CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189746 (2531863)

Formula C₁₈H₂₃N₃O₃

MW 329.4

InChIKey UVWFNNYMFSZKHD-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.2364

PSA 74.43

MR 100.143

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.31247

PM7_Total_Energy_ev -3965.51961

PM7_Electronic_Energy_ev -33220.66499

PM7_Dipole_Debye 4.7323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.166

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 324.95

PM7_COSMO_Volue_cubic_ang 402.46

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 8.166

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -4.212

PM7_Electronigativity_ev 4.212

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 2.2434172989377847

OPENEYE_Name methyl (10~{S},13~{S})-10-isopropyl-9-methyl-11-oxo-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4(15),5,7-tetraene-13-carboxylate

SMILES c1cc2c3c(c[nH]2)CC(NC(=O)C(N(c3c1)C)C(C)C)C(=O)OC

Canonical_SMILES COC(=O)[C@H]1NC(=O)[C@H](C(C)C)N(c2c3c(C1)c[nH]c3ccc2)C

InChI 1/C18H23N3O3/c1-10(2)16-17(22)20-13(18(23)24-4)8-11-9-19-12-6-5-7-14(15(11)12)21(16)3/h5-7,9-10,13,16,19H,8H2,1-4H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H23N3O3/c1-10(2)16-17(22)20-13(18(23)24-4)8-11-9-19-12-6-5-7-14(15(11)12)21(16)3/h5-7,9-10,13,16,19H,8H2,1-4H3,(H,20,22)/t13-,16-/m0/s1

AuxInfo 1/1/N:14,15,16,17,1,2,3,11,4,18,6,7,13,8,5,12,9,10,19,20,21,22,23,24/E:(1,2)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s6;s9;s10s11;;;;;s12s14s15;s4s7;s9s13;s8s12s16;d9;d10;s10s17;s1;s2;s3;s4;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;-.5,-.866,0;.7589,-.0169,0;.5,-3.2709,0;1,-1.7321,0;1.309,-2.6831,0;0,-1.7321,0;1.3746,-.8049,0;3.8514,-1.3313,0;4.0512,-3.5017,0;2.1571,-3.213,0;3.2357,-.5433,0;3.1473,-3.0739,0;3.012,2.1976,0;4.09,1.2823,0;2.1184,.6549,0;5.0364,-4.9263,0;3.0933,1.2009,0;-.309,-2.6831,0;3.8165,-2.3307,0;2.2576,-.3354,0;4.8024,-1.0223,0;4.8736,-2.9329,0;4.1325,-4.4984,0;-.25,.433,0;-1,-.866,0;.9462,.4467,0;.5,-3.7709,0;2.3657,-3.6674,0;1.7816,-3.5432,0;3.7014,-.3614,0;3.072,-3.5681,0;3.5103,2.2383,0;2.5136,2.1569,0;2.9713,2.6959,0;4.0493,1.7806,0;4.1307,.7839,0;4.5884,1.3229,0;1.6232,.5853,0;2.6135,.7245,0;2.0488,1.15,0;4.8224,-5.3782,0;5.2503,-4.4744,0;5.4883,-5.1402,0;2.595,1.1602,0;-.7845,-2.8376,0;4.2801,-2.518,0;

Duplicates CHEMBL5189746

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189746.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189746.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189746.sdf

Formula	C₁₈H₂₃N₃O₃
MW	329.4
InChIKey	UVWFNNYMFSZKHD-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.2364
PSA	74.43
MR	100.143
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.31247
PM7_Total_Energy_ev	-3965.51961
PM7_Electronic_Energy_ev	-33220.66499
PM7_Dipole_Debye	4.7323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.166
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	324.95
PM7_COSMO_Volue_cubic_ang	402.46
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	8.166
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-4.212
PM7_Electronigativity_ev	4.212
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	2.2434172989377847
OPENEYE_Name	methyl (10~{S},13~{S})-10-isopropyl-9-methyl-11-oxo-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4(15),5,7-tetraene-13-carboxylate
SMILES	c1cc2c3c(c[nH]2)CC(NC(=O)C(N(c3c1)C)C(C)C)C(=O)OC
Canonical_SMILES	COC(=O)[C@H]1NC(=O)[C@H](C(C)C)N(c2c3c(C1)c[nH]c3ccc2)C
InChI	1/C18H23N3O3/c1-10(2)16-17(22)20-13(18(23)24-4)8-11-9-19-12-6-5-7-14(15(11)12)21(16)3/h5-7,9-10,13,16,19H,8H2,1-4H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H23N3O3/c1-10(2)16-17(22)20-13(18(23)24-4)8-11-9-19-12-6-5-7-14(15(11)12)21(16)3/h5-7,9-10,13,16,19H,8H2,1-4H3,(H,20,22)/t13-,16-/m0/s1
AuxInfo	1/1/N:14,15,16,17,1,2,3,11,4,18,6,7,13,8,5,12,9,10,19,20,21,22,23,24/E:(1,2)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s6;s9;s10s11;;;;;s12s14s15;s4s7;s9s13;s8s12s16;d9;d10;s10s17;s1;s2;s3;s4;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;-.5,-.866,0;.7589,-.0169,0;.5,-3.2709,0;1,-1.7321,0;1.309,-2.6831,0;0,-1.7321,0;1.3746,-.8049,0;3.8514,-1.3313,0;4.0512,-3.5017,0;2.1571,-3.213,0;3.2357,-.5433,0;3.1473,-3.0739,0;3.012,2.1976,0;4.09,1.2823,0;2.1184,.6549,0;5.0364,-4.9263,0;3.0933,1.2009,0;-.309,-2.6831,0;3.8165,-2.3307,0;2.2576,-.3354,0;4.8024,-1.0223,0;4.8736,-2.9329,0;4.1325,-4.4984,0;-.25,.433,0;-1,-.866,0;.9462,.4467,0;.5,-3.7709,0;2.3657,-3.6674,0;1.7816,-3.5432,0;3.7014,-.3614,0;3.072,-3.5681,0;3.5103,2.2383,0;2.5136,2.1569,0;2.9713,2.6959,0;4.0493,1.7806,0;4.1307,.7839,0;4.5884,1.3229,0;1.6232,.5853,0;2.6135,.7245,0;2.0488,1.15,0;4.8224,-5.3782,0;5.2503,-4.4744,0;5.4883,-5.1402,0;2.595,1.1602,0;-.7845,-2.8376,0;4.2801,-2.518,0;
Duplicates	CHEMBL5189746
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189746.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189746.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189746.sdf