CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102063_s0 (2228)

Formula C₂₂H₂₄N₂O₄

MW 380.44

InChIKey SMQWVASILUKVIT-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.952

PSA 95.5

MR 107.67

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.78383

PM7_Total_Energy_ev -4580.41981

PM7_Electronic_Energy_ev -36039.92127

PM7_Dipole_Debye 4.43907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.768

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 419.05

PM7_COSMO_Volue_cubic_ang 472.96

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 9.768

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -5.472

PM7_Electronigativity_ev 5.472

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 3.4849608938547485

OPENEYE_Name (~{E})-3-[4-[[(1~{S})-2-(~{tert}-butylamino)-2-oxo-1-phenyl-ethyl]carbamoyl]phenyl]prop-2-enoic acid

SMILES c1ccc(cc1)C(C(=O)NC(C)(C)C)NC(=O)c2ccc(cc2)C=CC(=O)O

Canonical_SMILES O=C(c1ccc(cc1)/C=C/C(=O)O)N[C@@H](c1ccccc1)C(=O)NC(C)(C)C

InChI 1/C22H24N2O4/c1-22(2,3)24-21(28)19(16-7-5-4-6-8-16)23-20(27)17-12-9-15(10-13-17)11-14-18(25)26/h4-14,19H,1-3H3,(H,23,27)(H,24,28)(H,25,26)/f/h23-25H

InChI_3D 1S/C22H24N2O4/c1-22(2,3)24-21(28)19(16-7-5-4-6-8-16)23-20(27)17-12-9-15(10-13-17)11-14-18(25)26/h4-14,19H,1-3H3,(H,23,27)(H,24,28)(H,25,26)/b14-11+/t19-/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,8,9,4,5,13,6,7,14,10,12,11,16,21,15,17,22,23,24,26,28,25,27/E:(1,2,3)(5,6)(7,8)(9,10)(12,13)(25,26)/F:18,19,20,1,2,3,8,9,4,5,13,6,7,14,10,12,11,16,21,15,17,22,23,24,28,26,25,27/E:(1,2,3)(5,6)(7,8)(9,10)(12,13)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;w13;s11;s14;;;;;s12s17;s18s19s20;s15s21;s17s22;d15;d16;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s23;s24;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;.0015,7.7733,0;-1.7335,7.7733,0;.0015,6.7681,0;-1.7335,6.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,8.2708,0;-.866,6.2604,0;0,2.0104,0;-.866,9.2708,0;-1.7321,9.7708,0;-.866,5.2604,0;-1.7321,10.7708,0;1,3.7604,0;3.5,4.6264,0;2.5,5.6264,0;2.5,3.6264,0;0,3.7604,0;2.5,4.6264,0;0,4.7604,0;1.5,4.6264,0;-1.7321,4.7604,0;-.866,11.2708,0;1.5,2.8944,0;-2.5981,11.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,8.0239,0;-2.1662,8.0239,0;.4352,6.5194,0;-2.1673,6.5194,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,9.5208,0;-2.1651,9.5208,0;3.5,4.1264,0;3.5,5.1264,0;4,4.6264,0;3,5.6264,0;2,5.6264,0;2.5,6.1264,0;2,3.6264,0;3,3.6264,0;2.5,3.1264,0;-.5,3.7604,0;.433,5.0104,0;1.25,5.0594,0;-2.5981,11.7708,0;

Duplicates CHEMBL102063_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102063_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102063_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102063_s0.sdf

Formula	C₂₂H₂₄N₂O₄
MW	380.44
InChIKey	SMQWVASILUKVIT-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.952
PSA	95.5
MR	107.67
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.78383
PM7_Total_Energy_ev	-4580.41981
PM7_Electronic_Energy_ev	-36039.92127
PM7_Dipole_Debye	4.43907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.768
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	419.05
PM7_COSMO_Volue_cubic_ang	472.96
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	9.768
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-5.472
PM7_Electronigativity_ev	5.472
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	3.4849608938547485
OPENEYE_Name	(~{E})-3-[4-[[(1~{S})-2-(~{tert}-butylamino)-2-oxo-1-phenyl-ethyl]carbamoyl]phenyl]prop-2-enoic acid
SMILES	c1ccc(cc1)C(C(=O)NC(C)(C)C)NC(=O)c2ccc(cc2)C=CC(=O)O
Canonical_SMILES	O=C(c1ccc(cc1)/C=C/C(=O)O)N[C@@H](c1ccccc1)C(=O)NC(C)(C)C
InChI	1/C22H24N2O4/c1-22(2,3)24-21(28)19(16-7-5-4-6-8-16)23-20(27)17-12-9-15(10-13-17)11-14-18(25)26/h4-14,19H,1-3H3,(H,23,27)(H,24,28)(H,25,26)/f/h23-25H
InChI_3D	1S/C22H24N2O4/c1-22(2,3)24-21(28)19(16-7-5-4-6-8-16)23-20(27)17-12-9-15(10-13-17)11-14-18(25)26/h4-14,19H,1-3H3,(H,23,27)(H,24,28)(H,25,26)/b14-11+/t19-/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,8,9,4,5,13,6,7,14,10,12,11,16,21,15,17,22,23,24,26,28,25,27/E:(1,2,3)(5,6)(7,8)(9,10)(12,13)(25,26)/F:18,19,20,1,2,3,8,9,4,5,13,6,7,14,10,12,11,16,21,15,17,22,23,24,28,26,25,27/E:(1,2,3)(5,6)(7,8)(9,10)(12,13)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;w13;s11;s14;;;;;s12s17;s18s19s20;s15s21;s17s22;d15;d16;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s23;s24;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;.0015,7.7733,0;-1.7335,7.7733,0;.0015,6.7681,0;-1.7335,6.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,8.2708,0;-.866,6.2604,0;0,2.0104,0;-.866,9.2708,0;-1.7321,9.7708,0;-.866,5.2604,0;-1.7321,10.7708,0;1,3.7604,0;3.5,4.6264,0;2.5,5.6264,0;2.5,3.6264,0;0,3.7604,0;2.5,4.6264,0;0,4.7604,0;1.5,4.6264,0;-1.7321,4.7604,0;-.866,11.2708,0;1.5,2.8944,0;-2.5981,11.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,8.0239,0;-2.1662,8.0239,0;.4352,6.5194,0;-2.1673,6.5194,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,9.5208,0;-2.1651,9.5208,0;3.5,4.1264,0;3.5,5.1264,0;4,4.6264,0;3,5.6264,0;2,5.6264,0;2.5,6.1264,0;2,3.6264,0;3,3.6264,0;2.5,3.1264,0;-.5,3.7604,0;.433,5.0104,0;1.25,5.0594,0;-2.5981,11.7708,0;
Duplicates	CHEMBL102063_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102063_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102063_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102063_s0.sdf