CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100445 (462)

Formula C₂₁H₂₀ClN₅O₂

MW 409.87

InChIKey QTKKWORDBGQVCP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

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 2.75

logP 3.8011

PSA 74.83

MR 114.189

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.77931

PM7_Total_Energy_ev -4636.65901

PM7_Electronic_Energy_ev -37779.82333

PM7_Dipole_Debye 3.94602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 409.63

PM7_COSMO_Volue_cubic_ang 457.95

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -4.9075

PM7_Electronigativity_ev 4.9075

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 3.1420164709719502

OPENEYE_Name 5-chloro-2-ethyl-9-methyl-13-[(2-methyl-4-pyridyl)oxymethyl]-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(nc2c1N(C(=O)c3cc(cnc3N2CC)COc4ccnc(c4)C)C)Cl

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)COc1ccnc(c1)C

InChI 1/C21H20ClN5O2/c1-4-27-19-16(21(28)26(3)17-5-6-18(22)25-20(17)27)10-14(11-24-19)12-29-15-7-8-23-13(2)9-15/h5-11H,4,12H2,1-3H3

InChI_3D 1S/C21H20ClN5O2/c1-4-27-19-16(21(28)26(3)17-5-6-18(22)25-20(17)27)10-14(11-24-19)12-29-15-7-8-23-13(2)9-15/h5-11H,4,12H2,1-3H3

AuxInfo 1/0/N:18,17,19,21,1,2,3,6,5,4,7,20,12,9,11,8,10,15,13,14,16,29,22,23,24,25,26,27,28/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;d4;s4d7;s1;s3d5;s5;s8;d10;s2;s8;s12;;;s9;s18;s6d12;s7d13;s14d15;s10s16s19;s13s14s21;d16;s11s20;s15;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.7377,.6898,0;;8.0934,-.9913,0;4.9146,.7195,0;9.2572,.2955,0;8.8389,-1.6655,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;8.3063,-.0142,0;10.0027,-.3788,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;10.9536,-.0691,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.6129,.3497,0;2.849,-2.0154,0;9.7974,-1.3627,0;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;7.5647,.6566,0;-.498,-1.6679,0;.6239,1.1767,0;-.4785,.1449,0;7.6173,-1.144,0;5.0185,1.2086,0;9.3615,.7845,0;8.7324,-2.1541,0;5.8217,-1.276,0;11.1084,-.5445,0;10.7987,.4063,0;11.429,.0858,0;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;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;

Duplicates CHEMBL100445

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100445.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100445.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100445.sdf

Formula	C₂₁H₂₀ClN₅O₂
MW	409.87
InChIKey	QTKKWORDBGQVCP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
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	2.75
logP	3.8011
PSA	74.83
MR	114.189
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.77931
PM7_Total_Energy_ev	-4636.65901
PM7_Electronic_Energy_ev	-37779.82333
PM7_Dipole_Debye	3.94602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	409.63
PM7_COSMO_Volue_cubic_ang	457.95
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-4.9075
PM7_Electronigativity_ev	4.9075
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	3.1420164709719502
OPENEYE_Name	5-chloro-2-ethyl-9-methyl-13-[(2-methyl-4-pyridyl)oxymethyl]-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(nc2c1N(C(=O)c3cc(cnc3N2CC)COc4ccnc(c4)C)C)Cl
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)COc1ccnc(c1)C
InChI	1/C21H20ClN5O2/c1-4-27-19-16(21(28)26(3)17-5-6-18(22)25-20(17)27)10-14(11-24-19)12-29-15-7-8-23-13(2)9-15/h5-11H,4,12H2,1-3H3
InChI_3D	1S/C21H20ClN5O2/c1-4-27-19-16(21(28)26(3)17-5-6-18(22)25-20(17)27)10-14(11-24-19)12-29-15-7-8-23-13(2)9-15/h5-11H,4,12H2,1-3H3
AuxInfo	1/0/N:18,17,19,21,1,2,3,6,5,4,7,20,12,9,11,8,10,15,13,14,16,29,22,23,24,25,26,27,28/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;d4;s4d7;s1;s3d5;s5;s8;d10;s2;s8;s12;;;s9;s18;s6d12;s7d13;s14d15;s10s16s19;s13s14s21;d16;s11s20;s15;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.7377,.6898,0;;8.0934,-.9913,0;4.9146,.7195,0;9.2572,.2955,0;8.8389,-1.6655,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;8.3063,-.0142,0;10.0027,-.3788,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;10.9536,-.0691,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.6129,.3497,0;2.849,-2.0154,0;9.7974,-1.3627,0;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;7.5647,.6566,0;-.498,-1.6679,0;.6239,1.1767,0;-.4785,.1449,0;7.6173,-1.144,0;5.0185,1.2086,0;9.3615,.7845,0;8.7324,-2.1541,0;5.8217,-1.276,0;11.1084,-.5445,0;10.7987,.4063,0;11.429,.0858,0;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;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;
Duplicates	CHEMBL100445
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100445.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100445.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100445.sdf