CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199782_s0 (2542777)

Formula C₂₂H₂₅NO₆

MW 399.44

InChIKey ZUGHLSBGGIKDNF-HPRFPMAVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.803

PSA 101.93

MR 107.109

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.92219

PM7_Total_Energy_ev -4997.994

PM7_Electronic_Energy_ev -39726.472

PM7_Dipole_Debye 2.32361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.781

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 433.97

PM7_COSMO_Volue_cubic_ang 487.17

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 9.781

PM7_Energy_Gap_ev 9.078

PM7_Global_Hardness_ev 4.539

PM7_Global_Softness_ev 0.2203128442388191

PM7_Chemical_Potential_ev -5.242

PM7_Electronigativity_ev 5.242

PM7_Back_Donation_Energy_ev -1.13475

PM7_Electrophilicity_ev 3.0269402952192115

OPENEYE_Name (2~{R})-3-[(4-benzoylphenyl)methoxy]-2-(~{tert}-butoxycarbonylamino)propanoic acid

SMILES c1ccc(cc1)C(=O)c2ccc(cc2)COCC(C(=O)O)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)N[C@@H](C(=O)O)COCc1ccc(cc1)C(=O)c1ccccc1

InChI 1/C22H25NO6/c1-22(2,3)29-21(27)23-18(20(25)26)14-28-13-15-9-11-17(12-10-15)19(24)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,25,26)/f/h23,25H

InChI_3D 1S/C22H25NO6/c1-22(2,3)29-21(27)23-18(20(25)26)14-28-13-15-9-11-17(12-10-15)19(24)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,25,26)/t18-/m1/s1

AuxInfo 1/1/N:16,17,18,1,2,3,4,5,8,9,6,7,19,20,12,10,11,21,13,14,15,22,23,24,25,27,26,29,28/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(25,26)/F:16,17,18,1,2,3,4,5,8,9,6,7,19,20,12,10,11,21,13,14,15,22,23,24,27,25,26,29,28/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10s11;;;;;;s12;;s14s20;s16s17s18;s15s21;d13;d14;d15;s14;s15s22;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;-2.6071,5.2656,0;0,3.7604,0;-6.5712,6.3996,0;-6.9372,8.7656,0;-7.8032,11.2656,0;-6.8032,10.2656,0;-8.8032,10.2656,0;-3.4731,5.7656,0;-5.2052,6.7656,0;-6.0712,7.2656,0;-7.8032,10.2656,0;-6.9372,7.7656,0;.866,4.2604,0;-7.5712,6.3996,0;-6.0712,9.2656,0;-6.0712,5.5335,0;-7.8032,9.2656,0;-4.3391,6.2656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-8.3032,11.2656,0;-7.3032,11.2656,0;-7.8032,11.7656,0;-6.8032,10.7656,0;-6.8032,9.7656,0;-6.3032,10.2656,0;-8.8032,9.7656,0;-8.8032,10.7656,0;-9.3032,10.2656,0;-3.7231,5.3326,0;-3.2231,6.1986,0;-4.9552,7.1986,0;-5.4552,6.3326,0;-5.8212,7.6986,0;-7.3702,7.5156,0;-6.3212,5.1005,0;

Duplicates CHEMBL5199782_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199782_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199782_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199782_s0.sdf

Formula	C₂₂H₂₅NO₆
MW	399.44
InChIKey	ZUGHLSBGGIKDNF-HPRFPMAVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.803
PSA	101.93
MR	107.109
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.92219
PM7_Total_Energy_ev	-4997.994
PM7_Electronic_Energy_ev	-39726.472
PM7_Dipole_Debye	2.32361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.781
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	433.97
PM7_COSMO_Volue_cubic_ang	487.17
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	9.781
PM7_Energy_Gap_ev	9.078
PM7_Global_Hardness_ev	4.539
PM7_Global_Softness_ev	0.2203128442388191
PM7_Chemical_Potential_ev	-5.242
PM7_Electronigativity_ev	5.242
PM7_Back_Donation_Energy_ev	-1.13475
PM7_Electrophilicity_ev	3.0269402952192115
OPENEYE_Name	(2~{R})-3-[(4-benzoylphenyl)methoxy]-2-(~{tert}-butoxycarbonylamino)propanoic acid
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2)COCC(C(=O)O)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)N[C@@H](C(=O)O)COCc1ccc(cc1)C(=O)c1ccccc1
InChI	1/C22H25NO6/c1-22(2,3)29-21(27)23-18(20(25)26)14-28-13-15-9-11-17(12-10-15)19(24)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,25,26)/f/h23,25H
InChI_3D	1S/C22H25NO6/c1-22(2,3)29-21(27)23-18(20(25)26)14-28-13-15-9-11-17(12-10-15)19(24)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,25,26)/t18-/m1/s1
AuxInfo	1/1/N:16,17,18,1,2,3,4,5,8,9,6,7,19,20,12,10,11,21,13,14,15,22,23,24,25,27,26,29,28/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(25,26)/F:16,17,18,1,2,3,4,5,8,9,6,7,19,20,12,10,11,21,13,14,15,22,23,24,27,25,26,29,28/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10s11;;;;;;s12;;s14s20;s16s17s18;s15s21;d13;d14;d15;s14;s15s22;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;-2.6071,5.2656,0;0,3.7604,0;-6.5712,6.3996,0;-6.9372,8.7656,0;-7.8032,11.2656,0;-6.8032,10.2656,0;-8.8032,10.2656,0;-3.4731,5.7656,0;-5.2052,6.7656,0;-6.0712,7.2656,0;-7.8032,10.2656,0;-6.9372,7.7656,0;.866,4.2604,0;-7.5712,6.3996,0;-6.0712,9.2656,0;-6.0712,5.5335,0;-7.8032,9.2656,0;-4.3391,6.2656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-8.3032,11.2656,0;-7.3032,11.2656,0;-7.8032,11.7656,0;-6.8032,10.7656,0;-6.8032,9.7656,0;-6.3032,10.2656,0;-8.8032,9.7656,0;-8.8032,10.7656,0;-9.3032,10.2656,0;-3.7231,5.3326,0;-3.2231,6.1986,0;-4.9552,7.1986,0;-5.4552,6.3326,0;-5.8212,7.6986,0;-7.3702,7.5156,0;-6.3212,5.1005,0;
Duplicates	CHEMBL5199782_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199782_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199782_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199782_s0.sdf