CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196824_p0 (2539660)

Formula C₂₁H₂₆N₄O₄

MW 398.46

InChIKey LOMBFONOWDRHJW-GQYRCTTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP 2.1619

PSA 147.54

MR 107.992

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.58787

PM7_Total_Energy_ev -4857.57387

PM7_Electronic_Energy_ev -42543.12255

PM7_Dipole_Debye 5.66562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -0.083

PM7_COSMO_Area_square_ang 383.93

PM7_COSMO_Volue_cubic_ang 508.49

PM7_Electron_Affinity_ev 0.083

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 9.131

PM7_Global_Hardness_ev 4.5655

PM7_Global_Softness_ev 0.21903405979629834

PM7_Chemical_Potential_ev -4.6485

PM7_Electronigativity_ev 4.6485

PM7_Back_Donation_Energy_ev -1.141375

PM7_Electrophilicity_ev 2.3665044628189684

OPENEYE_Name (2~{S})-2-amino-~{N}-[(1~{R})-2-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-3-(4-hydroxyphenyl)propanamide

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(C)NC(=O)C(Cc2ccc(cc2)O)N

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)C)N

InChI 1/C21H26N4O4/c1-13(24-21(29)17(22)11-15-7-9-16(26)10-8-15)20(28)25-18(19(23)27)12-14-5-3-2-4-6-14/h2-10,13,17-18,26H,11-12,22H2,1H3,(H2,23,27)(H,24,29)(H,25,28)/f/h24-25H,23H2

InChI_3D 1S/C21H26N4O4/c1-13(24-21(29)17(22)11-15-7-9-16(26)10-8-15)20(28)25-18(19(23)27)12-14-5-3-2-4-6-14/h2-10,13,17-18,26H,11-12,22H2,1H3,(H2,23,27)(H,24,29)(H,25,28)/t13-,17+,18+/m1/s1

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,9,18,17,20,10,11,12,21,19,13,14,15,23,22,25,24,29,26,27,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s10;s11;s13s17;s14s16;s15s18;s13;s21;s14s19;s15s20;d13;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s23;s24;s25;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.2335,9.8739,0;-2.4985,9.8739,0;-4.2335,10.8791,0;-2.4985,10.8791,0;0,2.0104,0;-3.366,9.3764,0;-3.366,11.3868,0;1,4.0104,0;-1.5,4.8764,0;-3.366,6.3764,0;-3.5,4.8764,0;0,3.0104,0;-3.366,8.3764,0;0,4.0104,0;-2.5,4.8764,0;-3.366,7.3764,0;1.5,4.8764,0;-4.366,7.3764,0;-1,4.0104,0;-2.5,5.8764,0;1.5,3.1444,0;-1,5.7425,0;-4.2321,5.8764,0;-3.366,12.3868,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.6662,9.6233,0;-2.0659,9.6233,0;-4.6673,11.1278,0;-2.0648,11.1278,0;-3.5,5.3764,0;-3.5,4.3764,0;-4,4.8764,0;-.5,3.0104,0;.5,3.0104,0;-2.866,8.3764,0;-3.866,8.3764,0;0,4.5104,0;-2.5,4.3764,0;-2.866,7.3764,0;1.25,5.3094,0;2,4.8764,0;-4.616,7.8094,0;-4.616,6.9434,0;-1.25,3.5774,0;-2.067,6.1264,0;-3.799,12.6368,0;

Duplicates CHEMBL5196824_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196824_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196824_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196824_p0.sdf

Formula	C₂₁H₂₆N₄O₄
MW	398.46
InChIKey	LOMBFONOWDRHJW-GQYRCTTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	2.1619
PSA	147.54
MR	107.992
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.58787
PM7_Total_Energy_ev	-4857.57387
PM7_Electronic_Energy_ev	-42543.12255
PM7_Dipole_Debye	5.66562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-0.083
PM7_COSMO_Area_square_ang	383.93
PM7_COSMO_Volue_cubic_ang	508.49
PM7_Electron_Affinity_ev	0.083
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	9.131
PM7_Global_Hardness_ev	4.5655
PM7_Global_Softness_ev	0.21903405979629834
PM7_Chemical_Potential_ev	-4.6485
PM7_Electronigativity_ev	4.6485
PM7_Back_Donation_Energy_ev	-1.141375
PM7_Electrophilicity_ev	2.3665044628189684
OPENEYE_Name	(2~{S})-2-amino-~{N}-[(1~{R})-2-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-3-(4-hydroxyphenyl)propanamide
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(C)NC(=O)C(Cc2ccc(cc2)O)N
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)C)N
InChI	1/C21H26N4O4/c1-13(24-21(29)17(22)11-15-7-9-16(26)10-8-15)20(28)25-18(19(23)27)12-14-5-3-2-4-6-14/h2-10,13,17-18,26H,11-12,22H2,1H3,(H2,23,27)(H,24,29)(H,25,28)/f/h24-25H,23H2
InChI_3D	1S/C21H26N4O4/c1-13(24-21(29)17(22)11-15-7-9-16(26)10-8-15)20(28)25-18(19(23)27)12-14-5-3-2-4-6-14/h2-10,13,17-18,26H,11-12,22H2,1H3,(H2,23,27)(H,24,29)(H,25,28)/t13-,17+,18+/m1/s1
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,9,18,17,20,10,11,12,21,19,13,14,15,23,22,25,24,29,26,27,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s10;s11;s13s17;s14s16;s15s18;s13;s21;s14s19;s15s20;d13;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s23;s24;s25;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.2335,9.8739,0;-2.4985,9.8739,0;-4.2335,10.8791,0;-2.4985,10.8791,0;0,2.0104,0;-3.366,9.3764,0;-3.366,11.3868,0;1,4.0104,0;-1.5,4.8764,0;-3.366,6.3764,0;-3.5,4.8764,0;0,3.0104,0;-3.366,8.3764,0;0,4.0104,0;-2.5,4.8764,0;-3.366,7.3764,0;1.5,4.8764,0;-4.366,7.3764,0;-1,4.0104,0;-2.5,5.8764,0;1.5,3.1444,0;-1,5.7425,0;-4.2321,5.8764,0;-3.366,12.3868,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.6662,9.6233,0;-2.0659,9.6233,0;-4.6673,11.1278,0;-2.0648,11.1278,0;-3.5,5.3764,0;-3.5,4.3764,0;-4,4.8764,0;-.5,3.0104,0;.5,3.0104,0;-2.866,8.3764,0;-3.866,8.3764,0;0,4.5104,0;-2.5,4.3764,0;-2.866,7.3764,0;1.25,5.3094,0;2,4.8764,0;-4.616,7.8094,0;-4.616,6.9434,0;-1.25,3.5774,0;-2.067,6.1264,0;-3.799,12.6368,0;
Duplicates	CHEMBL5196824_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196824_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196824_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196824_p0.sdf