CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106741 (7147)

Formula C₁₇H₂₀N₂O₃

MW 300.36

InChIKey QRZAJMUQMIQAAY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.8496

PSA 62.4

MR 85.7722

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.20885

PM7_Total_Energy_ev -3615.69921

PM7_Electronic_Energy_ev -27416.16924

PM7_Dipole_Debye 6.12807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 316.37

PM7_COSMO_Volue_cubic_ang 362.13

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 2.6113312704343765

OPENEYE_Name ~{tert}-butyl (1~{R},12~{S})-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.0^{1,12}.0^{2,6}]trideca-2(6),3,8-triene-10-carboxylate

SMILES c1c(c2c([nH]1)C(=O)C=C3C24CC4CN3C(=O)OC(C)(C)C)C

Canonical_SMILES O=C(N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C)c[nH]1)C2)OC(C)(C)C

InChI 1/C17H20N2O3/c1-9-7-18-14-11(20)5-12-17(13(9)14)6-10(17)8-19(12)15(21)22-16(2,3)4/h5,7,10,18H,6,8H2,1-4H3

InChI_3D 1S/C17H20N2O3/c1-9-7-18-14-11(20)5-12-17(13(9)14)6-10(17)8-19(12)15(21)22-16(2,3)4/h5,7,10,18H,6,8H2,1-4H3/t10-,17+/m1/s1

AuxInfo 1/0/N:13,14,15,16,5,9,1,10,3,11,6,7,2,4,8,17,12,18,19,20,21,22/E:(2,3,4)/rA:42cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;s4s5;d5;;;;s9s10;s2s7s9s11;s3;;;;s14s15s16;s1s4;s7s8s10;d6;d8;s8s17;s1;s5;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;1.5962,.3381,0;.9208,-.4105,0;1.0926,1.2117,0;2.6119,2.0879,0;1.6009,2.0879,0;3.1146,1.2117,0;5.3932,2.186,0;2.3171,-.6213,0;4.2098,.0088,0;3.2935,-.4051,0;2.6181,.3323,0;1.2834,-2.1225,0;6.6589,4.5093,0;6.5926,3.0967,0;5.2462,4.5756,0;5.9194,3.8362,0;.1063,1.0028,0;4.0991,1.0079,0;1.1018,2.9544,0;6.3459,1.8822,0;5.1799,3.163,0;-.4332,-.2497,0;2.8625,2.5206,0;2.3388,-1.1208,0;1.8214,-.5559,0;4.6983,.1155,0;4.3669,-.4659,0;3.4513,-.8795,0;1.7725,-2.0189,0;.7942,-2.2261,0;1.387,-2.6117,0;6.3223,4.8791,0;6.9955,4.1396,0;7.0286,4.8459,0;6.9623,3.4333,0;6.2228,2.7601,0;6.9292,2.727,0;4.8765,4.239,0;5.6159,4.9122,0;4.9096,4.9454,0;-.265,1.3377,0;

Duplicates CHEMBL106741;CHEMBL294907

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106741.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106741.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106741.sdf

Formula	C₁₇H₂₀N₂O₃
MW	300.36
InChIKey	QRZAJMUQMIQAAY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.8496
PSA	62.4
MR	85.7722
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.20885
PM7_Total_Energy_ev	-3615.69921
PM7_Electronic_Energy_ev	-27416.16924
PM7_Dipole_Debye	6.12807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	316.37
PM7_COSMO_Volue_cubic_ang	362.13
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	2.6113312704343765
OPENEYE_Name	~{tert}-butyl (1~{R},12~{S})-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.0^{1,12}.0^{2,6}]trideca-2(6),3,8-triene-10-carboxylate
SMILES	c1c(c2c([nH]1)C(=O)C=C3C24CC4CN3C(=O)OC(C)(C)C)C
Canonical_SMILES	O=C(N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C)c[nH]1)C2)OC(C)(C)C
InChI	1/C17H20N2O3/c1-9-7-18-14-11(20)5-12-17(13(9)14)6-10(17)8-19(12)15(21)22-16(2,3)4/h5,7,10,18H,6,8H2,1-4H3
InChI_3D	1S/C17H20N2O3/c1-9-7-18-14-11(20)5-12-17(13(9)14)6-10(17)8-19(12)15(21)22-16(2,3)4/h5,7,10,18H,6,8H2,1-4H3/t10-,17+/m1/s1
AuxInfo	1/0/N:13,14,15,16,5,9,1,10,3,11,6,7,2,4,8,17,12,18,19,20,21,22/E:(2,3,4)/rA:42cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;s4s5;d5;;;;s9s10;s2s7s9s11;s3;;;;s14s15s16;s1s4;s7s8s10;d6;d8;s8s17;s1;s5;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;1.5962,.3381,0;.9208,-.4105,0;1.0926,1.2117,0;2.6119,2.0879,0;1.6009,2.0879,0;3.1146,1.2117,0;5.3932,2.186,0;2.3171,-.6213,0;4.2098,.0088,0;3.2935,-.4051,0;2.6181,.3323,0;1.2834,-2.1225,0;6.6589,4.5093,0;6.5926,3.0967,0;5.2462,4.5756,0;5.9194,3.8362,0;.1063,1.0028,0;4.0991,1.0079,0;1.1018,2.9544,0;6.3459,1.8822,0;5.1799,3.163,0;-.4332,-.2497,0;2.8625,2.5206,0;2.3388,-1.1208,0;1.8214,-.5559,0;4.6983,.1155,0;4.3669,-.4659,0;3.4513,-.8795,0;1.7725,-2.0189,0;.7942,-2.2261,0;1.387,-2.6117,0;6.3223,4.8791,0;6.9955,4.1396,0;7.0286,4.8459,0;6.9623,3.4333,0;6.2228,2.7601,0;6.9292,2.727,0;4.8765,4.239,0;5.6159,4.9122,0;4.9096,4.9454,0;-.265,1.3377,0;
Duplicates	CHEMBL106741;CHEMBL294907
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106741.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106741.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106741.sdf