CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199460_p0 (2542425)

Formula C₃₂H₂₄N₂O₆

MW 532.55

InChIKey OJIFAZRLXLNNKA-ACIDLTHQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.69

logP 5.64348

PSA 113

MR 152.863

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.98174

PM7_Total_Energy_ev -6395.24057

PM7_Electronic_Energy_ev -58008.98082

PM7_Dipole_Debye 4.63553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev -1.365

PM7_COSMO_Area_square_ang 540.45

PM7_COSMO_Volue_cubic_ang 620.84

PM7_Electron_Affinity_ev 1.365

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -5.213

PM7_Electronigativity_ev 5.213

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 3.5311030405405406

OPENEYE_Name 1-[[4-[(3-cyanophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]azetidine-3-carboxylic acid

SMILES C(#N)c1cccc(c1)COc2ccc(c(c2)Oc3c4ccc5ccccc5c4oc(=O)c3)CN6CC(C6)C(=O)O

Canonical_SMILES N#Cc1cccc(c1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)CN1CC(C1)C(=O)O

InChI 1/C32H24N2O6/c33-15-20-4-3-5-21(12-20)19-38-25-10-8-23(16-34-17-24(18-34)32(36)37)28(13-25)39-29-14-30(35)40-31-26-7-2-1-6-22(26)9-11-27(29)31/h1-14,24H,16-19H2,(H,36,37)/f/h36H

InChI_3D 1S/C32H24N2O6/c33-15-20-4-3-5-21(12-20)19-38-25-10-8-23(16-34-17-24(18-34)32(36)37)28(13-25)39-29-14-30(35)40-31-26-7-2-1-6-22(26)9-11-27(29)31/h1-14,24H,16-19H2,(H,36,37)

AuxInfo 1/1/N:2,3,4,5,10,6,7,11,8,12,9,13,14,24,1,31,28,29,32,15,19,16,20,30,22,17,18,23,25,26,21,27,33,34,35,36,38,40,39,37/E:(17,18)(36,37)/F:2,3,4,5,10,6,7,11,8,12,9,13,14,24,1,31,28,29,32,15,19,16,20,30,22,17,18,23,25,26,21,27,33,34,35,38,36,40,39,37/E:(17,18)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;d11;;;s1s5d13;d6s8;d7s16;s9;d10s13;s11;s17d18;s12d14;s14d20;;s18d24;s24;;;;s27s28s29;s20;s19;t1;s28s29s31;d26;d27;s21s26;s27;s23s25;s22s32;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s28;s28;s29;s29;s30;s31;s31;s32;s32;s38;/rC:1.8425,7.9561,0;6.8078,-3.9828,0;7.5283,-3.2715,0;4.484,8.1431,0;3.5175,8.3998,0;5.8291,-3.7158,0;7.27,-2.2934,0;4.6005,-2.4741,0;4.3475,-1.4978,0;4.7435,7.172,0;2.1683,3.3733,0;2.879,4.0768,0;3.0673,6.7241,0;4.1033,2.8472,0;2.8078,7.6952,0;5.5788,-2.7379,0;6.2992,-2.0266,0;5.0652,-.7853,0;4.0365,6.4576,0;2.4264,2.4018,0;6.0357,-1.049,0;3.8452,3.8187,0;3.3952,2.1338,0;5.5209,.8917,0;4.8098,.1816,0;6.4914,.6278,0;-.0051,-1,0;.0051,.9999,0;.9999,-.0051,0;;1.7157,1.6983,0;4.2946,5.4915,0;.8771,8.217,0;1.005,.9948,0;7.2003,1.3331,0;-.8737,-1.4956,0;6.7508,-.346,0;.8584,-1.5044,0;3.8445,.4425,0;4.5528,4.5253,0;6.9346,-4.4664,0;8.0106,-3.4033,0;4.8373,8.4969,0;3.3884,8.8829,0;5.4728,-4.0666,0;7.6253,-1.9416,0;4.2452,-2.8259,0;3.8653,-1.3656,0;5.2268,7.0437,0;1.6858,3.5044,0;2.7507,4.5601,0;2.7125,6.3719,0;4.5863,2.7182,0;5.3925,1.3749,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;2.0674,1.3429,0;1.364,2.0536,0;4.7777,5.6205,0;3.8116,5.3624,0;.8558,-2.0044,0;

Duplicates CHEMBL5199460_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199460_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199460_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199460_p0.sdf

Formula	C₃₂H₂₄N₂O₆
MW	532.55
InChIKey	OJIFAZRLXLNNKA-ACIDLTHQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.69
logP	5.64348
PSA	113
MR	152.863
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.98174
PM7_Total_Energy_ev	-6395.24057
PM7_Electronic_Energy_ev	-58008.98082
PM7_Dipole_Debye	4.63553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	-1.365
PM7_COSMO_Area_square_ang	540.45
PM7_COSMO_Volue_cubic_ang	620.84
PM7_Electron_Affinity_ev	1.365
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-5.213
PM7_Electronigativity_ev	5.213
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	3.5311030405405406
OPENEYE_Name	1-[[4-[(3-cyanophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]azetidine-3-carboxylic acid
SMILES	C(#N)c1cccc(c1)COc2ccc(c(c2)Oc3c4ccc5ccccc5c4oc(=O)c3)CN6CC(C6)C(=O)O
Canonical_SMILES	N#Cc1cccc(c1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)CN1CC(C1)C(=O)O
InChI	1/C32H24N2O6/c33-15-20-4-3-5-21(12-20)19-38-25-10-8-23(16-34-17-24(18-34)32(36)37)28(13-25)39-29-14-30(35)40-31-26-7-2-1-6-22(26)9-11-27(29)31/h1-14,24H,16-19H2,(H,36,37)/f/h36H
InChI_3D	1S/C32H24N2O6/c33-15-20-4-3-5-21(12-20)19-38-25-10-8-23(16-34-17-24(18-34)32(36)37)28(13-25)39-29-14-30(35)40-31-26-7-2-1-6-22(26)9-11-27(29)31/h1-14,24H,16-19H2,(H,36,37)
AuxInfo	1/1/N:2,3,4,5,10,6,7,11,8,12,9,13,14,24,1,31,28,29,32,15,19,16,20,30,22,17,18,23,25,26,21,27,33,34,35,36,38,40,39,37/E:(17,18)(36,37)/F:2,3,4,5,10,6,7,11,8,12,9,13,14,24,1,31,28,29,32,15,19,16,20,30,22,17,18,23,25,26,21,27,33,34,35,38,36,40,39,37/E:(17,18)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;d11;;;s1s5d13;d6s8;d7s16;s9;d10s13;s11;s17d18;s12d14;s14d20;;s18d24;s24;;;;s27s28s29;s20;s19;t1;s28s29s31;d26;d27;s21s26;s27;s23s25;s22s32;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s28;s28;s29;s29;s30;s31;s31;s32;s32;s38;/rC:1.8425,7.9561,0;6.8078,-3.9828,0;7.5283,-3.2715,0;4.484,8.1431,0;3.5175,8.3998,0;5.8291,-3.7158,0;7.27,-2.2934,0;4.6005,-2.4741,0;4.3475,-1.4978,0;4.7435,7.172,0;2.1683,3.3733,0;2.879,4.0768,0;3.0673,6.7241,0;4.1033,2.8472,0;2.8078,7.6952,0;5.5788,-2.7379,0;6.2992,-2.0266,0;5.0652,-.7853,0;4.0365,6.4576,0;2.4264,2.4018,0;6.0357,-1.049,0;3.8452,3.8187,0;3.3952,2.1338,0;5.5209,.8917,0;4.8098,.1816,0;6.4914,.6278,0;-.0051,-1,0;.0051,.9999,0;.9999,-.0051,0;;1.7157,1.6983,0;4.2946,5.4915,0;.8771,8.217,0;1.005,.9948,0;7.2003,1.3331,0;-.8737,-1.4956,0;6.7508,-.346,0;.8584,-1.5044,0;3.8445,.4425,0;4.5528,4.5253,0;6.9346,-4.4664,0;8.0106,-3.4033,0;4.8373,8.4969,0;3.3884,8.8829,0;5.4728,-4.0666,0;7.6253,-1.9416,0;4.2452,-2.8259,0;3.8653,-1.3656,0;5.2268,7.0437,0;1.6858,3.5044,0;2.7507,4.5601,0;2.7125,6.3719,0;4.5863,2.7182,0;5.3925,1.3749,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;2.0674,1.3429,0;1.364,2.0536,0;4.7777,5.6205,0;3.8116,5.3624,0;.8558,-2.0044,0;
Duplicates	CHEMBL5199460_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199460_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199460_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199460_p0.sdf