CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100352 (378)

Formula C₁₅H₁₆N₄O₂

MW 284.32

InChIKey ZCMRTFYSMQNOKC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

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 0.67

logP 1.3576

PSA 72.94

MR 81.5668

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.31438

PM7_Total_Energy_ev -3392.81667

PM7_Electronic_Energy_ev -24816.16481

PM7_Dipole_Debye 2.79911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 293.11

PM7_COSMO_Volue_cubic_ang 326.9

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev -4.6055

PM7_Electronigativity_ev 4.6055

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 2.7372087043489484

OPENEYE_Name 2-ethyl-13-(hydroxymethyl)-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)CO)C(=O)N2C)CC

Canonical_SMILES OCc1cnc2c(c1)c(=O)n(C)c1c(n2CC)nccc1

InChI 1/C15H16N4O2/c1-3-19-13-11(7-10(9-20)8-17-13)15(21)18(2)12-5-4-6-16-14(12)19/h4-8,20H,3,9H2,1-2H3

InChI_3D 1S/C15H16N4O2/c1-3-19-13-11(7-10(9-20)8-17-13)15(21)18(2)12-5-4-6-16-14(12)19/h4-8,20H,3,9H2,1-2H3

AuxInfo 1/0/N:12,13,15,1,2,4,3,5,14,7,6,8,9,10,11,16,17,18,19,21,20/rA:37nCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s3d5;s2;s6;d8;s6;;;s7;s12;d4s10;s5d9;s8s11s13;s9s10s15;d11;s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s21;/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;2.849,-2.0154,0;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;7.5647,.6566,0;-.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;2.349,-2.0176,0;3.349,-2.0132,0;7.6697,1.1454,0;

Duplicates CHEMBL100352

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100352.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100352.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100352.sdf

Formula	C₁₅H₁₆N₄O₂
MW	284.32
InChIKey	ZCMRTFYSMQNOKC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
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	0.67
logP	1.3576
PSA	72.94
MR	81.5668
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.31438
PM7_Total_Energy_ev	-3392.81667
PM7_Electronic_Energy_ev	-24816.16481
PM7_Dipole_Debye	2.79911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	293.11
PM7_COSMO_Volue_cubic_ang	326.9
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	-4.6055
PM7_Electronigativity_ev	4.6055
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	2.7372087043489484
OPENEYE_Name	2-ethyl-13-(hydroxymethyl)-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)CO)C(=O)N2C)CC
Canonical_SMILES	OCc1cnc2c(c1)c(=O)n(C)c1c(n2CC)nccc1
InChI	1/C15H16N4O2/c1-3-19-13-11(7-10(9-20)8-17-13)15(21)18(2)12-5-4-6-16-14(12)19/h4-8,20H,3,9H2,1-2H3
InChI_3D	1S/C15H16N4O2/c1-3-19-13-11(7-10(9-20)8-17-13)15(21)18(2)12-5-4-6-16-14(12)19/h4-8,20H,3,9H2,1-2H3
AuxInfo	1/0/N:12,13,15,1,2,4,3,5,14,7,6,8,9,10,11,16,17,18,19,21,20/rA:37nCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s3d5;s2;s6;d8;s6;;;s7;s12;d4s10;s5d9;s8s11s13;s9s10s15;d11;s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s21;/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;2.849,-2.0154,0;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;7.5647,.6566,0;-.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;2.349,-2.0176,0;3.349,-2.0132,0;7.6697,1.1454,0;
Duplicates	CHEMBL100352
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100352.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100352.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100352.sdf