CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198828_p0 (2541765)

Formula C₃₀H₂₇N₃O₇

MW 541.56

InChIKey QYQAEJHFGLDXRT-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 4

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 -0.68

logP 4.5334

PSA 141.16

MR 155.136

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.54004

PM7_Total_Energy_ev -6672.314

PM7_Electronic_Energy_ev -59772.95731

PM7_Dipole_Debye 10.55275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.397

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 530.68

PM7_COSMO_Volue_cubic_ang 608.5

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 7.397

PM7_Energy_Gap_ev 6.334

PM7_Global_Hardness_ev 3.167

PM7_Global_Softness_ev 0.3157562361856647

PM7_Chemical_Potential_ev -4.23

PM7_Electronigativity_ev 4.23

PM7_Back_Donation_Energy_ev -0.79175

PM7_Electrophilicity_ev 2.8248973792232395

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]-3,6-dihydro-2~{H}-pyridine-5-carboxylic acid

SMILES c1cc(cc2c1-c3c(c4ccc(cc4oc3=O)O)NN2c5ccc(c(c5)C)OCCN6CC(=CCC6)C(=O)O)O

Canonical_SMILES Oc1ccc2c(c1)n([nH]c1c2c(=O)oc2c1ccc(c2)O)c1ccc(c(c1)C)OCCN1CCC=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/h36H

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)

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:28,25,19,3,4,5,1,2,6,27,29,30,7,8,9,26,12,22,13,16,17,10,11,14,18,15,20,21,24,23,31,33,32,37,38,39,35,34,40,36/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/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;-1.6917,-7.0244,0;2.6265,1.5291,0;3.5013,1.0306,0;-.8261,-7.5251,0;2.6175,2.5304,0;-.8254,-8.5251,0;-1.6968,-6.0244,0;.0434,-7.0207,0;-.8273,-5.52,0;4.3749,-3.496,0;.9121,-5.5137,0;1.7771,-5.0118,0;3.5115,.0098,0;2.6335,-.4996,0;.0472,-6.0155,0;1.7465,3.0216,0;.041,-9.0245,0;3.4803,3.0415,0;-.8664,-.4993,0;6.9569,3.0663,0;-1.6911,-9.0257,0;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;-2.1242,-7.2754,0;-1.8692,-5.5551,0;-2.1888,-6.1132,0;.2145,-7.4905,0;.5359,-6.9347,0;-.5083,-5.135,0;-1.1503,-5.1383,0;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;-1.6907,-9.5257,0;

Duplicates CHEMBL5198828_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198828_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198828_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198828_p0.sdf

Formula	C₃₀H₂₇N₃O₇
MW	541.56
InChIKey	QYQAEJHFGLDXRT-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	4
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	-0.68
logP	4.5334
PSA	141.16
MR	155.136
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.54004
PM7_Total_Energy_ev	-6672.314
PM7_Electronic_Energy_ev	-59772.95731
PM7_Dipole_Debye	10.55275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.397
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	530.68
PM7_COSMO_Volue_cubic_ang	608.5
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	7.397
PM7_Energy_Gap_ev	6.334
PM7_Global_Hardness_ev	3.167
PM7_Global_Softness_ev	0.3157562361856647
PM7_Chemical_Potential_ev	-4.23
PM7_Electronigativity_ev	4.23
PM7_Back_Donation_Energy_ev	-0.79175
PM7_Electrophilicity_ev	2.8248973792232395
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]-3,6-dihydro-2~{H}-pyridine-5-carboxylic acid
SMILES	c1cc(cc2c1-c3c(c4ccc(cc4oc3=O)O)NN2c5ccc(c(c5)C)OCCN6CC(=CCC6)C(=O)O)O
Canonical_SMILES	Oc1ccc2c(c1)n([nH]c1c2c(=O)oc2c1ccc(c2)O)c1ccc(c(c1)C)OCCN1CCC=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/h36H
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)
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:28,25,19,3,4,5,1,2,6,27,29,30,7,8,9,26,12,22,13,16,17,10,11,14,18,15,20,21,24,23,31,33,32,37,38,39,35,34,40,36/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/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;-1.6917,-7.0244,0;2.6265,1.5291,0;3.5013,1.0306,0;-.8261,-7.5251,0;2.6175,2.5304,0;-.8254,-8.5251,0;-1.6968,-6.0244,0;.0434,-7.0207,0;-.8273,-5.52,0;4.3749,-3.496,0;.9121,-5.5137,0;1.7771,-5.0118,0;3.5115,.0098,0;2.6335,-.4996,0;.0472,-6.0155,0;1.7465,3.0216,0;.041,-9.0245,0;3.4803,3.0415,0;-.8664,-.4993,0;6.9569,3.0663,0;-1.6911,-9.0257,0;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;-2.1242,-7.2754,0;-1.8692,-5.5551,0;-2.1888,-6.1132,0;.2145,-7.4905,0;.5359,-6.9347,0;-.5083,-5.135,0;-1.1503,-5.1383,0;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;-1.6907,-9.5257,0;
Duplicates	CHEMBL5198828_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198828_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198828_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198828_p0.sdf