CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100629 (666)

Formula C₂₂H₂₀N₄O

MW 356.43

InChIKey AJCZKSKCXVCTMF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

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 3.76

logP 4.0357

PSA 52.71

MR 110.809

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.73824

PM7_Total_Energy_ev -4010.68009

PM7_Electronic_Energy_ev -33551.23599

PM7_Dipole_Debye 2.46132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.44

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 366.97

PM7_COSMO_Volue_cubic_ang 431.86

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 8.44

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -4.5965

PM7_Electronigativity_ev 4.5965

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 2.7485120658254196

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

SMILES c1ccc(cc1)C=Cc2cc3c(nc2)N(c4c(cccn4)N(C3=O)C)CC

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)/C=Cc1ccccc1

InChI 1/C22H20N4O/c1-3-26-20-18(22(27)25(2)19-10-7-13-23-21(19)26)14-17(15-24-20)12-11-16-8-5-4-6-9-16/h4-15H,3H2,1-2H3

InChI_3D 1S/C22H20N4O/c1-3-26-20-18(22(27)25(2)19-10-7-13-23-21(19)26)14-17(15-24-20)12-11-16-8-5-4-6-9-16/h4-15H,3H2,1-2H3/b12-11-

AuxInfo 1/0/N:20,21,22,1,2,3,4,5,6,7,18,19,9,8,10,12,13,11,14,15,16,17,23,24,25,26,27/E:(5,6)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;;d8;d5s6;s8d10;s7;s11;d14;s11;s12;s13w18;;;s20;d9s16;s10d15;s14s17s21;s15s16s22;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:9.6881,2.2513,0;9.4809,1.273,0;8.9484,2.9242,0;;8.5242,.9645,0;7.9917,2.6157,0;.7377,.6898,0;4.9146,.7195,0;.2313,-.9837,0;5.451,-.9405,0;3.962,.4062,0;7.7748,1.6343,0;5.6612,.0428,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;6.823,1.3274,0;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;10.164,2.4047,0;9.8522,.9381,0;9.0542,3.4129,0;-.4785,.1449,0;8.4206,.4753,0;7.6219,2.9522,0;.6239,1.1767,0;5.0185,1.2086,0;-.1333,-1.3258,0;5.8217,-1.276,0;6.4522,1.6628,0;6.9838,.0143,0;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 CHEMBL100629

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100629.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100629.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100629.sdf

Formula	C₂₂H₂₀N₄O
MW	356.43
InChIKey	AJCZKSKCXVCTMF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
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	3.76
logP	4.0357
PSA	52.71
MR	110.809
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.73824
PM7_Total_Energy_ev	-4010.68009
PM7_Electronic_Energy_ev	-33551.23599
PM7_Dipole_Debye	2.46132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.44
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	366.97
PM7_COSMO_Volue_cubic_ang	431.86
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	8.44
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-4.5965
PM7_Electronigativity_ev	4.5965
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	2.7485120658254196
OPENEYE_Name	2-ethyl-9-methyl-13-[(~{Z})-styryl]-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
SMILES	c1ccc(cc1)C=Cc2cc3c(nc2)N(c4c(cccn4)N(C3=O)C)CC
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)/C=Cc1ccccc1
InChI	1/C22H20N4O/c1-3-26-20-18(22(27)25(2)19-10-7-13-23-21(19)26)14-17(15-24-20)12-11-16-8-5-4-6-9-16/h4-15H,3H2,1-2H3
InChI_3D	1S/C22H20N4O/c1-3-26-20-18(22(27)25(2)19-10-7-13-23-21(19)26)14-17(15-24-20)12-11-16-8-5-4-6-9-16/h4-15H,3H2,1-2H3/b12-11-
AuxInfo	1/0/N:20,21,22,1,2,3,4,5,6,7,18,19,9,8,10,12,13,11,14,15,16,17,23,24,25,26,27/E:(5,6)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;;d8;d5s6;s8d10;s7;s11;d14;s11;s12;s13w18;;;s20;d9s16;s10d15;s14s17s21;s15s16s22;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:9.6881,2.2513,0;9.4809,1.273,0;8.9484,2.9242,0;;8.5242,.9645,0;7.9917,2.6157,0;.7377,.6898,0;4.9146,.7195,0;.2313,-.9837,0;5.451,-.9405,0;3.962,.4062,0;7.7748,1.6343,0;5.6612,.0428,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;6.823,1.3274,0;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;10.164,2.4047,0;9.8522,.9381,0;9.0542,3.4129,0;-.4785,.1449,0;8.4206,.4753,0;7.6219,2.9522,0;.6239,1.1767,0;5.0185,1.2086,0;-.1333,-1.3258,0;5.8217,-1.276,0;6.4522,1.6628,0;6.9838,.0143,0;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	CHEMBL100629
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100629.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100629.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100629.sdf