CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108438_p7 (9027)

Formula C₁₈H₂₂N₃O₂

MW 312.39

InChIKey XXPXQEQOAZMUDD-RPMCGCOWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.1436

PSA 99.83

MR 89.8042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.34291

PM7_Total_Energy_ev -3651.13943

PM7_Electronic_Energy_ev -29338.95141

PM7_Dipole_Debye 7.88506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.551

PM7_LUMO_Energy_ev -3.786

PM7_COSMO_Area_square_ang 323.47

PM7_COSMO_Volue_cubic_ang 400.8

PM7_Electron_Affinity_ev 3.786

PM7_Ionization_Energy_ev 12.551

PM7_Energy_Gap_ev 8.765

PM7_Global_Hardness_ev 4.3825

PM7_Global_Softness_ev 0.22818026240730177

PM7_Chemical_Potential_ev -8.1685

PM7_Electronigativity_ev 8.1685

PM7_Back_Donation_Energy_ev -1.095625

PM7_Electrophilicity_ev 7.612594666286366

OPENEYE_Name [(1~{S})-2-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(Cc2ccccc2)[NH3+]

Canonical_SMILES [NH3+][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)/p+1/fC18H22N3O2/h19,21H,20H2/q+1

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)/p+1/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:45cCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;2.5,8.8868,0;-.8675,.4975,0;.8675,.4975,0;3.3675,8.3893,0;1.6325,8.3893,0;-.8675,1.5027,0;.8675,1.5027,0;3.3675,7.3841,0;1.6325,7.3841,0;0,2.0104,0;2.5,6.8764,0;-1,4.0104,0;1.5,4.8764,0;0,3.0104,0;2.5,5.8764,0;0,4.0104,0;2.5,4.8764,0;-1.5,4.8764,0;2.5,3.8764,0;1,4.0104,0;-1.5,3.1444,0;1,5.7425,0;0,-.5,0;2.5,9.3868,0;-1.3001,.2469,0;1.3001,.2469,0;3.8001,8.64,0;1.1998,8.64,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8012,7.1354,0;1.1987,7.1354,0;.5,3.0104,0;-.5,3.0104,0;3,5.8764,0;2,5.8764,0;0,4.5104,0;3,4.8764,0;-1.25,5.3094,0;-2,4.8764,0;3,3.8764,0;2,3.8764,0;1.25,3.5774,0;2.5,3.3764,0;

Duplicates CHEMBL108438_p7;CHEMBL590275_p7;CHEMBL590276_p7;CHEMBL592133_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108438_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108438_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108438_p7.sdf

Formula	C₁₈H₂₂N₃O₂
MW	312.39
InChIKey	XXPXQEQOAZMUDD-RPMCGCOWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.1436
PSA	99.83
MR	89.8042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.34291
PM7_Total_Energy_ev	-3651.13943
PM7_Electronic_Energy_ev	-29338.95141
PM7_Dipole_Debye	7.88506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.551
PM7_LUMO_Energy_ev	-3.786
PM7_COSMO_Area_square_ang	323.47
PM7_COSMO_Volue_cubic_ang	400.8
PM7_Electron_Affinity_ev	3.786
PM7_Ionization_Energy_ev	12.551
PM7_Energy_Gap_ev	8.765
PM7_Global_Hardness_ev	4.3825
PM7_Global_Softness_ev	0.22818026240730177
PM7_Chemical_Potential_ev	-8.1685
PM7_Electronigativity_ev	8.1685
PM7_Back_Donation_Energy_ev	-1.095625
PM7_Electrophilicity_ev	7.612594666286366
OPENEYE_Name	[(1~{S})-2-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(Cc2ccccc2)[NH3+]
Canonical_SMILES	[NH3+][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)/p+1/fC18H22N3O2/h19,21H,20H2/q+1
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)/p+1/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:45cCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;2.5,8.8868,0;-.8675,.4975,0;.8675,.4975,0;3.3675,8.3893,0;1.6325,8.3893,0;-.8675,1.5027,0;.8675,1.5027,0;3.3675,7.3841,0;1.6325,7.3841,0;0,2.0104,0;2.5,6.8764,0;-1,4.0104,0;1.5,4.8764,0;0,3.0104,0;2.5,5.8764,0;0,4.0104,0;2.5,4.8764,0;-1.5,4.8764,0;2.5,3.8764,0;1,4.0104,0;-1.5,3.1444,0;1,5.7425,0;0,-.5,0;2.5,9.3868,0;-1.3001,.2469,0;1.3001,.2469,0;3.8001,8.64,0;1.1998,8.64,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8012,7.1354,0;1.1987,7.1354,0;.5,3.0104,0;-.5,3.0104,0;3,5.8764,0;2,5.8764,0;0,4.5104,0;3,4.8764,0;-1.25,5.3094,0;-2,4.8764,0;3,3.8764,0;2,3.8764,0;1.25,3.5774,0;2.5,3.3764,0;
Duplicates	CHEMBL108438_p7;CHEMBL590275_p7;CHEMBL590276_p7;CHEMBL592133_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108438_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108438_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108438_p7.sdf