CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100844 (889)

Formula C₁₇H₂₀N₄O₂

MW 312.37

InChIKey YPXOKVIWPKXGGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 1.7902

PSA 72.94

MR 91.1808

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.19055

PM7_Total_Energy_ev -3692.80411

PM7_Electronic_Energy_ev -28361.25768

PM7_Dipole_Debye 4.08049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 333

PM7_COSMO_Volue_cubic_ang 371.27

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 7.722

PM7_Global_Hardness_ev 3.861

PM7_Global_Softness_ev 0.259000259000259

PM7_Chemical_Potential_ev -4.612

PM7_Electronigativity_ev 4.612

PM7_Back_Donation_Energy_ev -0.96525

PM7_Electrophilicity_ev 2.7545382025382024

OPENEYE_Name 2-ethyl-13-(3-hydroxypropyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

SMILES c1cc2c(nc1)N(c3c(cc(cn3)CCCO)C(=O)N2C)CC

Canonical_SMILES OCCCc1cnc2c(c1)c(=O)n(C)c1c(n2CC)nccc1

InChI 1/C17H20N4O2/c1-3-21-15-13(10-12(11-19-15)6-5-9-22)17(23)20(2)14-7-4-8-18-16(14)21/h4,7-8,10-11,22H,3,5-6,9H2,1-2H3

InChI_3D 1S/C17H20N4O2/c1-3-21-15-13(10-12(11-19-15)6-5-9-22)17(23)20(2)14-7-4-8-18-16(14)21/h4,7-8,10-11,22H,3,5-6,9H2,1-2H3

AuxInfo 1/0/N:12,13,16,1,15,14,2,4,17,3,5,7,6,8,9,10,11,18,19,20,21,23,22/rA:43nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s3d5;s2;s6;d8;s6;;;s7;s14;s12;s15;d4s10;s5d9;s8s11s13;s9s10s16;d11;s17;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s23;/rC:;.7377,.6898,0;4.9146,.7195,0;.2313,-.9837,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.6129,.3497,0;7.5647,.6566,0;2.849,-2.0154,0;8.5164,.9635,0;1.2003,-1.2778,0;4.4941,-1.2472,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;9.4682,1.2704,0;-.4785,.1449,0;.6239,1.1767,0;5.0185,1.2086,0;-.1333,-1.3258,0;5.8217,-1.276,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.8556,-3.5154,0;1.4435,1.8753,0;2.3436,2.3109,0;1.6757,2.5432,0;6.4595,.8256,0;6.7664,-.1262,0;7.4112,1.1325,0;7.7181,.1807,0;2.349,-2.0176,0;3.349,-2.0132,0;8.363,1.4394,0;8.6699,.4876,0;9.5732,1.7592,0;

Duplicates CHEMBL100844

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100844.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100844.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100844.sdf

Formula	C₁₇H₂₀N₄O₂
MW	312.37
InChIKey	YPXOKVIWPKXGGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	1.7902
PSA	72.94
MR	91.1808
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.19055
PM7_Total_Energy_ev	-3692.80411
PM7_Electronic_Energy_ev	-28361.25768
PM7_Dipole_Debye	4.08049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	333
PM7_COSMO_Volue_cubic_ang	371.27
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	7.722
PM7_Global_Hardness_ev	3.861
PM7_Global_Softness_ev	0.259000259000259
PM7_Chemical_Potential_ev	-4.612
PM7_Electronigativity_ev	4.612
PM7_Back_Donation_Energy_ev	-0.96525
PM7_Electrophilicity_ev	2.7545382025382024
OPENEYE_Name	2-ethyl-13-(3-hydroxypropyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
SMILES	c1cc2c(nc1)N(c3c(cc(cn3)CCCO)C(=O)N2C)CC
Canonical_SMILES	OCCCc1cnc2c(c1)c(=O)n(C)c1c(n2CC)nccc1
InChI	1/C17H20N4O2/c1-3-21-15-13(10-12(11-19-15)6-5-9-22)17(23)20(2)14-7-4-8-18-16(14)21/h4,7-8,10-11,22H,3,5-6,9H2,1-2H3
InChI_3D	1S/C17H20N4O2/c1-3-21-15-13(10-12(11-19-15)6-5-9-22)17(23)20(2)14-7-4-8-18-16(14)21/h4,7-8,10-11,22H,3,5-6,9H2,1-2H3
AuxInfo	1/0/N:12,13,16,1,15,14,2,4,17,3,5,7,6,8,9,10,11,18,19,20,21,23,22/rA:43nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s3d5;s2;s6;d8;s6;;;s7;s14;s12;s15;d4s10;s5d9;s8s11s13;s9s10s16;d11;s17;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s23;/rC:;.7377,.6898,0;4.9146,.7195,0;.2313,-.9837,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.6129,.3497,0;7.5647,.6566,0;2.849,-2.0154,0;8.5164,.9635,0;1.2003,-1.2778,0;4.4941,-1.2472,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;9.4682,1.2704,0;-.4785,.1449,0;.6239,1.1767,0;5.0185,1.2086,0;-.1333,-1.3258,0;5.8217,-1.276,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.8556,-3.5154,0;1.4435,1.8753,0;2.3436,2.3109,0;1.6757,2.5432,0;6.4595,.8256,0;6.7664,-.1262,0;7.4112,1.1325,0;7.7181,.1807,0;2.349,-2.0176,0;3.349,-2.0132,0;8.363,1.4394,0;8.6699,.4876,0;9.5732,1.7592,0;
Duplicates	CHEMBL100844
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100844.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100844.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100844.sdf