CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187730_t0 (2529662)

Formula C₃₀H₂₄N₂O₈

MW 540.53

InChIKey FNTLYEBGPROJEG-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.56

logP 4.12

PSA 160.37

MR 150.558

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.47955

PM7_Total_Energy_ev -6742.54716

PM7_Electronic_Energy_ev -65135.36784

PM7_Dipole_Debye 7.5654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.344

PM7_LUMO_Energy_ev -1.057

PM7_COSMO_Area_square_ang 462.21

PM7_COSMO_Volue_cubic_ang 628.5

PM7_Electron_Affinity_ev 1.057

PM7_Ionization_Energy_ev 8.344

PM7_Energy_Gap_ev 7.287

PM7_Global_Hardness_ev 3.6435

PM7_Global_Softness_ev 0.2744613695622341

PM7_Chemical_Potential_ev -4.7005

PM7_Electronigativity_ev 4.7005

PM7_Back_Donation_Energy_ev -0.910875

PM7_Electrophilicity_ev 3.032070845341018

OPENEYE_Name 1-[2-[4-[3-(4-aminophenyl)-7-hydroxy-2-oxo-chromene-4-carbonyl]phenoxy]ethyl]-6-oxo-2,5-dihydropyridine-3-carboxylic acid

SMILES c1cc(ccc1c2c(c3ccc(cc3oc2=O)O)C(=O)c4ccc(cc4)OCCN5C(=O)CC=C(C5)C(=O)O)N

Canonical_SMILES Nc1ccc(cc1)c1c(=O)oc2c(c1C(=O)c1ccc(cc1)OCCN1CC(=CCC1=O)C(=O)O)ccc(c2)O

InChI 1/C30H24N2O8/c31-20-6-1-17(2-7-20)26-27(23-11-8-21(33)15-24(23)40-30(26)38)28(35)18-3-9-22(10-4-18)39-14-13-32-16-19(29(36)37)5-12-25(32)34/h1-11,15,33H,12-14,16,31H2,(H,36,37)/f/h36H

InChI_3D 1S/C30H24N2O8/c31-20-6-1-17(2-7-20)26-27(23-11-8-21(33)15-24(23)40-30(26)38)28(35)18-3-9-22(10-4-18)39-14-13-32-16-19(29(36)37)5-12-25(32)34/h1-11,15,33H,12-14,16,31H2,(H,36,37)

AuxInfo 1/1/N:1,2,4,5,19,6,7,8,9,10,3,27,29,30,11,28,12,14,22,15,18,17,13,16,24,20,21,25,26,23,32,31,38,34,35,36,39,33,40,37/E:(1,2)(3,4)(6,7)(9,10)(36,37)/F:1,2,4,5,19,6,7,8,9,10,3,27,29,30,11,28,12,14,22,15,18,17,13,16,24,20,21,25,26,23,32,31,38,34,35,39,36,33,40,37/E:(1,2)(3,4)(6,7)(9,10)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s1d2;s3;s4d5;s6d7;s11d13;s9d10;s8d11;;s12;s13d20;d19;s20;;s14s21;s22;s19s24;s22;;s29;s24s28s29;s15;d23;d24;d25;d26;s16s23;s18;s26;s17s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s38;s39;/rC:6.7254,9.6453,0;5.858,8.1426,0;2.388,9.1412,0;2.61,5.5156,0;1.7425,7.0181,0;7.5959,9.1427,0;6.7286,7.6401,0;1.5187,9.6366,0;1.7395,5.013,0;.872,6.5155,0;2.3825,11.1528,0;5.8608,9.1427,0;3.2547,9.6402,0;2.6071,6.5156,0;7.6019,8.1376,0;3.2533,10.6471,0;.866,5.5104,0;1.5159,10.6423,0;;4.9948,9.6426,0;4.1226,9.1406,0;.8675,.4975,0;4.9933,10.6496,0;-.8675,1.5027,0;4.1226,7.3906,0;1.7328,-.0038,0;-.8675,.4975,0;.8675,1.5027,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;8.468,7.6377,0;5.8591,11.15,0;-1.735,2.0001,0;4.9887,6.8906,0;1.7313,-1.0038,0;4.1197,11.1547,0;.647,11.1374,0;2.5995,.495,0;0,5.0104,0;6.7246,10.1453,0;5.4246,7.8932,0;2.3891,8.6412,0;3.0434,5.2662,0;1.7432,7.5181,0;8.0282,9.394,0;6.7271,7.1401,0;1.0867,9.3848,0;1.7409,4.513,0;.4397,6.7668,0;2.3809,11.6528,0;0,-.5,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;8.901,7.8877,0;8.4681,7.1377,0;.2154,10.8849,0;3.0322,.2444,0;

Duplicates CHEMBL5187730_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187730_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187730_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187730_t0.sdf

Formula	C₃₀H₂₄N₂O₈
MW	540.53
InChIKey	FNTLYEBGPROJEG-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.56
logP	4.12
PSA	160.37
MR	150.558
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.47955
PM7_Total_Energy_ev	-6742.54716
PM7_Electronic_Energy_ev	-65135.36784
PM7_Dipole_Debye	7.5654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.344
PM7_LUMO_Energy_ev	-1.057
PM7_COSMO_Area_square_ang	462.21
PM7_COSMO_Volue_cubic_ang	628.5
PM7_Electron_Affinity_ev	1.057
PM7_Ionization_Energy_ev	8.344
PM7_Energy_Gap_ev	7.287
PM7_Global_Hardness_ev	3.6435
PM7_Global_Softness_ev	0.2744613695622341
PM7_Chemical_Potential_ev	-4.7005
PM7_Electronigativity_ev	4.7005
PM7_Back_Donation_Energy_ev	-0.910875
PM7_Electrophilicity_ev	3.032070845341018
OPENEYE_Name	1-[2-[4-[3-(4-aminophenyl)-7-hydroxy-2-oxo-chromene-4-carbonyl]phenoxy]ethyl]-6-oxo-2,5-dihydropyridine-3-carboxylic acid
SMILES	c1cc(ccc1c2c(c3ccc(cc3oc2=O)O)C(=O)c4ccc(cc4)OCCN5C(=O)CC=C(C5)C(=O)O)N
Canonical_SMILES	Nc1ccc(cc1)c1c(=O)oc2c(c1C(=O)c1ccc(cc1)OCCN1CC(=CCC1=O)C(=O)O)ccc(c2)O
InChI	1/C30H24N2O8/c31-20-6-1-17(2-7-20)26-27(23-11-8-21(33)15-24(23)40-30(26)38)28(35)18-3-9-22(10-4-18)39-14-13-32-16-19(29(36)37)5-12-25(32)34/h1-11,15,33H,12-14,16,31H2,(H,36,37)/f/h36H
InChI_3D	1S/C30H24N2O8/c31-20-6-1-17(2-7-20)26-27(23-11-8-21(33)15-24(23)40-30(26)38)28(35)18-3-9-22(10-4-18)39-14-13-32-16-19(29(36)37)5-12-25(32)34/h1-11,15,33H,12-14,16,31H2,(H,36,37)
AuxInfo	1/1/N:1,2,4,5,19,6,7,8,9,10,3,27,29,30,11,28,12,14,22,15,18,17,13,16,24,20,21,25,26,23,32,31,38,34,35,36,39,33,40,37/E:(1,2)(3,4)(6,7)(9,10)(36,37)/F:1,2,4,5,19,6,7,8,9,10,3,27,29,30,11,28,12,14,22,15,18,17,13,16,24,20,21,25,26,23,32,31,38,34,35,39,36,33,40,37/E:(1,2)(3,4)(6,7)(9,10)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s1d2;s3;s4d5;s6d7;s11d13;s9d10;s8d11;;s12;s13d20;d19;s20;;s14s21;s22;s19s24;s22;;s29;s24s28s29;s15;d23;d24;d25;d26;s16s23;s18;s26;s17s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s38;s39;/rC:6.7254,9.6453,0;5.858,8.1426,0;2.388,9.1412,0;2.61,5.5156,0;1.7425,7.0181,0;7.5959,9.1427,0;6.7286,7.6401,0;1.5187,9.6366,0;1.7395,5.013,0;.872,6.5155,0;2.3825,11.1528,0;5.8608,9.1427,0;3.2547,9.6402,0;2.6071,6.5156,0;7.6019,8.1376,0;3.2533,10.6471,0;.866,5.5104,0;1.5159,10.6423,0;;4.9948,9.6426,0;4.1226,9.1406,0;.8675,.4975,0;4.9933,10.6496,0;-.8675,1.5027,0;4.1226,7.3906,0;1.7328,-.0038,0;-.8675,.4975,0;.8675,1.5027,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;8.468,7.6377,0;5.8591,11.15,0;-1.735,2.0001,0;4.9887,6.8906,0;1.7313,-1.0038,0;4.1197,11.1547,0;.647,11.1374,0;2.5995,.495,0;0,5.0104,0;6.7246,10.1453,0;5.4246,7.8932,0;2.3891,8.6412,0;3.0434,5.2662,0;1.7432,7.5181,0;8.0282,9.394,0;6.7271,7.1401,0;1.0867,9.3848,0;1.7409,4.513,0;.4397,6.7668,0;2.3809,11.6528,0;0,-.5,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;8.901,7.8877,0;8.4681,7.1377,0;.2154,10.8849,0;3.0322,.2444,0;
Duplicates	CHEMBL5187730_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187730_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187730_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187730_t0.sdf