CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102735 (2858)

Formula C₂₂H₂₂ClN₅O

MW 407.9

InChIKey LXYRIXWPXWAGJA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.1551

PSA 55.95

MR 119.143

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.81811

PM7_Total_Energy_ev -4490.95096

PM7_Electronic_Energy_ev -39172.21509

PM7_Dipole_Debye 2.59064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.008

PM7_LUMO_Energy_ev -0.95

PM7_COSMO_Area_square_ang 405.56

PM7_COSMO_Volue_cubic_ang 471.03

PM7_Electron_Affinity_ev 0.95

PM7_Ionization_Energy_ev 8.008

PM7_Energy_Gap_ev 7.058

PM7_Global_Hardness_ev 3.529

PM7_Global_Softness_ev 0.2833663927458204

PM7_Chemical_Potential_ev -4.479

PM7_Electronigativity_ev 4.479

PM7_Back_Donation_Energy_ev -0.88225

PM7_Electrophilicity_ev 2.8423690847265513

OPENEYE_Name 5-chloro-2-ethyl-9-methyl-13-[(~{N}-methylanilino)methyl]-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)N(C)Cc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CN(c1ccccc1)C

InChI 1/C22H22ClN5O/c1-4-28-20-17(22(29)27(3)18-10-11-19(23)25-21(18)28)12-15(13-24-20)14-26(2)16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3

InChI_3D 1S/C22H22ClN5O/c1-4-28-20-17(22(29)27(3)18-10-11-19(23)25-21(18)28)12-15(13-24-20)14-26(2)16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3

AuxInfo 1/0/N:18,20,19,22,1,2,3,5,6,4,7,8,9,21,11,13,10,12,16,14,15,17,29,23,24,27,25,26,28/E:(6,7)(8,9)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s8d9;s4;d5s6;s10;d12;s7;s10;;;;s11;s18;s9d14;s15d16;s12s17s19;s14s15s22;s13s20s21;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:8.1971,3.5998,0;8.9407,2.9312,0;7.2445,3.2957,0;.7377,.6898,0;8.7296,1.9484,0;7.0333,2.3129,0;;4.9146,.7195,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;7.7748,1.6343,0;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;8.3063,-.0142,0;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;7.5647,.6566,0;3.7665,2.0957,0;-.498,-1.6679,0;8.3022,4.0887,0;9.4164,3.0853,0;6.8741,3.6316,0;.6239,1.1767,0;9.1014,1.6141,0;6.557,2.1609,0;-.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;8.6417,.3566,0;7.9709,-.385,0;8.6772,-.3496,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;

Duplicates CHEMBL102735

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102735.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102735.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102735.sdf

Formula	C₂₂H₂₂ClN₅O
MW	407.9
InChIKey	LXYRIXWPXWAGJA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.1551
PSA	55.95
MR	119.143
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.81811
PM7_Total_Energy_ev	-4490.95096
PM7_Electronic_Energy_ev	-39172.21509
PM7_Dipole_Debye	2.59064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.008
PM7_LUMO_Energy_ev	-0.95
PM7_COSMO_Area_square_ang	405.56
PM7_COSMO_Volue_cubic_ang	471.03
PM7_Electron_Affinity_ev	0.95
PM7_Ionization_Energy_ev	8.008
PM7_Energy_Gap_ev	7.058
PM7_Global_Hardness_ev	3.529
PM7_Global_Softness_ev	0.2833663927458204
PM7_Chemical_Potential_ev	-4.479
PM7_Electronigativity_ev	4.479
PM7_Back_Donation_Energy_ev	-0.88225
PM7_Electrophilicity_ev	2.8423690847265513
OPENEYE_Name	5-chloro-2-ethyl-9-methyl-13-[(~{N}-methylanilino)methyl]-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)N(C)Cc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CN(c1ccccc1)C
InChI	1/C22H22ClN5O/c1-4-28-20-17(22(29)27(3)18-10-11-19(23)25-21(18)28)12-15(13-24-20)14-26(2)16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3
InChI_3D	1S/C22H22ClN5O/c1-4-28-20-17(22(29)27(3)18-10-11-19(23)25-21(18)28)12-15(13-24-20)14-26(2)16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3
AuxInfo	1/0/N:18,20,19,22,1,2,3,5,6,4,7,8,9,21,11,13,10,12,16,14,15,17,29,23,24,27,25,26,28/E:(6,7)(8,9)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s8d9;s4;d5s6;s10;d12;s7;s10;;;;s11;s18;s9d14;s15d16;s12s17s19;s14s15s22;s13s20s21;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:8.1971,3.5998,0;8.9407,2.9312,0;7.2445,3.2957,0;.7377,.6898,0;8.7296,1.9484,0;7.0333,2.3129,0;;4.9146,.7195,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;7.7748,1.6343,0;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;8.3063,-.0142,0;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;7.5647,.6566,0;3.7665,2.0957,0;-.498,-1.6679,0;8.3022,4.0887,0;9.4164,3.0853,0;6.8741,3.6316,0;.6239,1.1767,0;9.1014,1.6141,0;6.557,2.1609,0;-.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;8.6417,.3566,0;7.9709,-.385,0;8.6772,-.3496,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;
Duplicates	CHEMBL102735
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102735.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102735.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102735.sdf