CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100934 (983)

Formula C₂₃H₂₃ClN₆O₂

MW 450.93

InChIKey RMKJJNGAUVCDBG-MJFISYMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 4.5678

PSA 107.83

MR 127.311

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.47716

PM7_Total_Energy_ev -5109.94627

PM7_Electronic_Energy_ev -47890.31984

PM7_Dipole_Debye 6.65111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.358

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 406.49

PM7_COSMO_Volue_cubic_ang 528.51

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 8.358

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -4.504

PM7_Electronigativity_ev 4.504

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 2.6318131811105343

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

SMILES c1cc(cc(c1)NC(=O)N)CCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CCc1cccc(c1)NC(=O)N

InChI 1/C23H23ClN6O2/c1-3-30-20-17(22(31)29(2)18-9-10-19(24)28-21(18)30)12-15(13-26-20)8-7-14-5-4-6-16(11-14)27-23(25)32/h4-6,9-13H,3,7-8H2,1-2H3,(H3,25,27,32)/f/h27H,25H2

InChI_3D 1S/C23H23ClN6O2/c1-3-30-20-17(22(31)29(2)18-9-10-19(24)28-21(18)30)12-15(13-26-20)8-7-14-5-4-6-16(11-14)27-23(25)32/h4-6,9-13H,3,7-8H2,1-2H3,(H3,25,27,32)

AuxInfo 1/1/N:19,20,23,1,2,4,21,22,3,5,7,6,8,10,11,13,9,12,16,14,15,17,18,32,28,24,29,25,26,27,30,31/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;s2d7;s6d8;s3;d4s7;s9;d12;s5;s9;;;;s10;s11s21;s19;s8d14;s15d16;s12s17s20;s14s15s23;s18;s13s18;d17;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;s28;s29;/rC:10.2122,.5965,0;9.2591,.2938,0;.7377,.6898,0;10.4248,1.579,0;;4.9146,.7195,0;8.729,1.946,0;5.451,-.9405,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;9.6843,2.2587,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;10.848,3.5416,0;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;11.0595,4.519,0;9.8958,3.2361,0;3.7665,2.0957,0;11.5887,2.8697,0;-.498,-1.6679,0;10.582,.2601,0;9.1533,-.1949,0;.6239,1.1767,0;10.9013,1.7304,0;-.4785,.1449,0;5.0185,1.2086,0;8.3577,2.2808,0;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;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;11.5356,4.6717,0;10.6891,4.8549,0;9.5254,3.572,0;

Duplicates CHEMBL100934

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100934.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100934.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100934.sdf

Formula	C₂₃H₂₃ClN₆O₂
MW	450.93
InChIKey	RMKJJNGAUVCDBG-MJFISYMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	4.5678
PSA	107.83
MR	127.311
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.47716
PM7_Total_Energy_ev	-5109.94627
PM7_Electronic_Energy_ev	-47890.31984
PM7_Dipole_Debye	6.65111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.358
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	406.49
PM7_COSMO_Volue_cubic_ang	528.51
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	8.358
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-4.504
PM7_Electronigativity_ev	4.504
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	2.6318131811105343
OPENEYE_Name	[3-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl)ethyl]phenyl]urea
SMILES	c1cc(cc(c1)NC(=O)N)CCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CCc1cccc(c1)NC(=O)N
InChI	1/C23H23ClN6O2/c1-3-30-20-17(22(31)29(2)18-9-10-19(24)28-21(18)30)12-15(13-26-20)8-7-14-5-4-6-16(11-14)27-23(25)32/h4-6,9-13H,3,7-8H2,1-2H3,(H3,25,27,32)/f/h27H,25H2
InChI_3D	1S/C23H23ClN6O2/c1-3-30-20-17(22(31)29(2)18-9-10-19(24)28-21(18)30)12-15(13-26-20)8-7-14-5-4-6-16(11-14)27-23(25)32/h4-6,9-13H,3,7-8H2,1-2H3,(H3,25,27,32)
AuxInfo	1/1/N:19,20,23,1,2,4,21,22,3,5,7,6,8,10,11,13,9,12,16,14,15,17,18,32,28,24,29,25,26,27,30,31/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;s2d7;s6d8;s3;d4s7;s9;d12;s5;s9;;;;s10;s11s21;s19;s8d14;s15d16;s12s17s20;s14s15s23;s18;s13s18;d17;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;s28;s29;/rC:10.2122,.5965,0;9.2591,.2938,0;.7377,.6898,0;10.4248,1.579,0;;4.9146,.7195,0;8.729,1.946,0;5.451,-.9405,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;9.6843,2.2587,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;10.848,3.5416,0;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;11.0595,4.519,0;9.8958,3.2361,0;3.7665,2.0957,0;11.5887,2.8697,0;-.498,-1.6679,0;10.582,.2601,0;9.1533,-.1949,0;.6239,1.1767,0;10.9013,1.7304,0;-.4785,.1449,0;5.0185,1.2086,0;8.3577,2.2808,0;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;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;11.5356,4.6717,0;10.6891,4.8549,0;9.5254,3.572,0;
Duplicates	CHEMBL100934
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100934.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100934.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100934.sdf