CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107794 (8344)

Formula C₂₇H₂₈N₂O₄

MW 444.53

InChIKey BZNSKKDWJQESLV-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 5.5582

PSA 77.49

MR 127.748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.32359

PM7_Total_Energy_ev -5246.79644

PM7_Electronic_Energy_ev -45342.25623

PM7_Dipole_Debye 4.60216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.451

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 476.63

PM7_COSMO_Volue_cubic_ang 549.77

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 8.451

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 2.5850775993398503

OPENEYE_Name (2~{S})-2-(2,5-dimethylpyrrol-1-yl)-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]propanoic acid

SMILES c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CC(C(=O)O)n4c(ccc4C)C

Canonical_SMILES OC(=O)[C@@H](n1c(C)ccc1C)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1

InChI 1/C27H28N2O4/c1-18-9-10-19(2)29(18)25(27(30)31)17-21-11-13-23(14-12-21)32-16-15-24-20(3)33-26(28-24)22-7-5-4-6-8-22/h4-14,25H,15-17H2,1-3H3,(H,30,31)/f/h30H

InChI_3D 1S/C27H28N2O4/c1-18-9-10-19(2)29(18)25(27(30)31)17-21-11-13-23(14-12-21)32-16-15-24-20(3)33-26(28-24)22-7-5-4-6-8-22/h4-14,25H,15-17H2,1-3H3,(H,30,31)/t25-/m0/s1

AuxInfo 1/1/N:21,22,23,1,2,3,4,5,10,11,6,7,8,9,25,26,24,16,17,18,13,12,14,15,27,19,20,28,29,30,32,33,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(30,31)/F:21,22,23,1,2,3,4,5,10,11,6,7,8,9,25,26,24,16,17,18,13,12,14,15,27,19,20,28,29,32,30,33,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s10;d4s5;s6d7;s8d9;;d10;d11;d15;s12;;s16;s17;s18;s13;s15;s25;s20s24;s15d19;s16s17s27;d20;s18s19;s20;s14s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;/rC:2.2075,12.2316,0;2.1074,11.2366,0;1.3993,12.8205,0;1.1897,10.8264,0;.4816,12.4103,0;-1.3728,5.5372,0;.3622,5.5399,0;-1.3743,6.5424,0;.3607,6.5451,0;;1.0015,0,0;.3722,11.4111,0;-.5045,5.0411,0;-.5076,7.0515,0;-1.7441,9.9156,0;-.3065,.9518,0;1.3133,.9518,0;-2.151,10.8291,0;-.5407,11.003,0;1.4981,3.2941,0;-1.2577,1.2604,0;2.9784,1.4902,0;-3.1298,11.0338,0;-.5019,3.2911,0;-2.2427,9.0488,0;-1.3759,8.5501,0;.4981,3.2926,0;-.7484,10.0231,0;.5008,1.5426,0;1.9994,2.4289,0;-1.4119,11.503,0;1.9968,4.1609,0;-.5092,8.0515,0;2.664,12.4357,0;2.5128,10.9439,0;1.4515,13.3178,0;1.1397,10.3289,0;.0775,12.7048,0;-1.8051,5.286,0;.7952,5.2899,0;-1.8085,6.7905,0;.794,6.7945,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;3.1322,1.0145,0;2.8246,1.966,0;3.4541,1.6441,0;-3.2322,10.5444,0;-3.6192,11.1362,0;-3.0274,11.5232,0;-.5011,2.7911,0;-1.0019,3.2903,0;-2.6761,9.2982,0;-2.4921,8.6154,0;-1.1266,8.9835,0;-1.6253,8.1167,0;.4974,3.7926,0;2.4968,4.1617,0;

Duplicates CHEMBL107794

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107794.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107794.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107794.sdf

Formula	C₂₇H₂₈N₂O₄
MW	444.53
InChIKey	BZNSKKDWJQESLV-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	5.5582
PSA	77.49
MR	127.748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.32359
PM7_Total_Energy_ev	-5246.79644
PM7_Electronic_Energy_ev	-45342.25623
PM7_Dipole_Debye	4.60216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.451
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	476.63
PM7_COSMO_Volue_cubic_ang	549.77
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	8.451
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	2.5850775993398503
OPENEYE_Name	(2~{S})-2-(2,5-dimethylpyrrol-1-yl)-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILES	c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CC(C(=O)O)n4c(ccc4C)C
Canonical_SMILES	OC(=O)[C@@H](n1c(C)ccc1C)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
InChI	1/C27H28N2O4/c1-18-9-10-19(2)29(18)25(27(30)31)17-21-11-13-23(14-12-21)32-16-15-24-20(3)33-26(28-24)22-7-5-4-6-8-22/h4-14,25H,15-17H2,1-3H3,(H,30,31)/f/h30H
InChI_3D	1S/C27H28N2O4/c1-18-9-10-19(2)29(18)25(27(30)31)17-21-11-13-23(14-12-21)32-16-15-24-20(3)33-26(28-24)22-7-5-4-6-8-22/h4-14,25H,15-17H2,1-3H3,(H,30,31)/t25-/m0/s1
AuxInfo	1/1/N:21,22,23,1,2,3,4,5,10,11,6,7,8,9,25,26,24,16,17,18,13,12,14,15,27,19,20,28,29,30,32,33,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(30,31)/F:21,22,23,1,2,3,4,5,10,11,6,7,8,9,25,26,24,16,17,18,13,12,14,15,27,19,20,28,29,32,30,33,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s10;d4s5;s6d7;s8d9;;d10;d11;d15;s12;;s16;s17;s18;s13;s15;s25;s20s24;s15d19;s16s17s27;d20;s18s19;s20;s14s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;/rC:2.2075,12.2316,0;2.1074,11.2366,0;1.3993,12.8205,0;1.1897,10.8264,0;.4816,12.4103,0;-1.3728,5.5372,0;.3622,5.5399,0;-1.3743,6.5424,0;.3607,6.5451,0;;1.0015,0,0;.3722,11.4111,0;-.5045,5.0411,0;-.5076,7.0515,0;-1.7441,9.9156,0;-.3065,.9518,0;1.3133,.9518,0;-2.151,10.8291,0;-.5407,11.003,0;1.4981,3.2941,0;-1.2577,1.2604,0;2.9784,1.4902,0;-3.1298,11.0338,0;-.5019,3.2911,0;-2.2427,9.0488,0;-1.3759,8.5501,0;.4981,3.2926,0;-.7484,10.0231,0;.5008,1.5426,0;1.9994,2.4289,0;-1.4119,11.503,0;1.9968,4.1609,0;-.5092,8.0515,0;2.664,12.4357,0;2.5128,10.9439,0;1.4515,13.3178,0;1.1397,10.3289,0;.0775,12.7048,0;-1.8051,5.286,0;.7952,5.2899,0;-1.8085,6.7905,0;.794,6.7945,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;3.1322,1.0145,0;2.8246,1.966,0;3.4541,1.6441,0;-3.2322,10.5444,0;-3.6192,11.1362,0;-3.0274,11.5232,0;-.5011,2.7911,0;-1.0019,3.2903,0;-2.6761,9.2982,0;-2.4921,8.6154,0;-1.1266,8.9835,0;-1.6253,8.1167,0;.4974,3.7926,0;2.4968,4.1617,0;
Duplicates	CHEMBL107794
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107794.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107794.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107794.sdf