CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101293 (1377)

Formula C₂₂H₂₀ClN₅O₂

MW 421.89

InChIKey NRPOYRRCQSGMTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.7953

PSA 73.02

MR 119.565

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.59961

PM7_Total_Energy_ev -4759.31386

PM7_Electronic_Energy_ev -40147.53997

PM7_Dipole_Debye 6.5331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 410.66

PM7_COSMO_Volue_cubic_ang 474.25

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 2.9599254467858094

OPENEYE_Name ~{N}-(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)-~{N}-methyl-benzamide

SMILES c1ccc(cc1)C(=O)N(c2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC)C

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

InChI 1/C22H20ClN5O2/c1-4-28-19-16(22(30)27(3)17-10-11-18(23)25-20(17)28)12-15(13-24-19)26(2)21(29)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3

InChI_3D 1S/C22H20ClN5O2/c1-4-28-19-16(22(30)27(3)17-10-11-18(23)25-20(17)28)12-15(13-24-19)26(2)21(29)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3

AuxInfo 1/0/N:19,21,20,22,1,2,3,4,5,6,7,8,9,11,13,10,12,16,14,15,18,17,30,23,24,27,25,26,29,28/E:(6,7)(8,9)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;d4s5;s6;s8d9;s10;d12;s7;s10;s11;;;;s19;s9d14;s15d16;s12s17s20;s14s15s22;s13s18s21;d17;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:10.9335,.833,0;10.1938,1.5059,0;10.7263,-.1453,0;9.2371,1.1974,0;9.7696,-.4538,0;.7377,.6898,0;;4.9146,.7195,0;5.451,-.9405,0;3.962,.4062,0;9.0201,.216,0;1.6999,.3997,0;5.6612,.0428,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;7.3546,-.3211,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.823,1.3274,0;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;6.6129,.3497,0;3.7665,2.0957,0;7.1445,-1.2988,0;-.498,-1.6679,0;11.4094,.9864,0;10.2995,1.9946,0;11.0976,-.4802,0;8.8673,1.5339,0;9.666,-.943,0;.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;6.3342,1.4324,0;6.9281,1.8162,0;7.3119,1.2223,0;2.349,-2.0176,0;3.349,-2.0132,0;

Duplicates CHEMBL101293

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101293.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101293.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101293.sdf

Formula	C₂₂H₂₀ClN₅O₂
MW	421.89
InChIKey	NRPOYRRCQSGMTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.7953
PSA	73.02
MR	119.565
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.59961
PM7_Total_Energy_ev	-4759.31386
PM7_Electronic_Energy_ev	-40147.53997
PM7_Dipole_Debye	6.5331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	410.66
PM7_COSMO_Volue_cubic_ang	474.25
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	2.9599254467858094
OPENEYE_Name	~{N}-(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)-~{N}-methyl-benzamide
SMILES	c1ccc(cc1)C(=O)N(c2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC)C
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)N(C(=O)c1ccccc1)C
InChI	1/C22H20ClN5O2/c1-4-28-19-16(22(30)27(3)17-10-11-18(23)25-20(17)28)12-15(13-24-19)26(2)21(29)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3
InChI_3D	1S/C22H20ClN5O2/c1-4-28-19-16(22(30)27(3)17-10-11-18(23)25-20(17)28)12-15(13-24-19)26(2)21(29)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3
AuxInfo	1/0/N:19,21,20,22,1,2,3,4,5,6,7,8,9,11,13,10,12,16,14,15,18,17,30,23,24,27,25,26,29,28/E:(6,7)(8,9)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;d4s5;s6;s8d9;s10;d12;s7;s10;s11;;;;s19;s9d14;s15d16;s12s17s20;s14s15s22;s13s18s21;d17;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:10.9335,.833,0;10.1938,1.5059,0;10.7263,-.1453,0;9.2371,1.1974,0;9.7696,-.4538,0;.7377,.6898,0;;4.9146,.7195,0;5.451,-.9405,0;3.962,.4062,0;9.0201,.216,0;1.6999,.3997,0;5.6612,.0428,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;7.3546,-.3211,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.823,1.3274,0;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;6.6129,.3497,0;3.7665,2.0957,0;7.1445,-1.2988,0;-.498,-1.6679,0;11.4094,.9864,0;10.2995,1.9946,0;11.0976,-.4802,0;8.8673,1.5339,0;9.666,-.943,0;.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;6.3342,1.4324,0;6.9281,1.8162,0;7.3119,1.2223,0;2.349,-2.0176,0;3.349,-2.0132,0;
Duplicates	CHEMBL101293
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101293.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101293.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101293.sdf