CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104246_p0 (4401)

Formula C₂₅H₂₈N₂O₅

MW 436.51

InChIKey VUGWDUAFDNEHMZ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP 3.5373

PSA 85.03

MR 124.053

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.17151

PM7_Total_Energy_ev -5296.0771

PM7_Electronic_Energy_ev -44443.45818

PM7_Dipole_Debye 4.74535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 464.21

PM7_COSMO_Volue_cubic_ang 527.43

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -4.7115

PM7_Electronigativity_ev 4.7115

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 2.66006378070701

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

SMILES c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CC(C(=O)O)N4CCOCC4

Canonical_SMILES OC(=O)[C@@H](N1CCOCC1)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1

InChI 1/C25H28N2O5/c1-18-22(26-24(32-18)20-5-3-2-4-6-20)11-14-31-21-9-7-19(8-10-21)17-23(25(28)29)27-12-15-30-16-13-27/h2-10,23H,11-17H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C25H28N2O5/c1-18-22(26-24(32-18)20-5-3-2-4-6-20)11-14-31-21-9-7-19(8-10-21)17-23(25(28)29)27-12-15-30-16-13-27/h2-10,23H,11-17H2,1H3,(H,28,29)/t23-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,9,23,17,18,24,19,20,22,14,11,10,12,13,25,15,16,26,27,28,31,30,32,29/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(28,29)/F:21,1,2,3,4,5,6,7,8,9,23,17,18,24,19,20,22,14,11,10,12,13,25,15,16,26,27,31,28,30,32,29/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s10;;;;s17;s18;s14;s11;s13;s23;s16s22;s13d15;s17s18s25;d16;s14s15;s19s20;s16;s12s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s31;/rC:-9.598,2.6606,0;-9.4964,1.6657,0;-8.7907,3.2507,0;-8.5781,1.2568,0;-7.8724,2.8418,0;-1.63,-1.38,0;-1.63,-3.115,0;-2.6352,-1.38,0;-2.6352,-3.115,0;-7.7614,1.8428,0;-1.1325,-2.2475,0;-3.1429,-2.2475,0;-5.6429,.3506,0;-5.2374,1.2647,0;-6.8479,1.4361,0;.8675,-3.2475,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-4.2589,1.4709,0;-.1325,-2.2475,0;-5.1429,-.5155,0;-4.6429,-1.3815,0;.8675,-2.2475,0;-6.6387,.4566,0;.8675,-.4975,0;.0015,-3.7475,0;-5.9775,1.9375,0;.8675,1.5129,0;1.7335,-3.7475,0;-4.1429,-2.2475,0;-10.0548,2.8639,0;-9.9013,1.3724,0;-8.8437,3.7479,0;-8.5273,.7594,0;-7.4687,3.1369,0;-1.3794,-.9474,0;-1.3794,-3.5477,0;-2.8839,-.9463,0;-2.8839,-3.5488,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-4.1557,.9817,0;-4.362,1.9602,0;-3.7696,1.574,0;-.1325,-1.7475,0;-.1325,-2.7475,0;-5.5759,-.7655,0;-4.7099,-.2655,0;-5.0759,-1.6315,0;-4.2099,-1.1315,0;1.3675,-2.2475,0;1.7335,-4.2475,0;

Duplicates CHEMBL104246_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104246_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104246_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104246_p0.sdf

Formula	C₂₅H₂₈N₂O₅
MW	436.51
InChIKey	VUGWDUAFDNEHMZ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	3.5373
PSA	85.03
MR	124.053
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.17151
PM7_Total_Energy_ev	-5296.0771
PM7_Electronic_Energy_ev	-44443.45818
PM7_Dipole_Debye	4.74535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	464.21
PM7_COSMO_Volue_cubic_ang	527.43
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-4.7115
PM7_Electronigativity_ev	4.7115
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	2.66006378070701
OPENEYE_Name	(2~{S})-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]-2-morpholino-propanoic acid
SMILES	c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CC(C(=O)O)N4CCOCC4
Canonical_SMILES	OC(=O)[C@@H](N1CCOCC1)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
InChI	1/C25H28N2O5/c1-18-22(26-24(32-18)20-5-3-2-4-6-20)11-14-31-21-9-7-19(8-10-21)17-23(25(28)29)27-12-15-30-16-13-27/h2-10,23H,11-17H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C25H28N2O5/c1-18-22(26-24(32-18)20-5-3-2-4-6-20)11-14-31-21-9-7-19(8-10-21)17-23(25(28)29)27-12-15-30-16-13-27/h2-10,23H,11-17H2,1H3,(H,28,29)/t23-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,9,23,17,18,24,19,20,22,14,11,10,12,13,25,15,16,26,27,28,31,30,32,29/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(28,29)/F:21,1,2,3,4,5,6,7,8,9,23,17,18,24,19,20,22,14,11,10,12,13,25,15,16,26,27,31,28,30,32,29/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s10;;;;s17;s18;s14;s11;s13;s23;s16s22;s13d15;s17s18s25;d16;s14s15;s19s20;s16;s12s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s31;/rC:-9.598,2.6606,0;-9.4964,1.6657,0;-8.7907,3.2507,0;-8.5781,1.2568,0;-7.8724,2.8418,0;-1.63,-1.38,0;-1.63,-3.115,0;-2.6352,-1.38,0;-2.6352,-3.115,0;-7.7614,1.8428,0;-1.1325,-2.2475,0;-3.1429,-2.2475,0;-5.6429,.3506,0;-5.2374,1.2647,0;-6.8479,1.4361,0;.8675,-3.2475,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-4.2589,1.4709,0;-.1325,-2.2475,0;-5.1429,-.5155,0;-4.6429,-1.3815,0;.8675,-2.2475,0;-6.6387,.4566,0;.8675,-.4975,0;.0015,-3.7475,0;-5.9775,1.9375,0;.8675,1.5129,0;1.7335,-3.7475,0;-4.1429,-2.2475,0;-10.0548,2.8639,0;-9.9013,1.3724,0;-8.8437,3.7479,0;-8.5273,.7594,0;-7.4687,3.1369,0;-1.3794,-.9474,0;-1.3794,-3.5477,0;-2.8839,-.9463,0;-2.8839,-3.5488,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-4.1557,.9817,0;-4.362,1.9602,0;-3.7696,1.574,0;-.1325,-1.7475,0;-.1325,-2.7475,0;-5.5759,-.7655,0;-4.7099,-.2655,0;-5.0759,-1.6315,0;-4.2099,-1.1315,0;1.3675,-2.2475,0;1.7335,-4.2475,0;
Duplicates	CHEMBL104246_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104246_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104246_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104246_p0.sdf