CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12511_p0 (10275)

Formula C₂₈H₂₆N₂O₅

MW 470.52

InChIKey ULVDFHLHKNJICZ-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.8

logP 6.0147

PSA 94.15

MR 133.107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.78127

PM7_Total_Energy_ev -5636.31595

PM7_Electronic_Energy_ev -46471.8219

PM7_Dipole_Debye 2.90878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 509.37

PM7_COSMO_Volue_cubic_ang 565.29

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 2.79419776119403

OPENEYE_Name (4~{E})-4-[[4-[(5-methyl-2-phenyl-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenyl-butanoic acid

SMILES c1ccc(cc1)c2nc(c(o2)C)COc3ccc(cc3)CON=C(c4ccccc4)CCC(=O)O

Canonical_SMILES OC(=O)CC/C(=NOCc1ccc(cc1)OCc1nc(oc1C)c1ccccc1)/c1ccccc1

InChI 1/C28H26N2O5/c1-20-26(29-28(35-20)23-10-6-3-7-11-23)19-33-24-14-12-21(13-15-24)18-34-30-25(16-17-27(31)32)22-8-4-2-5-9-22/h2-15H,16-19H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C28H26N2O5/c1-20-26(29-28(35-20)23-10-6-3-7-11-23)19-33-24-14-12-21(13-15-24)18-34-30-25(16-17-27(31)32)22-8-4-2-5-9-22/h2-15H,16-19H2,1H3,(H,31,32)/b30-25+

AuxInfo 1/1/N:24,2,1,5,6,3,4,9,10,7,8,11,12,13,14,27,28,25,26,20,17,16,15,18,22,19,23,21,29,30,31,33,34,35,32/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(31,32)/F:24,2,1,5,6,3,4,9,10,7,8,11,12,13,14,27,28,25,26,20,17,16,15,18,22,19,23,21,29,30,33,31,34,35,32/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;d19;s15;s16;;s20;s17;s19;s22;s23s27;s19d21;w22;d23;s20s21;s23;s18s26;s25s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:4.1774,1.8784,0;-9.5159,-4.2216,0;3.971,.8999,0;3.4371,2.5507,0;-9.9241,-3.3087,0;-8.5218,-4.3304,0;3.0146,.5905,0;2.4806,2.2413,0;-9.3322,-2.4963,0;-7.9299,-3.5179,0;-3.5847,-.4879,0;-3.7683,-2.2131,0;-2.5851,-.5943,0;-2.7688,-2.3195,0;2.2646,1.2597,0;-8.3321,-2.5968,0;-4.1712,-1.2978,0;-2.1721,-1.5106,0;;-.3065,.9519,0;1.3131,.9519,0;-7.7432,-1.7885,0;-8.9598,.9537,0;-1.2577,1.2606,0;-5.1656,-1.192,0;-.5889,-.8082,0;-8.1487,-.8744,0;-8.5543,.0397,0;1.0014,0,0;-6.7488,-1.8944,0;-8.3709,1.762,0;.5007,1.5426,0;-9.9542,1.0596,0;-1.1777,-1.6165,0;-6.16,-1.0861,0;4.6531,2.0322,0;-9.8103,-4.6258,0;4.3426,.5653,0;3.5424,3.0394,0;-10.4214,-3.2565,0;-8.3197,-4.7877,0;2.9114,.1013,0;2.1105,2.5775,0;-9.5363,-2.0398,0;-7.4329,-3.5723,0;-3.7881,-.0311,0;-4.0633,-2.6168,0;-2.2919,-.1893,0;-2.5674,-2.7772,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-5.2185,-1.6892,0;-5.1127,-.6948,0;-.1847,-1.1027,0;-.993,-.5138,0;-8.6058,-1.0772,0;-7.6917,-.6717,0;-8.0972,.2424,0;-9.0113,-.1631,0;-10.1569,1.5166,0;

Duplicates DB12511_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12511_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12511_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12511_p0.sdf

Formula	C₂₈H₂₆N₂O₅
MW	470.52
InChIKey	ULVDFHLHKNJICZ-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.8
logP	6.0147
PSA	94.15
MR	133.107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.78127
PM7_Total_Energy_ev	-5636.31595
PM7_Electronic_Energy_ev	-46471.8219
PM7_Dipole_Debye	2.90878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	509.37
PM7_COSMO_Volue_cubic_ang	565.29
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	2.79419776119403
OPENEYE_Name	(4~{E})-4-[[4-[(5-methyl-2-phenyl-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenyl-butanoic acid
SMILES	c1ccc(cc1)c2nc(c(o2)C)COc3ccc(cc3)CON=C(c4ccccc4)CCC(=O)O
Canonical_SMILES	OC(=O)CC/C(=NOCc1ccc(cc1)OCc1nc(oc1C)c1ccccc1)/c1ccccc1
InChI	1/C28H26N2O5/c1-20-26(29-28(35-20)23-10-6-3-7-11-23)19-33-24-14-12-21(13-15-24)18-34-30-25(16-17-27(31)32)22-8-4-2-5-9-22/h2-15H,16-19H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C28H26N2O5/c1-20-26(29-28(35-20)23-10-6-3-7-11-23)19-33-24-14-12-21(13-15-24)18-34-30-25(16-17-27(31)32)22-8-4-2-5-9-22/h2-15H,16-19H2,1H3,(H,31,32)/b30-25+
AuxInfo	1/1/N:24,2,1,5,6,3,4,9,10,7,8,11,12,13,14,27,28,25,26,20,17,16,15,18,22,19,23,21,29,30,31,33,34,35,32/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(31,32)/F:24,2,1,5,6,3,4,9,10,7,8,11,12,13,14,27,28,25,26,20,17,16,15,18,22,19,23,21,29,30,33,31,34,35,32/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;d19;s15;s16;;s20;s17;s19;s22;s23s27;s19d21;w22;d23;s20s21;s23;s18s26;s25s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:4.1774,1.8784,0;-9.5159,-4.2216,0;3.971,.8999,0;3.4371,2.5507,0;-9.9241,-3.3087,0;-8.5218,-4.3304,0;3.0146,.5905,0;2.4806,2.2413,0;-9.3322,-2.4963,0;-7.9299,-3.5179,0;-3.5847,-.4879,0;-3.7683,-2.2131,0;-2.5851,-.5943,0;-2.7688,-2.3195,0;2.2646,1.2597,0;-8.3321,-2.5968,0;-4.1712,-1.2978,0;-2.1721,-1.5106,0;;-.3065,.9519,0;1.3131,.9519,0;-7.7432,-1.7885,0;-8.9598,.9537,0;-1.2577,1.2606,0;-5.1656,-1.192,0;-.5889,-.8082,0;-8.1487,-.8744,0;-8.5543,.0397,0;1.0014,0,0;-6.7488,-1.8944,0;-8.3709,1.762,0;.5007,1.5426,0;-9.9542,1.0596,0;-1.1777,-1.6165,0;-6.16,-1.0861,0;4.6531,2.0322,0;-9.8103,-4.6258,0;4.3426,.5653,0;3.5424,3.0394,0;-10.4214,-3.2565,0;-8.3197,-4.7877,0;2.9114,.1013,0;2.1105,2.5775,0;-9.5363,-2.0398,0;-7.4329,-3.5723,0;-3.7881,-.0311,0;-4.0633,-2.6168,0;-2.2919,-.1893,0;-2.5674,-2.7772,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-5.2185,-1.6892,0;-5.1127,-.6948,0;-.1847,-1.1027,0;-.993,-.5138,0;-8.6058,-1.0772,0;-7.6917,-.6717,0;-8.0972,.2424,0;-9.0113,-.1631,0;-10.1569,1.5166,0;
Duplicates	DB12511_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12511_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12511_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12511_p0.sdf