CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101979 (2127)

Formula C₂₂H₂₀ClN₅O₃

MW 437.88

InChIKey VWPZVQSMQVKQCI-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.8969

PSA 105.03

MR 119.523

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.25119

PM7_Total_Energy_ev -5054.93474

PM7_Electronic_Energy_ev -41326.06077

PM7_Dipole_Debye 6.92537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 429.82

PM7_COSMO_Volue_cubic_ang 483.96

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -4.88

PM7_Electronigativity_ev 4.88

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 3.1073068893528184

OPENEYE_Name 3-[(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)methoxy]benzamide

SMILES c1cc(cc(c1)OCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC)C(=O)N

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)COc1cccc(c1)C(=O)N

InChI 1/C22H20ClN5O3/c1-3-28-20-16(22(30)27(2)17-7-8-18(23)26-21(17)28)9-13(11-25-20)12-31-15-6-4-5-14(10-15)19(24)29/h4-11H,3,12H2,1-2H3,(H2,24,29)/f/h24H2

InChI_3D 1S/C22H20ClN5O3/c1-3-28-20-16(22(30)27(2)17-7-8-18(23)26-21(17)28)9-13(11-25-20)12-31-15-6-4-5-14(10-15)19(24)29/h4-11H,3,12H2,1-2H3,(H2,24,29)

AuxInfo 1/1/N:19,20,22,1,2,4,3,5,6,7,8,21,11,10,13,9,12,16,18,14,15,17,31,27,23,24,25,26,29,28,30/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;s2d7;s6d8;s3;d4s7;s9;d12;s5;s9;s10;;;s11;s19;s8d14;s15d16;s12s17s20;s14s15s22;s18;d17;d18;s13s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s27;s27;/rC:8.8465,-1.6724,0;9.7974,-1.3627,0;.7377,.6898,0;8.101,-.9981,0;;4.9146,.7195,0;9.2648,.2887,0;5.451,-.9405,0;3.962,.4062,0;10.0103,-.3856,0;5.6612,.0428,0;1.6999,.3997,0;8.3063,-.0142,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;10.9625,-.0801,0;2.8534,-3.0154,0;1.8935,2.0931,0;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;11.174,.8973,0;3.7665,2.0957,0;11.7032,-.752,0;7.5647,.6566,0;-.498,-1.6679,0;8.7421,-2.1614,0;10.1682,-1.6981,0;.6239,1.1767,0;7.6256,-1.153,0;-.4785,.1449,0;5.0185,1.2086,0;9.3713,.7772,0;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;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;10.8036,1.2332,0;11.6501,1.05,0;

Duplicates CHEMBL101979

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101979.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101979.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101979.sdf

Formula	C₂₂H₂₀ClN₅O₃
MW	437.88
InChIKey	VWPZVQSMQVKQCI-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.8969
PSA	105.03
MR	119.523
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.25119
PM7_Total_Energy_ev	-5054.93474
PM7_Electronic_Energy_ev	-41326.06077
PM7_Dipole_Debye	6.92537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	429.82
PM7_COSMO_Volue_cubic_ang	483.96
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-4.88
PM7_Electronigativity_ev	4.88
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	3.1073068893528184
OPENEYE_Name	3-[(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)methoxy]benzamide
SMILES	c1cc(cc(c1)OCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC)C(=O)N
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)COc1cccc(c1)C(=O)N
InChI	1/C22H20ClN5O3/c1-3-28-20-16(22(30)27(2)17-7-8-18(23)26-21(17)28)9-13(11-25-20)12-31-15-6-4-5-14(10-15)19(24)29/h4-11H,3,12H2,1-2H3,(H2,24,29)/f/h24H2
InChI_3D	1S/C22H20ClN5O3/c1-3-28-20-16(22(30)27(2)17-7-8-18(23)26-21(17)28)9-13(11-25-20)12-31-15-6-4-5-14(10-15)19(24)29/h4-11H,3,12H2,1-2H3,(H2,24,29)
AuxInfo	1/1/N:19,20,22,1,2,4,3,5,6,7,8,21,11,10,13,9,12,16,18,14,15,17,31,27,23,24,25,26,29,28,30/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;s2d7;s6d8;s3;d4s7;s9;d12;s5;s9;s10;;;s11;s19;s8d14;s15d16;s12s17s20;s14s15s22;s18;d17;d18;s13s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s27;s27;/rC:8.8465,-1.6724,0;9.7974,-1.3627,0;.7377,.6898,0;8.101,-.9981,0;;4.9146,.7195,0;9.2648,.2887,0;5.451,-.9405,0;3.962,.4062,0;10.0103,-.3856,0;5.6612,.0428,0;1.6999,.3997,0;8.3063,-.0142,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;10.9625,-.0801,0;2.8534,-3.0154,0;1.8935,2.0931,0;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;11.174,.8973,0;3.7665,2.0957,0;11.7032,-.752,0;7.5647,.6566,0;-.498,-1.6679,0;8.7421,-2.1614,0;10.1682,-1.6981,0;.6239,1.1767,0;7.6256,-1.153,0;-.4785,.1449,0;5.0185,1.2086,0;9.3713,.7772,0;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;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;10.8036,1.2332,0;11.6501,1.05,0;
Duplicates	CHEMBL101979
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101979.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101979.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101979.sdf