CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104246_p7 (4402)

Formula C₂₅H₂₈N₂O₅

MW 436.51

InChIKey VUGWDUAFDNEHMZ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

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 0.59

logP 3.7515

PSA 86.23

MR 125.016

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.49176

PM7_Total_Energy_ev -5295.02944

PM7_Electronic_Energy_ev -46691.40989

PM7_Dipole_Debye 11.09878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 438.49

PM7_COSMO_Volue_cubic_ang 533.4

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.435

PM7_Electronigativity_ev 4.435

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 2.434912725922258

OPENEYE_Name (2~{S})-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]-2-morpholin-4-ium-4-yl-propanoate

SMILES c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CC(C(=O)[O-])[NH+]4CCOCC4

Canonical_SMILES OC(=O)[C@@H]([NH+]1CCOCC1)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/h27H

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)/p+1/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:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:4.6904,-13.7184,0;5.3878,-13.0018,0;3.7196,-13.4784,0;5.1117,-12.0352,0;3.4435,-12.5119,0;2.9295,-4.3109,0;4.2597,-3.1969,0;3.5749,-5.0815,0;4.9051,-3.9676,0;4.1381,-11.7854,0;3.2752,-3.3725,0;4.5659,-4.9138,0;3.922,-9.2031,0;2.9608,-9.4791,0;3.8634,-10.8238,0;1.2244,-2.4812,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.1745,-8.8613,0;2.6331,-2.6058,0;4.5221,-7.5592,0;4.8651,-6.6198,0;1.9911,-1.8392,0;4.4801,-10.0346,0;.8675,-.4975,0;1.3971,-3.4662,0;2.9202,-10.4785,0;.8675,1.5129,0;.2851,-2.1383,0;5.208,-5.6805,0;4.8277,-14.1992,0;5.8727,-13.1239,0;3.3724,-13.8382,0;5.4604,-11.6769,0;2.9581,-12.3919,0;2.4369,-4.3965,0;4.4305,-2.727,0;3.402,-5.5507,0;5.3973,-3.8798,0;-.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;2.4833,-8.4681,0;1.8656,-9.2545,0;1.7813,-8.5524,0;3.0165,-2.2848,0;2.2498,-2.9269,0;4.0525,-7.3877,0;4.9918,-7.7307,0;5.3347,-6.7913,0;4.3954,-6.4484,0;2.3744,-1.5181,0;.5465,-.8808,0;

Duplicates CHEMBL104246_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104246_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104246_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104246_p7.sdf

Formula	C₂₅H₂₈N₂O₅
MW	436.51
InChIKey	VUGWDUAFDNEHMZ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
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	0.59
logP	3.7515
PSA	86.23
MR	125.016
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.49176
PM7_Total_Energy_ev	-5295.02944
PM7_Electronic_Energy_ev	-46691.40989
PM7_Dipole_Debye	11.09878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	438.49
PM7_COSMO_Volue_cubic_ang	533.4
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.435
PM7_Electronigativity_ev	4.435
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	2.434912725922258
OPENEYE_Name	(2~{S})-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]-2-morpholin-4-ium-4-yl-propanoate
SMILES	c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CC(C(=O)[O-])[NH+]4CCOCC4
Canonical_SMILES	OC(=O)[C@@H]([NH+]1CCOCC1)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/h27H
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)/p+1/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:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:4.6904,-13.7184,0;5.3878,-13.0018,0;3.7196,-13.4784,0;5.1117,-12.0352,0;3.4435,-12.5119,0;2.9295,-4.3109,0;4.2597,-3.1969,0;3.5749,-5.0815,0;4.9051,-3.9676,0;4.1381,-11.7854,0;3.2752,-3.3725,0;4.5659,-4.9138,0;3.922,-9.2031,0;2.9608,-9.4791,0;3.8634,-10.8238,0;1.2244,-2.4812,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.1745,-8.8613,0;2.6331,-2.6058,0;4.5221,-7.5592,0;4.8651,-6.6198,0;1.9911,-1.8392,0;4.4801,-10.0346,0;.8675,-.4975,0;1.3971,-3.4662,0;2.9202,-10.4785,0;.8675,1.5129,0;.2851,-2.1383,0;5.208,-5.6805,0;4.8277,-14.1992,0;5.8727,-13.1239,0;3.3724,-13.8382,0;5.4604,-11.6769,0;2.9581,-12.3919,0;2.4369,-4.3965,0;4.4305,-2.727,0;3.402,-5.5507,0;5.3973,-3.8798,0;-.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;2.4833,-8.4681,0;1.8656,-9.2545,0;1.7813,-8.5524,0;3.0165,-2.2848,0;2.2498,-2.9269,0;4.0525,-7.3877,0;4.9918,-7.7307,0;5.3347,-6.7913,0;4.3954,-6.4484,0;2.3744,-1.5181,0;.5465,-.8808,0;
Duplicates	CHEMBL104246_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104246_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104246_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104246_p7.sdf