CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103946 (4069)

Formula C₂₂H₁₉ClN₄O₄

MW 438.87

InChIKey LWTPUALMLDLRFE-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.7959

PSA 99.24

MR 118.387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.31012

PM7_Total_Energy_ev -5150.45813

PM7_Electronic_Energy_ev -41441.35421

PM7_Dipole_Debye 5.76089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 426.08

PM7_COSMO_Volue_cubic_ang 482.01

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -4.915

PM7_Electronigativity_ev 4.915

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 3.1528615244061604

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]benzoic acid

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

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

InChI 1/C22H19ClN4O4/c1-3-27-19-16(21(28)26(2)17-7-8-18(23)25-20(17)27)9-13(11-24-19)12-31-15-6-4-5-14(10-15)22(29)30/h4-11H,3,12H2,1-2H3,(H,29,30)/f/h29H

InChI_3D 1S/C22H19ClN4O4/c1-3-27-19-16(21(28)26(2)17-7-8-18(23)25-20(17)27)9-13(11-24-19)12-31-15-6-4-5-14(10-15)22(29)30/h4-11H,3,12H2,1-2H3,(H,29,30)

AuxInfo 1/1/N:19,20,22,1,2,4,3,5,6,7,8,21,11,10,13,9,12,16,14,15,17,18,31,23,24,25,26,27,28,29,30/E:(29,30)/F:19,20,22,1,2,4,3,5,6,7,8,21,11,10,13,9,12,16,14,15,17,18,31,23,24,25,26,27,29,28,30/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;s2d7;s6d8;s3;d4s7;s9;d12;s5;s9;s10;;;s11;s19;s8d14;s15d16;s12s17s20;s14s15s22;d17;d18;s18;s13s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s29;/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;3.7665,2.0957,0;11.7032,-.752,0;11.174,.8973,0;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;11.6501,1.05,0;

Duplicates CHEMBL103946

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103946.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103946.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103946.sdf

Formula	C₂₂H₁₉ClN₄O₄
MW	438.87
InChIKey	LWTPUALMLDLRFE-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.7959
PSA	99.24
MR	118.387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.31012
PM7_Total_Energy_ev	-5150.45813
PM7_Electronic_Energy_ev	-41441.35421
PM7_Dipole_Debye	5.76089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	426.08
PM7_COSMO_Volue_cubic_ang	482.01
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-4.915
PM7_Electronigativity_ev	4.915
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	3.1528615244061604
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]benzoic acid
SMILES	c1cc(cc(c1)OCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC)C(=O)O
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)COc1cccc(c1)C(=O)O
InChI	1/C22H19ClN4O4/c1-3-27-19-16(21(28)26(2)17-7-8-18(23)25-20(17)27)9-13(11-24-19)12-31-15-6-4-5-14(10-15)22(29)30/h4-11H,3,12H2,1-2H3,(H,29,30)/f/h29H
InChI_3D	1S/C22H19ClN4O4/c1-3-27-19-16(21(28)26(2)17-7-8-18(23)25-20(17)27)9-13(11-24-19)12-31-15-6-4-5-14(10-15)22(29)30/h4-11H,3,12H2,1-2H3,(H,29,30)
AuxInfo	1/1/N:19,20,22,1,2,4,3,5,6,7,8,21,11,10,13,9,12,16,14,15,17,18,31,23,24,25,26,27,28,29,30/E:(29,30)/F:19,20,22,1,2,4,3,5,6,7,8,21,11,10,13,9,12,16,14,15,17,18,31,23,24,25,26,27,29,28,30/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;s2d7;s6d8;s3;d4s7;s9;d12;s5;s9;s10;;;s11;s19;s8d14;s15d16;s12s17s20;s14s15s22;d17;d18;s18;s13s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s29;/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;3.7665,2.0957,0;11.7032,-.752,0;11.174,.8973,0;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;11.6501,1.05,0;
Duplicates	CHEMBL103946
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103946.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103946.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103946.sdf