CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101670 (1787)

Formula C₂₃H₂₃ClN₄O

MW 406.91

InChIKey FKLCIYOEQBQJSS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

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 4.48

logP 4.6123

PSA 52.71

MR 119.675

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.71037

PM7_Total_Energy_ev -4441.95563

PM7_Electronic_Energy_ev -38976.34869

PM7_Dipole_Debye 2.90307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 403.71

PM7_COSMO_Volue_cubic_ang 488.88

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 2.8979016671008075

OPENEYE_Name 5-chloro-2-ethyl-9-methyl-13-[2-(p-tolyl)ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

SMILES c1cc(ccc1C)CCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CCc1ccc(cc1)C

InChI 1/C23H23ClN4O/c1-4-28-21-18(23(29)27(3)19-11-12-20(24)26-22(19)28)13-17(14-25-21)10-9-16-7-5-15(2)6-8-16/h5-8,11-14H,4,9-10H2,1-3H3

InChI_3D 1S/C23H23ClN4O/c1-4-28-21-18(23(29)27(3)19-11-12-20(24)26-22(19)28)13-17(14-25-21)10-9-16-7-5-15(2)6-8-16/h5-8,11-14H,4,9-10H2,1-3H3

AuxInfo 1/0/N:19,18,20,23,1,2,3,4,21,22,5,6,7,8,10,11,12,9,13,16,14,15,17,29,24,25,26,27,28/E:(5,6)(7,8)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;s1d2;s3d4;s7d8;s5;s9;d13;s6;s9;s10;;;s11;s12s21;s19;s8d14;s15d16;s13s17s20;s14s15s23;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:10.2225,.6022,0;9.6901,2.2535,0;9.2659,.2937,0;8.7334,1.945,0;.7377,.6898,0;;4.9146,.7195,0;5.451,-.9405,0;3.962,.4062,0;10.4298,1.5805,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;11.3815,1.8874,0;2.8534,-3.0154,0;1.8935,2.0931,0;7.5647,.6566,0;6.6129,.3497,0;2.849,-2.0154,0;4.4941,-1.2472,0;1.2003,-1.2778,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;-.498,-1.6679,0;10.5939,.2673,0;9.7958,2.7421,0;9.1623,-.1955,0;8.3635,2.2814,0;.6239,1.1767,0;-.4785,.1449,0;5.0185,1.2086,0;5.8217,-1.276,0;11.2281,2.3633,0;11.535,1.4115,0;11.8574,2.0409,0;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;7.7181,.1807,0;7.4112,1.1325,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;

Duplicates CHEMBL101670

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101670.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101670.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101670.sdf

Formula	C₂₃H₂₃ClN₄O
MW	406.91
InChIKey	FKLCIYOEQBQJSS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
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	4.48
logP	4.6123
PSA	52.71
MR	119.675
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.71037
PM7_Total_Energy_ev	-4441.95563
PM7_Electronic_Energy_ev	-38976.34869
PM7_Dipole_Debye	2.90307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	403.71
PM7_COSMO_Volue_cubic_ang	488.88
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	2.8979016671008075
OPENEYE_Name	5-chloro-2-ethyl-9-methyl-13-[2-(p-tolyl)ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
SMILES	c1cc(ccc1C)CCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CCc1ccc(cc1)C
InChI	1/C23H23ClN4O/c1-4-28-21-18(23(29)27(3)19-11-12-20(24)26-22(19)28)13-17(14-25-21)10-9-16-7-5-15(2)6-8-16/h5-8,11-14H,4,9-10H2,1-3H3
InChI_3D	1S/C23H23ClN4O/c1-4-28-21-18(23(29)27(3)19-11-12-20(24)26-22(19)28)13-17(14-25-21)10-9-16-7-5-15(2)6-8-16/h5-8,11-14H,4,9-10H2,1-3H3
AuxInfo	1/0/N:19,18,20,23,1,2,3,4,21,22,5,6,7,8,10,11,12,9,13,16,14,15,17,29,24,25,26,27,28/E:(5,6)(7,8)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;s1d2;s3d4;s7d8;s5;s9;d13;s6;s9;s10;;;s11;s12s21;s19;s8d14;s15d16;s13s17s20;s14s15s23;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:10.2225,.6022,0;9.6901,2.2535,0;9.2659,.2937,0;8.7334,1.945,0;.7377,.6898,0;;4.9146,.7195,0;5.451,-.9405,0;3.962,.4062,0;10.4298,1.5805,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;11.3815,1.8874,0;2.8534,-3.0154,0;1.8935,2.0931,0;7.5647,.6566,0;6.6129,.3497,0;2.849,-2.0154,0;4.4941,-1.2472,0;1.2003,-1.2778,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;-.498,-1.6679,0;10.5939,.2673,0;9.7958,2.7421,0;9.1623,-.1955,0;8.3635,2.2814,0;.6239,1.1767,0;-.4785,.1449,0;5.0185,1.2086,0;5.8217,-1.276,0;11.2281,2.3633,0;11.535,1.4115,0;11.8574,2.0409,0;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;7.7181,.1807,0;7.4112,1.1325,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;
Duplicates	CHEMBL101670
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101670.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101670.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101670.sdf