CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104458_p7 (4635)

Formula C₂₂H₂₄N₂O₄

MW 380.44

InChIKey KHUBFFUIONROOT-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 2.4604

PSA 89.17

MR 107.909

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.68478

PM7_Total_Energy_ev -4577.97403

PM7_Electronic_Energy_ev -39227.91131

PM7_Dipole_Debye 12.95959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -1.171

PM7_COSMO_Area_square_ang 368.04

PM7_COSMO_Volue_cubic_ang 482.07

PM7_Electron_Affinity_ev 1.171

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -5.105

PM7_Electronigativity_ev 5.105

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 3.312280757498729

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

SMILES c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CC(C(=O)[O-])[NH2+]C

Canonical_SMILES C[NH2+][C@H](C(=O)O)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1

InChI 1/C22H24N2O4/c1-15-19(24-21(28-15)17-6-4-3-5-7-17)12-13-27-18-10-8-16(9-11-18)14-20(23-2)22(25)26/h3-11,20,23H,12-14H2,1-2H3,(H,25,26)/f/h23H

InChI_3D 1S/C22H24N2O4/c1-15-19(24-21(28-15)17-6-4-3-5-7-17)12-13-27-18-10-8-16(9-11-18)14-20(23-2)22(25)26/h3-11,20,23H,12-14H2,1-2H3,(H,25,26)/p+1/t20-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,20,21,19,14,11,10,12,13,22,15,16,24,23,25,27,28,26/E:(4,5)(6,7)(8,9)(10,11)(25,26)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s10;;s14;;s11;s13;s20;s16s19;s13d15;s18s22;d16;s14s15;s16;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;/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;2.2646,1.2597,0;-4.7601,-2.1061,0;-2.761,-2.3189,0;;-.3065,.9519,0;1.3131,.9519,0;-6.643,-.9,0;-1.2577,1.2606,0;-8.7376,-1.6827,0;-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;-5.7289,-.4945,0;.5007,1.5426,0;-7.4512,-.3111,0;-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;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-8.7905,-2.1799,0;-8.6847,-1.1855,0;-9.2348,-1.6297,0;-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;-7.6903,-1.2913,0;-7.7961,-2.2857,0;

Duplicates CHEMBL104458_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104458_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104458_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104458_p7.sdf

Formula	C₂₂H₂₄N₂O₄
MW	380.44
InChIKey	KHUBFFUIONROOT-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	2.4604
PSA	89.17
MR	107.909
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.68478
PM7_Total_Energy_ev	-4577.97403
PM7_Electronic_Energy_ev	-39227.91131
PM7_Dipole_Debye	12.95959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-1.171
PM7_COSMO_Area_square_ang	368.04
PM7_COSMO_Volue_cubic_ang	482.07
PM7_Electron_Affinity_ev	1.171
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-5.105
PM7_Electronigativity_ev	5.105
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	3.312280757498729
OPENEYE_Name	(2~{S})-2-(methylammonio)-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]propanoate
SMILES	c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CC(C(=O)[O-])[NH2+]C
Canonical_SMILES	C[NH2+][C@H](C(=O)O)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
InChI	1/C22H24N2O4/c1-15-19(24-21(28-15)17-6-4-3-5-7-17)12-13-27-18-10-8-16(9-11-18)14-20(23-2)22(25)26/h3-11,20,23H,12-14H2,1-2H3,(H,25,26)/f/h23H
InChI_3D	1S/C22H24N2O4/c1-15-19(24-21(28-15)17-6-4-3-5-7-17)12-13-27-18-10-8-16(9-11-18)14-20(23-2)22(25)26/h3-11,20,23H,12-14H2,1-2H3,(H,25,26)/p+1/t20-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,20,21,19,14,11,10,12,13,22,15,16,24,23,25,27,28,26/E:(4,5)(6,7)(8,9)(10,11)(25,26)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s10;;s14;;s11;s13;s20;s16s19;s13d15;s18s22;d16;s14s15;s16;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;/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;2.2646,1.2597,0;-4.7601,-2.1061,0;-2.761,-2.3189,0;;-.3065,.9519,0;1.3131,.9519,0;-6.643,-.9,0;-1.2577,1.2606,0;-8.7376,-1.6827,0;-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;-5.7289,-.4945,0;.5007,1.5426,0;-7.4512,-.3111,0;-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;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-8.7905,-2.1799,0;-8.6847,-1.1855,0;-9.2348,-1.6297,0;-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;-7.6903,-1.2913,0;-7.7961,-2.2857,0;
Duplicates	CHEMBL104458_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104458_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104458_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104458_p7.sdf