇

MW 541.56

InChIKey QYQAEJHFGLDXRT-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.03

logP 4.7476

PSA 142.36

MR 156.098

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.41884

PM7_Total_Energy_ev -6670.35211

PM7_Electronic_Energy_ev -59924.52994

PM7_Dipole_Debye 14.87961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.83

PM7_LUMO_Energy_ev -1.357

PM7_COSMO_Area_square_ang 532.04

PM7_COSMO_Volue_cubic_ang 610.62

PM7_Electron_Affinity_ev 1.357

PM7_Ionization_Energy_ev 7.83

PM7_Energy_Gap_ev 6.473

PM7_Global_Hardness_ev 3.2365

PM7_Global_Softness_ev 0.3089757454039858

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -0.809125

PM7_Electrophilicity_ev 3.2597315386992123

OPENEYE_Name (1~{S})-1-[2-[4-(2,8-dihydroxy-11-oxo-5~{H}-chromeno[4,3-c]cinnolin-6-yl)-2-methyl-phenoxy]ethyl]-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate

SMILES c1cc(cc2c1-c3c(c4ccc(cc4oc3=O)O)NN2c5ccc(c(c5)C)OCC[NH+]6CC(=CCC6)C(=O)[O-])O

Canonical_SMILES Oc1ccc2c(c1)n([nH]c1c2c(=O)oc2c1ccc(c2)O)c1ccc(c(c1)C)OCC[N@H+]1CCC=C(C1)C(=O)O

InChI 1/C30H27N3O7/c1-17-13-19(4-9-25(17)39-12-11-32-10-2-3-18(16-32)29(36)37)33-24-14-20(34)5-7-22(24)27-28(31-33)23-8-6-21(35)15-26(23)40-30(27)38/h3-9,13-15,31,34-35H,2,10-12,16H2,1H3,(H,36,37)/f/h32H

InChI_3D 1S/C30H27N3O7/c1-17-13-19(4-9-25(17)39-12-11-32-10-2-3-18(16-32)29(36)37)33-24-14-20(34)5-7-22(24)27-28(31-33)23-8-6-21(35)15-26(23)40-30(27)38/h3-9,13-15,31,34-35H,2,10-12,16H2,1H3,(H,36,37)/p+1

AuxInfo 1/1/N:28,25,19,3,4,5,1,2,6,27,29,30,7,8,9,26,12,22,13,16,17,10,11,14,18,15,20,21,24,23,31,33,32,37,38,35,39,34,40,36/E:(36,37)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s1;s2;s7;s3d7;s8d10;s9d11;s4d8;s5d9;s6d12;;s10;s11d20;d19;s20;s22;s19;s22;s25;s12;;s29;s21;s13s14s31;s26s27s29;d23;d24;s15s23;s16;s17;s24;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s37;s38;s33;/rC:.8755,1.5228,0;5.2358,1.0428,0;1.7692,-1.9989,0;.0014,1.016,0;6.1038,1.5495,0;1.7713,-3.0041,0;3.5042,-1.9952,0;.8777,-.5071,0;5.2235,3.0515,0;1.7541,1.0205,0;4.3646,1.54,0;3.5063,-3.0004,0;2.6356,-1.4996,0;1.755,.0051,0;4.3609,2.5455,0;;6.0953,2.5587,0;2.6399,-3.51,0;-1.2814,-8.2839,0;2.6265,1.5291,0;3.5013,1.0306,0;-.2968,-8.109,0;2.6175,2.5304,0;.348,-8.8734,0;-1.9296,-7.5223,0;.0432,-7.1631,0;-1.5896,-6.5763,0;4.3749,-3.496,0;.9121,-5.5137,0;1.7771,-5.0118,0;3.5115,.0098,0;2.6335,-.4996,0;-.6015,-6.3919,0;1.7465,3.0216,0;1.3324,-8.6971,0;3.4803,3.0415,0;-.8664,-.4993,0;6.9569,3.0663,0;.0085,-9.814,0;2.642,-4.51,0;.874,2.0228,0;5.2382,.5428,0;1.336,-1.7492,0;-.4317,1.2659,0;6.5385,1.3024,0;1.3381,-3.2538,0;3.9363,-1.7437,0;.8788,-1.0071,0;5.2195,3.5515,0;-1.4505,-8.7544,0;-2.3638,-7.2745,0;-2.2486,-7.9073,0;.4767,-7.4121,0;.3645,-6.78,0;-1.5936,-6.0764,0;-2.0826,-6.4925,0;4.1271,-3.9303,0;4.6227,-3.0618,0;4.8092,-3.7438,0;.6612,-5.0812,0;1.163,-5.9462,0;2.028,-5.4443,0;1.5262,-4.5794,0;3.946,-.2376,0;-.8669,-.9993,0;6.9525,3.5663,0;-.7754,-5.9231,0;

Duplicates CHEMBL5198828_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198828_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198828_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198828_p7.sdf

Formula	C₃₀H₂₇N₃O₇
MW	541.56
InChIKey	QYQAEJHFGLDXRT-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.03
logP	4.7476
PSA	142.36
MR	156.098
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.41884
PM7_Total_Energy_ev	-6670.35211
PM7_Electronic_Energy_ev	-59924.52994
PM7_Dipole_Debye	14.87961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.83
PM7_LUMO_Energy_ev	-1.357
PM7_COSMO_Area_square_ang	532.04
PM7_COSMO_Volue_cubic_ang	610.62
PM7_Electron_Affinity_ev	1.357
PM7_Ionization_Energy_ev	7.83
PM7_Energy_Gap_ev	6.473
PM7_Global_Hardness_ev	3.2365
PM7_Global_Softness_ev	0.3089757454039858
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-0.809125
PM7_Electrophilicity_ev	3.2597315386992123
OPENEYE_Name	(1~{S})-1-[2-[4-(2,8-dihydroxy-11-oxo-5~{H}-chromeno[4,3-c]cinnolin-6-yl)-2-methyl-phenoxy]ethyl]-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate
SMILES	c1cc(cc2c1-c3c(c4ccc(cc4oc3=O)O)NN2c5ccc(c(c5)C)OCC[NH+]6CC(=CCC6)C(=O)[O-])O
Canonical_SMILES	Oc1ccc2c(c1)n([nH]c1c2c(=O)oc2c1ccc(c2)O)c1ccc(c(c1)C)OCC[N@H+]1CCC=C(C1)C(=O)O
InChI	1/C30H27N3O7/c1-17-13-19(4-9-25(17)39-12-11-32-10-2-3-18(16-32)29(36)37)33-24-14-20(34)5-7-22(24)27-28(31-33)23-8-6-21(35)15-26(23)40-30(27)38/h3-9,13-15,31,34-35H,2,10-12,16H2,1H3,(H,36,37)/f/h32H
InChI_3D	1S/C30H27N3O7/c1-17-13-19(4-9-25(17)39-12-11-32-10-2-3-18(16-32)29(36)37)33-24-14-20(34)5-7-22(24)27-28(31-33)23-8-6-21(35)15-26(23)40-30(27)38/h3-9,13-15,31,34-35H,2,10-12,16H2,1H3,(H,36,37)/p+1
AuxInfo	1/1/N:28,25,19,3,4,5,1,2,6,27,29,30,7,8,9,26,12,22,13,16,17,10,11,14,18,15,20,21,24,23,31,33,32,37,38,35,39,34,40,36/E:(36,37)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s1;s2;s7;s3d7;s8d10;s9d11;s4d8;s5d9;s6d12;;s10;s11d20;d19;s20;s22;s19;s22;s25;s12;;s29;s21;s13s14s31;s26s27s29;d23;d24;s15s23;s16;s17;s24;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s37;s38;s33;/rC:.8755,1.5228,0;5.2358,1.0428,0;1.7692,-1.9989,0;.0014,1.016,0;6.1038,1.5495,0;1.7713,-3.0041,0;3.5042,-1.9952,0;.8777,-.5071,0;5.2235,3.0515,0;1.7541,1.0205,0;4.3646,1.54,0;3.5063,-3.0004,0;2.6356,-1.4996,0;1.755,.0051,0;4.3609,2.5455,0;;6.0953,2.5587,0;2.6399,-3.51,0;-1.2814,-8.2839,0;2.6265,1.5291,0;3.5013,1.0306,0;-.2968,-8.109,0;2.6175,2.5304,0;.348,-8.8734,0;-1.9296,-7.5223,0;.0432,-7.1631,0;-1.5896,-6.5763,0;4.3749,-3.496,0;.9121,-5.5137,0;1.7771,-5.0118,0;3.5115,.0098,0;2.6335,-.4996,0;-.6015,-6.3919,0;1.7465,3.0216,0;1.3324,-8.6971,0;3.4803,3.0415,0;-.8664,-.4993,0;6.9569,3.0663,0;.0085,-9.814,0;2.642,-4.51,0;.874,2.0228,0;5.2382,.5428,0;1.336,-1.7492,0;-.4317,1.2659,0;6.5385,1.3024,0;1.3381,-3.2538,0;3.9363,-1.7437,0;.8788,-1.0071,0;5.2195,3.5515,0;-1.4505,-8.7544,0;-2.3638,-7.2745,0;-2.2486,-7.9073,0;.4767,-7.4121,0;.3645,-6.78,0;-1.5936,-6.0764,0;-2.0826,-6.4925,0;4.1271,-3.9303,0;4.6227,-3.0618,0;4.8092,-3.7438,0;.6612,-5.0812,0;1.163,-5.9462,0;2.028,-5.4443,0;1.5262,-4.5794,0;3.946,-.2376,0;-.8669,-.9993,0;6.9525,3.5663,0;-.7754,-5.9231,0;
Duplicates	CHEMBL5198828_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198828_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198828_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198828_p7.sdf