CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101938 (2089)

Formula C₂₃H₂₂ClN₅O₃

MW 451.91

InChIKey VECCARSSBYBIFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.4855

PSA 91.9

MR 123.784

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.75752

PM7_Total_Energy_ev -5204.6917

PM7_Electronic_Energy_ev -47927.21856

PM7_Dipole_Debye 3.22172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 408.86

PM7_COSMO_Volue_cubic_ang 529.34

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -4.707

PM7_Electronigativity_ev 4.707

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 2.9091188287815126

OPENEYE_Name methyl 4-[2-(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)ethyl]pyridine-2-carboxylate

SMILES c1cc(nc2c1N(C(=O)c3cc(cnc3N2CC)CCc4ccnc(c4)C(=O)OC)C)Cl

Canonical_SMILES COC(=O)c1nccc(c1)CCc1cnc2c(c1)c(=O)n(C)c1c(n2CC)nc(cc1)Cl

InChI 1/C23H22ClN5O3/c1-4-29-20-16(22(30)28(2)18-7-8-19(24)27-21(18)29)11-15(13-26-20)6-5-14-9-10-25-17(12-14)23(31)32-3/h7-13H,4-6H2,1-3H3

InChI_3D 1S/C23H22ClN5O3/c1-4-29-20-16(22(30)28(2)18-7-8-19(24)27-21(18)29)11-15(13-26-20)6-5-14-9-10-25-17(12-14)23(31)32-3/h7-13H,4-6H2,1-3H3

AuxInfo 1/0/N:18,19,20,23,21,22,1,2,3,6,4,5,7,9,10,8,12,11,15,13,14,16,17,32,24,25,26,27,28,29,30,31/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;d4;s3d5;s4d7;s1;s5;s8;d11;s2;s8;s12;;;;s9;s10s21;s18;s6d12;s7d13;s14d15;s11s16s19;s13s14s23;d16;d17;s17s20;s15;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:.7377,.6898,0;;9.0801,-1.2162,0;4.9146,.7195,0;7.4288,-1.7487,0;9.3886,-2.1729,0;5.451,-.9405,0;3.962,.4062,0;8.1018,-1.0089,0;5.6612,.0428,0;1.6999,.3997,0;7.7373,-2.7054,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;7.0643,-3.445,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.6955,-5.1373,0;7.5647,.6566,0;6.6129,.3497,0;2.849,-2.0154,0;8.7188,-2.9223,0;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;6.0873,-3.2321,0;7.3684,-4.3977,0;-.498,-1.6679,0;.6239,1.1767,0;-.4785,.1449,0;9.4149,-.8449,0;5.0185,1.2086,0;6.9401,-1.6429,0;9.8777,-2.2765,0;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;7.0653,-5.4738,0;6.3256,-4.8009,0;6.359,-5.5072,0;7.4112,1.1325,0;8.0406,.8101,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;

Duplicates CHEMBL101938

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101938.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101938.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101938.sdf

Formula	C₂₃H₂₂ClN₅O₃
MW	451.91
InChIKey	VECCARSSBYBIFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.4855
PSA	91.9
MR	123.784
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.75752
PM7_Total_Energy_ev	-5204.6917
PM7_Electronic_Energy_ev	-47927.21856
PM7_Dipole_Debye	3.22172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	408.86
PM7_COSMO_Volue_cubic_ang	529.34
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-4.707
PM7_Electronigativity_ev	4.707
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	2.9091188287815126
OPENEYE_Name	methyl 4-[2-(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)ethyl]pyridine-2-carboxylate
SMILES	c1cc(nc2c1N(C(=O)c3cc(cnc3N2CC)CCc4ccnc(c4)C(=O)OC)C)Cl
Canonical_SMILES	COC(=O)c1nccc(c1)CCc1cnc2c(c1)c(=O)n(C)c1c(n2CC)nc(cc1)Cl
InChI	1/C23H22ClN5O3/c1-4-29-20-16(22(30)28(2)18-7-8-19(24)27-21(18)29)11-15(13-26-20)6-5-14-9-10-25-17(12-14)23(31)32-3/h7-13H,4-6H2,1-3H3
InChI_3D	1S/C23H22ClN5O3/c1-4-29-20-16(22(30)28(2)18-7-8-19(24)27-21(18)29)11-15(13-26-20)6-5-14-9-10-25-17(12-14)23(31)32-3/h7-13H,4-6H2,1-3H3
AuxInfo	1/0/N:18,19,20,23,21,22,1,2,3,6,4,5,7,9,10,8,12,11,15,13,14,16,17,32,24,25,26,27,28,29,30,31/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;d4;s3d5;s4d7;s1;s5;s8;d11;s2;s8;s12;;;;s9;s10s21;s18;s6d12;s7d13;s14d15;s11s16s19;s13s14s23;d16;d17;s17s20;s15;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:.7377,.6898,0;;9.0801,-1.2162,0;4.9146,.7195,0;7.4288,-1.7487,0;9.3886,-2.1729,0;5.451,-.9405,0;3.962,.4062,0;8.1018,-1.0089,0;5.6612,.0428,0;1.6999,.3997,0;7.7373,-2.7054,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;7.0643,-3.445,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.6955,-5.1373,0;7.5647,.6566,0;6.6129,.3497,0;2.849,-2.0154,0;8.7188,-2.9223,0;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;6.0873,-3.2321,0;7.3684,-4.3977,0;-.498,-1.6679,0;.6239,1.1767,0;-.4785,.1449,0;9.4149,-.8449,0;5.0185,1.2086,0;6.9401,-1.6429,0;9.8777,-2.2765,0;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;7.0653,-5.4738,0;6.3256,-4.8009,0;6.359,-5.5072,0;7.4112,1.1325,0;8.0406,.8101,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;
Duplicates	CHEMBL101938
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101938.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101938.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101938.sdf