CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198098 (2541011)

Formula C₃₁H₂₃ClN₂O₃

MW 506.99

InChIKey JEPJOJVGKOVWIG-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.32

logP 7.4333

PSA 67.43

MR 146.47

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.51032

PM7_Total_Energy_ev -5642.73268

PM7_Electronic_Energy_ev -52307.32856

PM7_Dipole_Debye 3.81864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 490.46

PM7_COSMO_Volue_cubic_ang 574.34

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -5.023

PM7_Electronigativity_ev 5.023

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 3.356909127195317

OPENEYE_Name 2-(4-chlorophenyl)-~{N}7,~{N}19-dimethyl-13-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide

SMILES c1cc(cc2c1c3c(cc2)Oc4ccc5cc(ccc5c4C3c6ccc(cc6)Cl)C(=O)NC)C(=O)NC

Canonical_SMILES CNC(=O)c1ccc2c(c1)ccc1c2C(c2ccc(cc2)Cl)c2c(O1)ccc1c2ccc(c1)C(=O)NC

InChI 1/C31H23ClN2O3/c1-33-30(35)20-5-11-23-18(15-20)7-13-25-28(23)27(17-3-9-22(32)10-4-17)29-24-12-6-21(31(36)34-2)16-19(24)8-14-26(29)37-25/h3-16,27H,1-2H3,(H,33,35)(H,34,36)/f/h33-34H

InChI_3D 1S/C31H23ClN2O3/c1-33-30(35)20-5-11-23-18(15-20)7-13-25-28(23)27(17-3-9-22(32)10-4-17)29-24-12-6-21(31(36)34-2)16-19(24)8-14-26(29)37-25/h3-16,27H,1-2H3,(H,33,35)(H,34,36)

AuxInfo 1/1/N:30,31,7,8,5,6,3,4,11,12,1,2,9,10,13,14,21,15,16,19,20,26,17,18,24,25,29,22,23,27,28,37,32,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)(28,29)(30,31)(33,34)(35,36)/gE:(1,2)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;;d3;d4;d7;s8;;;s3s13;s4s14;s1d15;s2d16;s5d13;s6d14;s7d8;s17;s18;s9d22;s10d23;s11d12;s19;s20;s21s22s23;;;s27s30;s28s31;d27;d28;s24s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s30;s30;s30;s31;s31;s31;s32;s33;/rC:1.752,.0044,0;5.2211,.0138,0;.8807,-2.5368,0;6.13,-2.4915,0;.8737,.5068,0;6.0788,.5308,0;1.8645,-.4316,0;3.1829,.6963,0;1.7609,-3.0414,0;5.2599,-3.0048,0;1.2111,.3322,0;2.5295,1.4601,0;-.0015,-1.0157,0;6.9765,-.9628,0;.8776,-1.5243,0;6.1152,-1.477,0;1.7555,-1.0151,0;5.2378,-.9861,0;;6.9619,.0422,0;2.8471,-.2457,0;2.6322,-1.5152,0;4.3734,-1.4987,0;2.6378,-2.5245,0;4.3819,-2.5093,0;1.5403,1.282,0;-.8662,.4998,0;7.8196,.5563,0;3.4972,-1.0056,0;-2.5982,.4993,0;8.661,2.0703,0;-1.7321,-.0005,0;7.8032,1.5562,0;-.8664,1.4998,0;8.6937,.0706,0;3.5133,-3.0223,0;.8902,2.0418,0;2.1841,.256,0;4.7837,.2561,0;.4485,-2.7881,0;6.566,-2.7363,0;.8722,1.0068,0;6.0695,1.0307,0;1.6987,-.9033,0;3.6746,.7871,0;1.7639,-3.5414,0;5.2647,-3.5048,0;.7198,.2393,0;2.6974,1.9311,0;-.4348,-1.2652,0;7.4131,-1.2065,0;3.8146,-.6193,0;-2.3483,.9324,0;-2.8481,.0662,0;-3.0313,.7492,0;8.918,1.6415,0;8.4039,2.4992,0;9.0898,2.3274,0;-1.7319,-.5005,0;7.3662,1.7991,0;

Duplicates CHEMBL5198098

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198098.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198098.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198098.sdf

Formula	C₃₁H₂₃ClN₂O₃
MW	506.99
InChIKey	JEPJOJVGKOVWIG-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.32
logP	7.4333
PSA	67.43
MR	146.47
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.51032
PM7_Total_Energy_ev	-5642.73268
PM7_Electronic_Energy_ev	-52307.32856
PM7_Dipole_Debye	3.81864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	490.46
PM7_COSMO_Volue_cubic_ang	574.34
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-5.023
PM7_Electronigativity_ev	5.023
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	3.356909127195317
OPENEYE_Name	2-(4-chlorophenyl)-~{N}7,~{N}19-dimethyl-13-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide
SMILES	c1cc(cc2c1c3c(cc2)Oc4ccc5cc(ccc5c4C3c6ccc(cc6)Cl)C(=O)NC)C(=O)NC
Canonical_SMILES	CNC(=O)c1ccc2c(c1)ccc1c2C(c2ccc(cc2)Cl)c2c(O1)ccc1c2ccc(c1)C(=O)NC
InChI	1/C31H23ClN2O3/c1-33-30(35)20-5-11-23-18(15-20)7-13-25-28(23)27(17-3-9-22(32)10-4-17)29-24-12-6-21(31(36)34-2)16-19(24)8-14-26(29)37-25/h3-16,27H,1-2H3,(H,33,35)(H,34,36)/f/h33-34H
InChI_3D	1S/C31H23ClN2O3/c1-33-30(35)20-5-11-23-18(15-20)7-13-25-28(23)27(17-3-9-22(32)10-4-17)29-24-12-6-21(31(36)34-2)16-19(24)8-14-26(29)37-25/h3-16,27H,1-2H3,(H,33,35)(H,34,36)
AuxInfo	1/1/N:30,31,7,8,5,6,3,4,11,12,1,2,9,10,13,14,21,15,16,19,20,26,17,18,24,25,29,22,23,27,28,37,32,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)(28,29)(30,31)(33,34)(35,36)/gE:(1,2)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;;d3;d4;d7;s8;;;s3s13;s4s14;s1d15;s2d16;s5d13;s6d14;s7d8;s17;s18;s9d22;s10d23;s11d12;s19;s20;s21s22s23;;;s27s30;s28s31;d27;d28;s24s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s30;s30;s30;s31;s31;s31;s32;s33;/rC:1.752,.0044,0;5.2211,.0138,0;.8807,-2.5368,0;6.13,-2.4915,0;.8737,.5068,0;6.0788,.5308,0;1.8645,-.4316,0;3.1829,.6963,0;1.7609,-3.0414,0;5.2599,-3.0048,0;1.2111,.3322,0;2.5295,1.4601,0;-.0015,-1.0157,0;6.9765,-.9628,0;.8776,-1.5243,0;6.1152,-1.477,0;1.7555,-1.0151,0;5.2378,-.9861,0;;6.9619,.0422,0;2.8471,-.2457,0;2.6322,-1.5152,0;4.3734,-1.4987,0;2.6378,-2.5245,0;4.3819,-2.5093,0;1.5403,1.282,0;-.8662,.4998,0;7.8196,.5563,0;3.4972,-1.0056,0;-2.5982,.4993,0;8.661,2.0703,0;-1.7321,-.0005,0;7.8032,1.5562,0;-.8664,1.4998,0;8.6937,.0706,0;3.5133,-3.0223,0;.8902,2.0418,0;2.1841,.256,0;4.7837,.2561,0;.4485,-2.7881,0;6.566,-2.7363,0;.8722,1.0068,0;6.0695,1.0307,0;1.6987,-.9033,0;3.6746,.7871,0;1.7639,-3.5414,0;5.2647,-3.5048,0;.7198,.2393,0;2.6974,1.9311,0;-.4348,-1.2652,0;7.4131,-1.2065,0;3.8146,-.6193,0;-2.3483,.9324,0;-2.8481,.0662,0;-3.0313,.7492,0;8.918,1.6415,0;8.4039,2.4992,0;9.0898,2.3274,0;-1.7319,-.5005,0;7.3662,1.7991,0;
Duplicates	CHEMBL5198098
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198098.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198098.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198098.sdf