CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102192 (2350)

Formula C₂₂H₂₁ClN₄O

MW 392.89

InChIKey CKKSVVDATCYHNV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

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 4.18

logP 4.3039

PSA 52.71

MR 114.709

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.31477

PM7_Total_Energy_ev -4291.88491

PM7_Electronic_Energy_ev -35472.27169

PM7_Dipole_Debye 2.52374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 401.08

PM7_COSMO_Volue_cubic_ang 460.09

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 3.0052446510110893

OPENEYE_Name 5-chloro-2-ethyl-9-methyl-13-(2-phenylethyl)-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)CCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CCc1ccccc1

InChI 1/C22H21ClN4O/c1-3-27-20-17(22(28)26(2)18-11-12-19(23)25-21(18)27)13-16(14-24-20)10-9-15-7-5-4-6-8-15/h4-8,11-14H,3,9-10H2,1-2H3

InChI_3D 1S/C22H21ClN4O/c1-3-27-20-17(22(28)26(2)18-11-12-19(23)25-21(18)27)13-16(14-24-20)10-9-15-7-5-4-6-8-15/h4-8,11-14H,3,9-10H2,1-2H3

AuxInfo 1/0/N:18,19,22,1,2,3,4,5,20,21,6,7,8,9,11,12,10,13,16,14,15,17,28,23,24,25,26,27/E:(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;d4s5;s8d9;s6;s10;d13;s7;s10;;;s11;s12s20;s18;s9d14;s15d16;s13s17s19;s14s15s22;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:10.4298,1.5805,0;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;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;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;10.9057,1.7339,0;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;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 CHEMBL102192

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102192.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102192.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102192.sdf

Formula	C₂₂H₂₁ClN₄O
MW	392.89
InChIKey	CKKSVVDATCYHNV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
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	4.18
logP	4.3039
PSA	52.71
MR	114.709
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.31477
PM7_Total_Energy_ev	-4291.88491
PM7_Electronic_Energy_ev	-35472.27169
PM7_Dipole_Debye	2.52374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	401.08
PM7_COSMO_Volue_cubic_ang	460.09
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	3.0052446510110893
OPENEYE_Name	5-chloro-2-ethyl-9-methyl-13-(2-phenylethyl)-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)CCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CCc1ccccc1
InChI	1/C22H21ClN4O/c1-3-27-20-17(22(28)26(2)18-11-12-19(23)25-21(18)27)13-16(14-24-20)10-9-15-7-5-4-6-8-15/h4-8,11-14H,3,9-10H2,1-2H3
InChI_3D	1S/C22H21ClN4O/c1-3-27-20-17(22(28)26(2)18-11-12-19(23)25-21(18)27)13-16(14-24-20)10-9-15-7-5-4-6-8-15/h4-8,11-14H,3,9-10H2,1-2H3
AuxInfo	1/0/N:18,19,22,1,2,3,4,5,20,21,6,7,8,9,11,12,10,13,16,14,15,17,28,23,24,25,26,27/E:(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;d4s5;s8d9;s6;s10;d13;s7;s10;;;s11;s12s20;s18;s9d14;s15d16;s13s17s19;s14s15s22;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:10.4298,1.5805,0;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;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;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;10.9057,1.7339,0;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;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	CHEMBL102192
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102192.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102192.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102192.sdf