CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100738_t1 (785)

Formula C₃₃H₂₈ClN₅O₃

MW 578.07

InChIKey IIPAVGNOWLSWFA-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 76

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.55

logP 5.9831

PSA 107.27

MR 168.257

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.64714

PM7_Total_Energy_ev -6511.97748

PM7_Electronic_Energy_ev -67192.13658

PM7_Dipole_Debye 4.19332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.395

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 526.94

PM7_COSMO_Volue_cubic_ang 657.88

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 7.395

PM7_Energy_Gap_ev 6.069

PM7_Global_Hardness_ev 3.0345

PM7_Global_Softness_ev 0.32954358213873786

PM7_Chemical_Potential_ev -4.3605

PM7_Electronigativity_ev 4.3605

PM7_Back_Donation_Energy_ev -0.758625

PM7_Electrophilicity_ev 3.132964285714286

OPENEYE_Name (~{Z})-1-[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]-2-(1,3-dihydroxyisoindol-2-yl)-3-(1~{H}-imidazol-5-yl)prop-2-en-1-one

SMILES c1ccc2c(c1)c(n(c2O)C(=Cc3cnc[nH]3)C(=O)N4CCC(=C5c6ccc(cc6CCc7c5nccc7)Cl)CC4)O

Canonical_SMILES Clc1ccc2c(c1)CCc1c(/C/2=C/2CCN(CC2)C(=O)/C(=C/c2cnc[nH]2)/n2c(O)c3c(c2O)cccc3)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/h1-6,9-10,13,16-19,40-41H,7-8,11-12,14-15H2,(H,35,37)/f/h37H

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/h1-6,9-10,13,16-19,40-41H,7-8,11-12,14-15H2,(H,35,37)/b28-17-

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:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d2;;d3;d6;;s3;;;s4;s5s13;s6;s7;s9d15;s8d9;d16;d11;s15s19;d13;d14;d21;;s16;s17s26;s24;s24;s28;s29;s20;s25w32;d10s19;s12s20;s11d12;s22s23s33;s25s30s31;s22;s23;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;s35;s39;s40;/rC:1.5233,-12.0675,0;2.5291,-12.0631,0;;1.0116,-11.2017,0;3.0232,-11.193,0;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;.1758,-8.0324,0;-1.3097,-7.3814,0;1.5157,-10.3315,0;2.5228,-10.3271,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;1.9312,-.584,0;.2729,-7.0371,0;2.8446,-1.0154,0;1.2006,-9.375,0;2.83,-9.368,0;2.8523,-2.7654,0;2.8688,-6.5257,0;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;1.1367,-6.5333,0;2.005,-7.0295,0;1.2003,-1.2778,0;-.6414,-6.6315,0;-.8027,-8.2453,0;2.0126,-8.7795,0;2.8611,-4.7758,0;.2482,-9.0701,0;3.7797,-9.0549,0;3.737,-7.0219,0;6.6129,.3497,0;1.2764,-12.5023,0;2.7815,-12.4947,0;-.4785,.1449,0;.5116,-11.2038,0;3.5232,-11.1911,0;4.3889,-1.736,0;.6239,1.1767,0;5.8217,-1.276,0;5.0185,1.2086,0;-.1333,-1.3258,0;.5494,-8.3647,0;-1.8072,-7.3322,0;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;1.1345,-6.0334,0;-.7469,-6.1428,0;-.1219,-9.4063,0;3.8816,-8.5654,0;

Duplicates CHEMBL100738_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100738_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100738_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100738_t1.sdf

Formula	C₃₃H₂₈ClN₅O₃
MW	578.07
InChIKey	IIPAVGNOWLSWFA-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	76
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.55
logP	5.9831
PSA	107.27
MR	168.257
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.64714
PM7_Total_Energy_ev	-6511.97748
PM7_Electronic_Energy_ev	-67192.13658
PM7_Dipole_Debye	4.19332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.395
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	526.94
PM7_COSMO_Volue_cubic_ang	657.88
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	7.395
PM7_Energy_Gap_ev	6.069
PM7_Global_Hardness_ev	3.0345
PM7_Global_Softness_ev	0.32954358213873786
PM7_Chemical_Potential_ev	-4.3605
PM7_Electronigativity_ev	4.3605
PM7_Back_Donation_Energy_ev	-0.758625
PM7_Electrophilicity_ev	3.132964285714286
OPENEYE_Name	(~{Z})-1-[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]-2-(1,3-dihydroxyisoindol-2-yl)-3-(1~{H}-imidazol-5-yl)prop-2-en-1-one
SMILES	c1ccc2c(c1)c(n(c2O)C(=Cc3cnc[nH]3)C(=O)N4CCC(=C5c6ccc(cc6CCc7c5nccc7)Cl)CC4)O
Canonical_SMILES	Clc1ccc2c(c1)CCc1c(/C/2=C/2CCN(CC2)C(=O)/C(=C/c2cnc[nH]2)/n2c(O)c3c(c2O)cccc3)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/h1-6,9-10,13,16-19,40-41H,7-8,11-12,14-15H2,(H,35,37)/f/h37H
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/h1-6,9-10,13,16-19,40-41H,7-8,11-12,14-15H2,(H,35,37)/b28-17-
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:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d2;;d3;d6;;s3;;;s4;s5s13;s6;s7;s9d15;s8d9;d16;d11;s15s19;d13;d14;d21;;s16;s17s26;s24;s24;s28;s29;s20;s25w32;d10s19;s12s20;s11d12;s22s23s33;s25s30s31;s22;s23;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;s35;s39;s40;/rC:1.5233,-12.0675,0;2.5291,-12.0631,0;;1.0116,-11.2017,0;3.0232,-11.193,0;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;.1758,-8.0324,0;-1.3097,-7.3814,0;1.5157,-10.3315,0;2.5228,-10.3271,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;1.9312,-.584,0;.2729,-7.0371,0;2.8446,-1.0154,0;1.2006,-9.375,0;2.83,-9.368,0;2.8523,-2.7654,0;2.8688,-6.5257,0;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;1.1367,-6.5333,0;2.005,-7.0295,0;1.2003,-1.2778,0;-.6414,-6.6315,0;-.8027,-8.2453,0;2.0126,-8.7795,0;2.8611,-4.7758,0;.2482,-9.0701,0;3.7797,-9.0549,0;3.737,-7.0219,0;6.6129,.3497,0;1.2764,-12.5023,0;2.7815,-12.4947,0;-.4785,.1449,0;.5116,-11.2038,0;3.5232,-11.1911,0;4.3889,-1.736,0;.6239,1.1767,0;5.8217,-1.276,0;5.0185,1.2086,0;-.1333,-1.3258,0;.5494,-8.3647,0;-1.8072,-7.3322,0;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;1.1345,-6.0334,0;-.7469,-6.1428,0;-.1219,-9.4063,0;3.8816,-8.5654,0;
Duplicates	CHEMBL100738_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100738_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100738_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100738_t1.sdf