CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107367 (7862)

Formula C₃₄H₃₀N₂O₅

MW 546.62

InChIKey ZZCHHVUQYRMYLW-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.72

logP 6.6833

PSA 101.66

MR 157.744

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.74156

PM7_Total_Energy_ev -6428.25108

PM7_Electronic_Energy_ev -66137.56033

PM7_Dipole_Debye 3.8248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.394

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 497.56

PM7_COSMO_Volue_cubic_ang 684.26

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 8.394

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -4.4725

PM7_Electronigativity_ev 4.4725

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 2.5504598049215863

OPENEYE_Name (2~{S})-2-(2-benzoylanilino)-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)Nc4ccccc4C(=O)c5ccccc5

Canonical_SMILES OC(=O)[C@@H](Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1

InChI 1/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/f/h38H

InChI_3D 1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1

AuxInfo 1/1/N:30,2,1,5,6,3,4,7,8,11,12,9,10,13,16,14,15,17,18,32,33,31,26,22,20,19,24,21,25,23,34,28,27,29,36,35,37,38,40,41,39/E:(4,5)(6,7)(10,11)(12,13)(16,17)(18,19)(38,39)/F:30,2,1,5,6,3,4,7,8,11,12,9,10,13,16,14,15,17,18,32,33,31,26,22,20,19,24,21,25,23,34,28,27,29,36,35,37,40,38,41,39/E:(4,5)(6,7)(10,11)(12,13)(16,17)(18,19)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;;s8;d14;s15;d9s10;d11s12;d13;s14d15;d16s21;s17d18;;d25;s19;s20s21;;s26;s22;s25;s32;s29s31;s25d27;s23s34;d28;d29;s26s27;s29;s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s36;s40;/rC:4.1774,1.8784,0;-13.4808,-1.1964,0;3.971,.8999,0;3.4371,2.5507,0;-13.0752,-2.1105,0;-12.8967,-.3847,0;-9.5159,-4.2216,0;-8.5218,-4.3304,0;3.0146,.5905,0;2.4806,2.2413,0;-12.0754,-2.2139,0;-11.8968,-.4881,0;-9.9241,-3.3087,0;-4.1735,-1.2961,0;-4.3572,-3.0213,0;-7.9299,-3.5179,0;-3.174,-1.4025,0;-3.3576,-3.1277,0;2.2646,1.2597,0;-11.4811,-1.4033,0;-9.3322,-2.4963,0;-4.7601,-2.1061,0;-8.3321,-2.5968,0;-2.761,-2.3189,0;;-.3065,.9519,0;1.3131,.9519,0;-9.7404,-1.5834,0;-6.643,-.9,0;-1.2577,1.2606,0;-5.7544,-2.0002,0;-.5889,-.8082,0;-1.1777,-1.6165,0;-6.7488,-1.8944,0;1.0014,0,0;-7.7432,-1.7885,0;-9.1539,-.7734,0;-5.7289,-.4945,0;.5007,1.5426,0;-7.4512,-.3111,0;-1.7666,-2.4247,0;4.6531,2.0322,0;-13.9782,-1.1449,0;4.3426,.5653,0;3.5424,3.0394,0;-13.3691,-2.515,0;-13.1015,.0715,0;-9.8103,-4.6258,0;-8.3197,-4.7877,0;2.9114,.1013,0;2.1105,2.5775,0;-11.8726,-2.671,0;-11.6048,-.0823,0;-10.4214,-3.2565,0;-4.377,-.8393,0;-4.6522,-3.425,0;-7.4329,-3.5723,0;-2.8807,-.9975,0;-3.1562,-3.5854,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-5.8074,-2.4974,0;-5.7015,-1.503,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-6.8018,-2.3916,0;-7.946,-1.3315,0;-7.3983,.1861,0;

Duplicates CHEMBL107367

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107367.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107367.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107367.sdf

Formula	C₃₄H₃₀N₂O₅
MW	546.62
InChIKey	ZZCHHVUQYRMYLW-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.72
logP	6.6833
PSA	101.66
MR	157.744
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.74156
PM7_Total_Energy_ev	-6428.25108
PM7_Electronic_Energy_ev	-66137.56033
PM7_Dipole_Debye	3.8248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.394
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	497.56
PM7_COSMO_Volue_cubic_ang	684.26
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	8.394
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-4.4725
PM7_Electronigativity_ev	4.4725
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	2.5504598049215863
OPENEYE_Name	(2~{S})-2-(2-benzoylanilino)-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)Nc4ccccc4C(=O)c5ccccc5
Canonical_SMILES	OC(=O)[C@@H](Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
InChI	1/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/f/h38H
InChI_3D	1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1
AuxInfo	1/1/N:30,2,1,5,6,3,4,7,8,11,12,9,10,13,16,14,15,17,18,32,33,31,26,22,20,19,24,21,25,23,34,28,27,29,36,35,37,38,40,41,39/E:(4,5)(6,7)(10,11)(12,13)(16,17)(18,19)(38,39)/F:30,2,1,5,6,3,4,7,8,11,12,9,10,13,16,14,15,17,18,32,33,31,26,22,20,19,24,21,25,23,34,28,27,29,36,35,37,40,38,41,39/E:(4,5)(6,7)(10,11)(12,13)(16,17)(18,19)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;;s8;d14;s15;d9s10;d11s12;d13;s14d15;d16s21;s17d18;;d25;s19;s20s21;;s26;s22;s25;s32;s29s31;s25d27;s23s34;d28;d29;s26s27;s29;s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s36;s40;/rC:4.1774,1.8784,0;-13.4808,-1.1964,0;3.971,.8999,0;3.4371,2.5507,0;-13.0752,-2.1105,0;-12.8967,-.3847,0;-9.5159,-4.2216,0;-8.5218,-4.3304,0;3.0146,.5905,0;2.4806,2.2413,0;-12.0754,-2.2139,0;-11.8968,-.4881,0;-9.9241,-3.3087,0;-4.1735,-1.2961,0;-4.3572,-3.0213,0;-7.9299,-3.5179,0;-3.174,-1.4025,0;-3.3576,-3.1277,0;2.2646,1.2597,0;-11.4811,-1.4033,0;-9.3322,-2.4963,0;-4.7601,-2.1061,0;-8.3321,-2.5968,0;-2.761,-2.3189,0;;-.3065,.9519,0;1.3131,.9519,0;-9.7404,-1.5834,0;-6.643,-.9,0;-1.2577,1.2606,0;-5.7544,-2.0002,0;-.5889,-.8082,0;-1.1777,-1.6165,0;-6.7488,-1.8944,0;1.0014,0,0;-7.7432,-1.7885,0;-9.1539,-.7734,0;-5.7289,-.4945,0;.5007,1.5426,0;-7.4512,-.3111,0;-1.7666,-2.4247,0;4.6531,2.0322,0;-13.9782,-1.1449,0;4.3426,.5653,0;3.5424,3.0394,0;-13.3691,-2.515,0;-13.1015,.0715,0;-9.8103,-4.6258,0;-8.3197,-4.7877,0;2.9114,.1013,0;2.1105,2.5775,0;-11.8726,-2.671,0;-11.6048,-.0823,0;-10.4214,-3.2565,0;-4.377,-.8393,0;-4.6522,-3.425,0;-7.4329,-3.5723,0;-2.8807,-.9975,0;-3.1562,-3.5854,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-5.8074,-2.4974,0;-5.7015,-1.503,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-6.8018,-2.3916,0;-7.946,-1.3315,0;-7.3983,.1861,0;
Duplicates	CHEMBL107367
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107367.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107367.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107367.sdf