CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188851 (103132)

Formula C₂₉H₂₈N₂O₇

MW 516.55

InChIKey IRLWJILLXJGJTD-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.05

logP 5.3657

PSA 111.33

MR 139.84

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.38281

PM7_Total_Energy_ev -6377.8376

PM7_Electronic_Energy_ev -62716.6763

PM7_Dipole_Debye 2.61003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 463.21

PM7_COSMO_Volue_cubic_ang 635.14

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -4.637

PM7_Electronigativity_ev 4.637

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 2.5670688872970393

OPENEYE_Name 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid

SMILES c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CN(C(=O)Oc4ccc(cc4)OC)CC(=O)O

Canonical_SMILES COc1ccc(cc1)OC(=O)N(Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1)CC(=O)O

InChI 1/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)/f/h32H

InChI_3D 1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)

AuxInfo 1/1/N:24,25,1,2,3,4,5,6,7,8,9,12,13,10,11,27,29,26,28,20,15,14,17,18,16,19,22,21,23,30,31,32,35,33,37,38,34,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(32,33)/F:24,25,1,2,3,4,5,6,7,8,9,12,13,10,11,27,29,26,28,20,15,14,17,18,16,19,22,21,23,30,31,35,32,33,37,38,34,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7;s10d11;s12d13;s8d9;;d19;s14;;;s20;;s15;s19;s22;s27;s19d21;s23s26s28;d22;d23;s20s21;s22;s16s23;s17s25;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s35;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;-4.1735,-1.2961,0;-4.3572,-3.0213,0;-3.174,-1.4025,0;-3.3576,-3.1277,0;-9.549,.1426,0;-7.963,.8462,0;-9.9566,1.0615,0;-8.3707,1.765,0;2.2646,1.2597,0;-4.7601,-2.1061,0;-8.5543,.0397,0;-9.3695,1.8773,0;-2.761,-2.3189,0;;-.3065,.9519,0;1.3131,.9519,0;-7.9265,-3.5108,0;-7.1544,-.9803,0;-1.2577,1.2606,0;-10.7694,2.8973,0;-5.7544,-2.0002,0;-.5889,-.8082,0;-7.3377,-2.7026,0;-1.1777,-1.6165,0;1.0014,0,0;-6.7488,-1.8944,0;-8.9209,-3.405,0;-6.5655,-.172,0;.5007,1.5426,0;-7.521,-4.4249,0;-8.1487,-.8744,0;-9.775,2.7914,0;-1.7666,-2.4247,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-4.377,-.8393,0;-4.6522,-3.425,0;-2.8807,-.9975,0;-3.1562,-3.5854,0;-9.8428,-.2619,0;-7.4659,.7926,0;-10.454,1.1129,0;-8.0751,2.1683,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-10.8224,2.4001,0;-10.7165,3.3945,0;-11.2666,2.9502,0;-5.8074,-2.4974,0;-5.7015,-1.503,0;-.1847,-1.1027,0;-.993,-.5138,0;-7.7418,-2.4082,0;-6.9336,-2.997,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-7.8155,-4.829,0;

Duplicates ChEBI188851

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188851.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188851.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188851.sdf

Formula	C₂₉H₂₈N₂O₇
MW	516.55
InChIKey	IRLWJILLXJGJTD-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.05
logP	5.3657
PSA	111.33
MR	139.84
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.38281
PM7_Total_Energy_ev	-6377.8376
PM7_Electronic_Energy_ev	-62716.6763
PM7_Dipole_Debye	2.61003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	463.21
PM7_COSMO_Volue_cubic_ang	635.14
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-4.637
PM7_Electronigativity_ev	4.637
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	2.5670688872970393
OPENEYE_Name	2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
SMILES	c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CN(C(=O)Oc4ccc(cc4)OC)CC(=O)O
Canonical_SMILES	COc1ccc(cc1)OC(=O)N(Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1)CC(=O)O
InChI	1/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)/f/h32H
InChI_3D	1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
AuxInfo	1/1/N:24,25,1,2,3,4,5,6,7,8,9,12,13,10,11,27,29,26,28,20,15,14,17,18,16,19,22,21,23,30,31,32,35,33,37,38,34,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(32,33)/F:24,25,1,2,3,4,5,6,7,8,9,12,13,10,11,27,29,26,28,20,15,14,17,18,16,19,22,21,23,30,31,35,32,33,37,38,34,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7;s10d11;s12d13;s8d9;;d19;s14;;;s20;;s15;s19;s22;s27;s19d21;s23s26s28;d22;d23;s20s21;s22;s16s23;s17s25;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s35;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;-4.1735,-1.2961,0;-4.3572,-3.0213,0;-3.174,-1.4025,0;-3.3576,-3.1277,0;-9.549,.1426,0;-7.963,.8462,0;-9.9566,1.0615,0;-8.3707,1.765,0;2.2646,1.2597,0;-4.7601,-2.1061,0;-8.5543,.0397,0;-9.3695,1.8773,0;-2.761,-2.3189,0;;-.3065,.9519,0;1.3131,.9519,0;-7.9265,-3.5108,0;-7.1544,-.9803,0;-1.2577,1.2606,0;-10.7694,2.8973,0;-5.7544,-2.0002,0;-.5889,-.8082,0;-7.3377,-2.7026,0;-1.1777,-1.6165,0;1.0014,0,0;-6.7488,-1.8944,0;-8.9209,-3.405,0;-6.5655,-.172,0;.5007,1.5426,0;-7.521,-4.4249,0;-8.1487,-.8744,0;-9.775,2.7914,0;-1.7666,-2.4247,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-4.377,-.8393,0;-4.6522,-3.425,0;-2.8807,-.9975,0;-3.1562,-3.5854,0;-9.8428,-.2619,0;-7.4659,.7926,0;-10.454,1.1129,0;-8.0751,2.1683,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-10.8224,2.4001,0;-10.7165,3.3945,0;-11.2666,2.9502,0;-5.8074,-2.4974,0;-5.7015,-1.503,0;-.1847,-1.1027,0;-.993,-.5138,0;-7.7418,-2.4082,0;-6.9336,-2.997,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-7.8155,-4.829,0;
Duplicates	ChEBI188851
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188851.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188851.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188851.sdf