CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100942 (989)

Formula C₁₅H₁₆N₄O

MW 268.32

InChIKey OHOHLQOSPDRJAV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.1737

PSA 52.71

MR 80.405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.63224

PM7_Total_Energy_ev -3097.80039

PM7_Electronic_Energy_ev -22823.17173

PM7_Dipole_Debye 2.52558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 283.15

PM7_COSMO_Volue_cubic_ang 314.8

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -4.568

PM7_Electronigativity_ev 4.568

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 2.7029305699481867

OPENEYE_Name 2-ethyl-9,13-dimethyl-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)C)C(=O)N2C)CC

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)C

InChI 1/C15H16N4O/c1-4-19-13-11(8-10(2)9-17-13)15(20)18(3)12-6-5-7-16-14(12)19/h5-9H,4H2,1-3H3

InChI_3D 1S/C15H16N4O/c1-4-19-13-11(8-10(2)9-17-13)15(20)18(3)12-6-5-7-16-14(12)19/h5-9H,4H2,1-3H3

AuxInfo 1/0/N:13,12,14,15,1,2,4,3,5,7,6,8,9,10,11,16,17,18,19,20/rA:36nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s3d5;s2;s6;d8;s6;s7;;;s13;d4s10;s5d9;s8s11s14;s9s10s15;d11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/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;6.6129,.3497,0;2.8534,-3.0154,0;1.8935,2.0931,0;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;-.4785,.1449,0;.6239,1.1767,0;5.0185,1.2086,0;-.1333,-1.3258,0;5.8217,-1.276,0;6.4595,.8256,0;6.7664,-.1262,0;7.0888,.5032,0;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;2.349,-2.0176,0;3.349,-2.0132,0;

Duplicates CHEMBL100942

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100942.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100942.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100942.sdf

Formula	C₁₅H₁₆N₄O
MW	268.32
InChIKey	OHOHLQOSPDRJAV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.1737
PSA	52.71
MR	80.405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.63224
PM7_Total_Energy_ev	-3097.80039
PM7_Electronic_Energy_ev	-22823.17173
PM7_Dipole_Debye	2.52558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	283.15
PM7_COSMO_Volue_cubic_ang	314.8
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-4.568
PM7_Electronigativity_ev	4.568
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	2.7029305699481867
OPENEYE_Name	2-ethyl-9,13-dimethyl-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)C)C(=O)N2C)CC
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)C
InChI	1/C15H16N4O/c1-4-19-13-11(8-10(2)9-17-13)15(20)18(3)12-6-5-7-16-14(12)19/h5-9H,4H2,1-3H3
InChI_3D	1S/C15H16N4O/c1-4-19-13-11(8-10(2)9-17-13)15(20)18(3)12-6-5-7-16-14(12)19/h5-9H,4H2,1-3H3
AuxInfo	1/0/N:13,12,14,15,1,2,4,3,5,7,6,8,9,10,11,16,17,18,19,20/rA:36nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s3d5;s2;s6;d8;s6;s7;;;s13;d4s10;s5d9;s8s11s14;s9s10s15;d11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/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;6.6129,.3497,0;2.8534,-3.0154,0;1.8935,2.0931,0;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;-.4785,.1449,0;.6239,1.1767,0;5.0185,1.2086,0;-.1333,-1.3258,0;5.8217,-1.276,0;6.4595,.8256,0;6.7664,-.1262,0;7.0888,.5032,0;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;2.349,-2.0176,0;3.349,-2.0132,0;
Duplicates	CHEMBL100942
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100942.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100942.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100942.sdf