CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100738_t0 (784)

Formula C₃₃H₂₈ClN₅O₃

MW 578.07

InChIKey DYOAIRZCSZTXNA-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 76

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.84

logP 4.7643

PSA 99.26

MR 166.622

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.46996

PM7_Total_Energy_ev -6513.71335

PM7_Electronic_Energy_ev -67999.45575

PM7_Dipole_Debye 8.29747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -1.263

PM7_COSMO_Area_square_ang 528.47

PM7_COSMO_Volue_cubic_ang 667.71

PM7_Electron_Affinity_ev 1.263

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -5.1335

PM7_Electronigativity_ev 5.1335

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 3.4043175623304482

OPENEYE_Name 2-[(1~{R})-2-[4-(13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-piperidyl]-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)C(C(=O)N3CCC(=C4c5ccc(cc5CCc6c4nccc6)Cl)CC3)Cc7c[nH]cn7

Canonical_SMILES Clc1ccc2c(c1)CCc1c(/C/2=C/2CCN(CC2)C(=O)[C@H](N2C(=O)c3c(C2=O)cccc3)Cc2c[nH]cn2)nccc1

InChI 1/C33H28ClN5O3/c34-23-9-10-25-22(16-23)8-7-21-4-3-13-36-30(21)29(25)20-11-14-38(15-12-20)33(42)28(17-24-18-35-19-37-24)39-31(40)26-5-1-2-6-27(26)32(39)41/h1-6,9-10,13,16,18-19,28H,7-8,11-12,14-15,17H2,(H,35,37)/f/h35H

InChI_3D 1S/C33H28ClN5O3/c34-23-9-10-25-22(16-23)8-7-21-4-3-13-36-30(21)29(25)20-11-14-38(15-12-20)33(42)28(17-24-18-35-19-37-24)39-31(40)26-5-1-2-6-27(26)32(39)41/h1-6,9-10,13,16,18-19,28H,7-8,11-12,14-15,17H2,(H,35,37)/t28-/m1/s1

AuxInfo 1/1/N:1,2,3,7,4,5,26,27,8,6,28,29,10,30,31,9,32,11,12,24,16,17,18,20,15,13,14,33,21,19,22,23,25,42,36,34,35,38,37,39,40,41/E:(1,2)(5,6)(11,12)(14,15)(26,27)(31,32)(40,41)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;;s3;;;d4;d5s13;s6;s7;s9d15;s8d9;d16;d11;s15s19;s13;s14;d21;;s16;s17s26;s24;s24;s28;s29;s20;s25s32;d10s19;d12s20;s11s12;s22s23s33;s25s30s31;d22;d23;d25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s36;/rC:4.1035,-10.8834,0;4.9723,-10.3767,0;;3.2275,-10.3894,0;4.9652,-9.3761,0;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;-.6419,-6.8856,0;-.8062,-8.4969,0;3.229,-9.3837,0;4.099,-8.8764,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;1.9312,-.584,0;.274,-7.2871,0;2.8446,-1.0154,0;2.4778,-8.713,0;3.8854,-7.8922,0;2.8523,-2.7654,0;2.8655,-5.7758,0;2.3292,1.193,0;3.3333,1.1944,0;3.722,-3.2591,0;1.987,-3.2667,0;3.7264,-4.2643,0;1.9914,-4.2719,0;1.1378,-6.7833,0;2.0017,-6.2795,0;1.2003,-1.2778,0;.1724,-8.2834,0;-1.3114,-7.6287,0;2.8833,-7.7912,0;2.8611,-4.7758,0;1.5006,-8.9251,0;4.5513,-7.1462,0;3.7337,-6.2719,0;6.6129,.3497,0;4.1071,-11.3834,0;5.4068,-10.6242,0;-.4785,.1449,0;2.7955,-10.6413,0;5.3973,-9.1244,0;4.3889,-1.736,0;.6239,1.1767,0;5.8217,-1.276,0;5.0185,1.2086,0;-.1333,-1.3258,0;-.7471,-6.3968,0;-1.0076,-8.9545,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.89,-2.7882,0;4.2148,-3.3433,0;1.4949,-3.3552,0;1.8148,-2.7973,0;4.2182,-4.1743,0;3.9013,-4.7327,0;1.8206,-4.7418,0;1.4988,-4.1862,0;.8859,-6.3514,0;1.3897,-7.2153,0;1.7498,-5.8476,0;-1.8088,-7.5772,0;

Duplicates CHEMBL100738_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100738_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100738_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100738_t0.sdf

Formula	C₃₃H₂₈ClN₅O₃
MW	578.07
InChIKey	DYOAIRZCSZTXNA-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	76
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.84
logP	4.7643
PSA	99.26
MR	166.622
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.46996
PM7_Total_Energy_ev	-6513.71335
PM7_Electronic_Energy_ev	-67999.45575
PM7_Dipole_Debye	8.29747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-1.263
PM7_COSMO_Area_square_ang	528.47
PM7_COSMO_Volue_cubic_ang	667.71
PM7_Electron_Affinity_ev	1.263
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-5.1335
PM7_Electronigativity_ev	5.1335
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	3.4043175623304482
OPENEYE_Name	2-[(1~{R})-2-[4-(13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-piperidyl]-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)C(C(=O)N3CCC(=C4c5ccc(cc5CCc6c4nccc6)Cl)CC3)Cc7c[nH]cn7
Canonical_SMILES	Clc1ccc2c(c1)CCc1c(/C/2=C/2CCN(CC2)C(=O)[C@H](N2C(=O)c3c(C2=O)cccc3)Cc2c[nH]cn2)nccc1
InChI	1/C33H28ClN5O3/c34-23-9-10-25-22(16-23)8-7-21-4-3-13-36-30(21)29(25)20-11-14-38(15-12-20)33(42)28(17-24-18-35-19-37-24)39-31(40)26-5-1-2-6-27(26)32(39)41/h1-6,9-10,13,16,18-19,28H,7-8,11-12,14-15,17H2,(H,35,37)/f/h35H
InChI_3D	1S/C33H28ClN5O3/c34-23-9-10-25-22(16-23)8-7-21-4-3-13-36-30(21)29(25)20-11-14-38(15-12-20)33(42)28(17-24-18-35-19-37-24)39-31(40)26-5-1-2-6-27(26)32(39)41/h1-6,9-10,13,16,18-19,28H,7-8,11-12,14-15,17H2,(H,35,37)/t28-/m1/s1
AuxInfo	1/1/N:1,2,3,7,4,5,26,27,8,6,28,29,10,30,31,9,32,11,12,24,16,17,18,20,15,13,14,33,21,19,22,23,25,42,36,34,35,38,37,39,40,41/E:(1,2)(5,6)(11,12)(14,15)(26,27)(31,32)(40,41)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;;s3;;;d4;d5s13;s6;s7;s9d15;s8d9;d16;d11;s15s19;s13;s14;d21;;s16;s17s26;s24;s24;s28;s29;s20;s25s32;d10s19;d12s20;s11s12;s22s23s33;s25s30s31;d22;d23;d25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s36;/rC:4.1035,-10.8834,0;4.9723,-10.3767,0;;3.2275,-10.3894,0;4.9652,-9.3761,0;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;-.6419,-6.8856,0;-.8062,-8.4969,0;3.229,-9.3837,0;4.099,-8.8764,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;1.9312,-.584,0;.274,-7.2871,0;2.8446,-1.0154,0;2.4778,-8.713,0;3.8854,-7.8922,0;2.8523,-2.7654,0;2.8655,-5.7758,0;2.3292,1.193,0;3.3333,1.1944,0;3.722,-3.2591,0;1.987,-3.2667,0;3.7264,-4.2643,0;1.9914,-4.2719,0;1.1378,-6.7833,0;2.0017,-6.2795,0;1.2003,-1.2778,0;.1724,-8.2834,0;-1.3114,-7.6287,0;2.8833,-7.7912,0;2.8611,-4.7758,0;1.5006,-8.9251,0;4.5513,-7.1462,0;3.7337,-6.2719,0;6.6129,.3497,0;4.1071,-11.3834,0;5.4068,-10.6242,0;-.4785,.1449,0;2.7955,-10.6413,0;5.3973,-9.1244,0;4.3889,-1.736,0;.6239,1.1767,0;5.8217,-1.276,0;5.0185,1.2086,0;-.1333,-1.3258,0;-.7471,-6.3968,0;-1.0076,-8.9545,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.89,-2.7882,0;4.2148,-3.3433,0;1.4949,-3.3552,0;1.8148,-2.7973,0;4.2182,-4.1743,0;3.9013,-4.7327,0;1.8206,-4.7418,0;1.4988,-4.1862,0;.8859,-6.3514,0;1.3897,-7.2153,0;1.7498,-5.8476,0;-1.8088,-7.5772,0;
Duplicates	CHEMBL100738_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100738_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100738_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100738_t0.sdf