CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100546 (564)

Formula C₁₆H₂₁N₃O₂

MW 287.36

InChIKey AXVANMLUKNGODF-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 2.1044

PSA 77.15

MR 90.3119

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.43216

PM7_Total_Energy_ev -3397.6316

PM7_Electronic_Energy_ev -26558.09976

PM7_Dipole_Debye 6.62973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.419

PM7_LUMO_Energy_ev -0.357

PM7_COSMO_Area_square_ang 297.36

PM7_COSMO_Volue_cubic_ang 352.85

PM7_Electron_Affinity_ev 0.357

PM7_Ionization_Energy_ev 8.419

PM7_Energy_Gap_ev 8.062

PM7_Global_Hardness_ev 4.031

PM7_Global_Softness_ev 0.24807740014884644

PM7_Chemical_Potential_ev -4.388

PM7_Electronigativity_ev 4.388

PM7_Back_Donation_Energy_ev -1.00775

PM7_Electrophilicity_ev 2.388308608285785

OPENEYE_Name (10~{S},13~{S})-13-(hydroxymethyl)-10-isopropyl-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4(15),5,7-tetraen-11-one

SMILES c1cc2c3c(c[nH]2)CC(NC(=O)C(Nc3c1)C(C)C)CO

Canonical_SMILES OC[C@H]1NC(=O)[C@@H](Nc2c3c(C1)c[nH]c3ccc2)C(C)C

InChI 1/C16H21N3O2/c1-9(2)15-16(21)18-11(8-20)6-10-7-17-12-4-3-5-13(19-15)14(10)12/h3-5,7,9,11,15,17,19-20H,6,8H2,1-2H3,(H,18,21)/f/h18H

InChI_3D 1S/C16H21N3O2/c1-9(2)15-16(21)18-11(8-20)6-10-7-17-12-4-3-5-13(19-15)14(10)12/h3-5,7,9,11,15,17,19-20H,6,8H2,1-2H3,(H,18,21)/t11-,15-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,10,4,15,16,6,12,7,8,5,11,9,17,19,18,21,20/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s6;s9;s10;;;s12;s11s13s14;s4s7;s8s11;s9s12;d9;s15;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s21;/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;2.1571,-3.213,0;3.2357,-.5433,0;3.1473,-3.0739,0;3.012,2.1976,0;4.09,1.2823,0;4.729,-3.8226,0;3.0933,1.2009,0;-.309,-2.6831,0;2.2576,-.3354,0;3.8165,-2.3307,0;4.8024,-1.0223,0;5.6329,-4.2505,0;-.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;4.943,-3.3707,0;4.5151,-4.2746,0;2.595,1.1602,0;-.7845,-2.8376,0;2.188,.1597,0;4.2801,-2.518,0;6.0441,-3.9661,0;

Duplicates CHEMBL100546

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100546.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100546.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100546.sdf

Formula	C₁₆H₂₁N₃O₂
MW	287.36
InChIKey	AXVANMLUKNGODF-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	2.1044
PSA	77.15
MR	90.3119
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.43216
PM7_Total_Energy_ev	-3397.6316
PM7_Electronic_Energy_ev	-26558.09976
PM7_Dipole_Debye	6.62973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.419
PM7_LUMO_Energy_ev	-0.357
PM7_COSMO_Area_square_ang	297.36
PM7_COSMO_Volue_cubic_ang	352.85
PM7_Electron_Affinity_ev	0.357
PM7_Ionization_Energy_ev	8.419
PM7_Energy_Gap_ev	8.062
PM7_Global_Hardness_ev	4.031
PM7_Global_Softness_ev	0.24807740014884644
PM7_Chemical_Potential_ev	-4.388
PM7_Electronigativity_ev	4.388
PM7_Back_Donation_Energy_ev	-1.00775
PM7_Electrophilicity_ev	2.388308608285785
OPENEYE_Name	(10~{S},13~{S})-13-(hydroxymethyl)-10-isopropyl-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4(15),5,7-tetraen-11-one
SMILES	c1cc2c3c(c[nH]2)CC(NC(=O)C(Nc3c1)C(C)C)CO
Canonical_SMILES	OC[C@H]1NC(=O)[C@@H](Nc2c3c(C1)c[nH]c3ccc2)C(C)C
InChI	1/C16H21N3O2/c1-9(2)15-16(21)18-11(8-20)6-10-7-17-12-4-3-5-13(19-15)14(10)12/h3-5,7,9,11,15,17,19-20H,6,8H2,1-2H3,(H,18,21)/f/h18H
InChI_3D	1S/C16H21N3O2/c1-9(2)15-16(21)18-11(8-20)6-10-7-17-12-4-3-5-13(19-15)14(10)12/h3-5,7,9,11,15,17,19-20H,6,8H2,1-2H3,(H,18,21)/t11-,15-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,10,4,15,16,6,12,7,8,5,11,9,17,19,18,21,20/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s6;s9;s10;;;s12;s11s13s14;s4s7;s8s11;s9s12;d9;s15;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s21;/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;2.1571,-3.213,0;3.2357,-.5433,0;3.1473,-3.0739,0;3.012,2.1976,0;4.09,1.2823,0;4.729,-3.8226,0;3.0933,1.2009,0;-.309,-2.6831,0;2.2576,-.3354,0;3.8165,-2.3307,0;4.8024,-1.0223,0;5.6329,-4.2505,0;-.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;4.943,-3.3707,0;4.5151,-4.2746,0;2.595,1.1602,0;-.7845,-2.8376,0;2.188,.1597,0;4.2801,-2.518,0;6.0441,-3.9661,0;
Duplicates	CHEMBL100546
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100546.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100546.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100546.sdf