CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108438_p0 (9026)

Formula C₁₈H₂₁N₃O₂

MW 311.38

InChIKey XXPXQEQOAZMUDD-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 2.5607

PSA 98.21

MR 88.5465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.62586

PM7_Total_Energy_ev -3644.10522

PM7_Electronic_Energy_ev -28768.49055

PM7_Dipole_Debye 3.22531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.57

PM7_LUMO_Energy_ev 0.135

PM7_COSMO_Area_square_ang 325.25

PM7_COSMO_Volue_cubic_ang 406.6

PM7_Electron_Affinity_ev -0.135

PM7_Ionization_Energy_ev 9.57

PM7_Energy_Gap_ev 9.705

PM7_Global_Hardness_ev 4.8525

PM7_Global_Softness_ev 0.20607934054611024

PM7_Chemical_Potential_ev -4.7175

PM7_Electronigativity_ev 4.7175

PM7_Back_Donation_Energy_ev -1.213125

PM7_Electrophilicity_ev 2.2931278979907264

OPENEYE_Name (2~{S})-2-amino-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-3-phenyl-propanamide

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(Cc2ccccc2)N

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

InChI 1/C18H21N3O2/c19-15(11-13-7-3-1-4-8-13)18(23)21-16(17(20)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H2,20,22)(H,21,23)/f/h21H,20H2

InChI_3D 1S/C18H21N3O2/c19-15(11-13-7-3-1-4-8-13)18(23)21-16(17(20)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H2,20,22)(H,21,23)/t15-,16-/m0/s1

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,16,15,12,11,18,17,13,14,20,19,21,22,23/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13s15;s14s16;s13;s18;s14s17;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;/rC:;.866,10.5208,0;-.8675,.4975,0;.8675,.4975,0;-.0015,10.0233,0;1.7335,10.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,9.0181,0;1.7335,9.0181,0;0,2.0104,0;.866,8.5104,0;-1,4.0104,0;.866,5.5104,0;0,3.0104,0;.866,7.5104,0;0,4.0104,0;.866,6.5104,0;-1.5,4.8764,0;1.866,6.5104,0;0,5.0104,0;-1.5,3.1444,0;1.732,5.0104,0;0,-.5,0;.866,11.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,10.2739,0;2.1662,10.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,8.7694,0;2.1673,8.7694,0;.5,3.0104,0;-.5,3.0104,0;.366,7.5104,0;1.366,7.5104,0;.5,4.0104,0;.366,6.5104,0;-1.25,5.3094,0;-2,4.8764,0;2.116,6.0774,0;2.116,6.9434,0;-.433,5.2604,0;

Duplicates CHEMBL108438_p0;CHEMBL590275_p0;CHEMBL590276_p0;CHEMBL592133_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108438_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108438_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108438_p0.sdf

Formula	C₁₈H₂₁N₃O₂
MW	311.38
InChIKey	XXPXQEQOAZMUDD-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	2.5607
PSA	98.21
MR	88.5465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.62586
PM7_Total_Energy_ev	-3644.10522
PM7_Electronic_Energy_ev	-28768.49055
PM7_Dipole_Debye	3.22531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.57
PM7_LUMO_Energy_ev	0.135
PM7_COSMO_Area_square_ang	325.25
PM7_COSMO_Volue_cubic_ang	406.6
PM7_Electron_Affinity_ev	-0.135
PM7_Ionization_Energy_ev	9.57
PM7_Energy_Gap_ev	9.705
PM7_Global_Hardness_ev	4.8525
PM7_Global_Softness_ev	0.20607934054611024
PM7_Chemical_Potential_ev	-4.7175
PM7_Electronigativity_ev	4.7175
PM7_Back_Donation_Energy_ev	-1.213125
PM7_Electrophilicity_ev	2.2931278979907264
OPENEYE_Name	(2~{S})-2-amino-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-3-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(Cc2ccccc2)N
Canonical_SMILES	N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)Cc1ccccc1
InChI	1/C18H21N3O2/c19-15(11-13-7-3-1-4-8-13)18(23)21-16(17(20)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H2,20,22)(H,21,23)/f/h21H,20H2
InChI_3D	1S/C18H21N3O2/c19-15(11-13-7-3-1-4-8-13)18(23)21-16(17(20)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H2,20,22)(H,21,23)/t15-,16-/m0/s1
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,16,15,12,11,18,17,13,14,20,19,21,22,23/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13s15;s14s16;s13;s18;s14s17;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;/rC:;.866,10.5208,0;-.8675,.4975,0;.8675,.4975,0;-.0015,10.0233,0;1.7335,10.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,9.0181,0;1.7335,9.0181,0;0,2.0104,0;.866,8.5104,0;-1,4.0104,0;.866,5.5104,0;0,3.0104,0;.866,7.5104,0;0,4.0104,0;.866,6.5104,0;-1.5,4.8764,0;1.866,6.5104,0;0,5.0104,0;-1.5,3.1444,0;1.732,5.0104,0;0,-.5,0;.866,11.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,10.2739,0;2.1662,10.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,8.7694,0;2.1673,8.7694,0;.5,3.0104,0;-.5,3.0104,0;.366,7.5104,0;1.366,7.5104,0;.5,4.0104,0;.366,6.5104,0;-1.25,5.3094,0;-2,4.8764,0;2.116,6.0774,0;2.116,6.9434,0;-.433,5.2604,0;
Duplicates	CHEMBL108438_p0;CHEMBL590275_p0;CHEMBL590276_p0;CHEMBL592133_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108438_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108438_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108438_p0.sdf