CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100302 (325)

Formula C₂₉H₂₄ClN₃O₃

MW 497.98

InChIKey NWJZXJKHQUFLNQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 4.4299

PSA 70.58

MR 145.182

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.0476

PM7_Total_Energy_ev -5596.58312

PM7_Electronic_Energy_ev -51228.33824

PM7_Dipole_Debye 5.07573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -1.329

PM7_COSMO_Area_square_ang 472.98

PM7_COSMO_Volue_cubic_ang 571.23

PM7_Electron_Affinity_ev 1.329

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -5.2485

PM7_Electronigativity_ev 5.2485

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 3.514064580941447

OPENEYE_Name 2-[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]-2-oxo-ethyl]isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)CC(=O)N3CCC(=C4c5ccc(cc5CCc6c4nccc6)Cl)CC3

Canonical_SMILES Clc1ccc2c(c1)CCc1c(C2=C2CCN(CC2)C(=O)CN2C(=O)c3c(C2=O)cccc3)nccc1

InChI 1/C29H24ClN3O3/c30-21-9-10-22-20(16-21)8-7-19-4-3-13-31-27(19)26(22)18-11-14-32(15-12-18)25(34)17-33-28(35)23-5-1-2-6-24(23)29(33)36/h1-6,9-10,13,16H,7-8,11-12,14-15,17H2

InChI_3D 1S/C29H24ClN3O3/c30-21-9-10-22-20(16-21)8-7-19-4-3-13-31-27(19)26(22)18-11-14-32(15-12-18)25(34)17-33-28(35)23-5-1-2-6-24(23)29(33)36/h1-6,9-10,13,16H,7-8,11-12,14-15,17H2

AuxInfo 1/0/N:1,2,3,7,4,5,23,24,8,6,25,26,10,27,28,9,29,21,14,15,16,13,11,12,22,18,17,19,20,36,30,32,31,35,33,34/E:(1,2)(5,6)(11,12)(14,15)(23,24)(28,29)(35,36)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;;s3;d4;d5s11;s6;s7;s9d13;s8d9;d14;s13s17;s11;s12;d18;;s14;s15s23;s21;s21;s25;s26;s22;d10s17;s19s20s29;s22s27s28;d19;d20;d22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:-1.9543,-8.0035,0;-1.4476,-8.8724,0;;-1.4603,-7.1275,0;-.447,-8.8652,0;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;-.4546,-7.129,0;.0527,-7.999,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;.2161,-6.3779,0;1.0369,-7.7854,0;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;2.0017,-6.2795,0;1.2003,-1.2778,0;1.1378,-6.7833,0;2.8611,-4.7758,0;.004,-5.4006,0;1.7829,-8.4514,0;3.7337,-6.2719,0;6.6129,.3497,0;-2.4543,-8.0071,0;-1.6951,-9.3068,0;-.4785,.1449,0;-1.7122,-6.6956,0;-.1954,-9.2973,0;4.3889,-1.736,0;.6239,1.1767,0;5.8217,-1.276,0;5.0185,1.2086,0;-.1333,-1.3258,0;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;2.2536,-6.7115,0;1.7498,-5.8476,0;

Duplicates CHEMBL100302

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100302.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100302.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100302.sdf

Formula	C₂₉H₂₄ClN₃O₃
MW	497.98
InChIKey	NWJZXJKHQUFLNQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	4.4299
PSA	70.58
MR	145.182
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.0476
PM7_Total_Energy_ev	-5596.58312
PM7_Electronic_Energy_ev	-51228.33824
PM7_Dipole_Debye	5.07573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-1.329
PM7_COSMO_Area_square_ang	472.98
PM7_COSMO_Volue_cubic_ang	571.23
PM7_Electron_Affinity_ev	1.329
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-5.2485
PM7_Electronigativity_ev	5.2485
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	3.514064580941447
OPENEYE_Name	2-[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]-2-oxo-ethyl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)CC(=O)N3CCC(=C4c5ccc(cc5CCc6c4nccc6)Cl)CC3
Canonical_SMILES	Clc1ccc2c(c1)CCc1c(C2=C2CCN(CC2)C(=O)CN2C(=O)c3c(C2=O)cccc3)nccc1
InChI	1/C29H24ClN3O3/c30-21-9-10-22-20(16-21)8-7-19-4-3-13-31-27(19)26(22)18-11-14-32(15-12-18)25(34)17-33-28(35)23-5-1-2-6-24(23)29(33)36/h1-6,9-10,13,16H,7-8,11-12,14-15,17H2
InChI_3D	1S/C29H24ClN3O3/c30-21-9-10-22-20(16-21)8-7-19-4-3-13-31-27(19)26(22)18-11-14-32(15-12-18)25(34)17-33-28(35)23-5-1-2-6-24(23)29(33)36/h1-6,9-10,13,16H,7-8,11-12,14-15,17H2
AuxInfo	1/0/N:1,2,3,7,4,5,23,24,8,6,25,26,10,27,28,9,29,21,14,15,16,13,11,12,22,18,17,19,20,36,30,32,31,35,33,34/E:(1,2)(5,6)(11,12)(14,15)(23,24)(28,29)(35,36)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;;s3;d4;d5s11;s6;s7;s9d13;s8d9;d14;s13s17;s11;s12;d18;;s14;s15s23;s21;s21;s25;s26;s22;d10s17;s19s20s29;s22s27s28;d19;d20;d22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:-1.9543,-8.0035,0;-1.4476,-8.8724,0;;-1.4603,-7.1275,0;-.447,-8.8652,0;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;-.4546,-7.129,0;.0527,-7.999,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;.2161,-6.3779,0;1.0369,-7.7854,0;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;2.0017,-6.2795,0;1.2003,-1.2778,0;1.1378,-6.7833,0;2.8611,-4.7758,0;.004,-5.4006,0;1.7829,-8.4514,0;3.7337,-6.2719,0;6.6129,.3497,0;-2.4543,-8.0071,0;-1.6951,-9.3068,0;-.4785,.1449,0;-1.7122,-6.6956,0;-.1954,-9.2973,0;4.3889,-1.736,0;.6239,1.1767,0;5.8217,-1.276,0;5.0185,1.2086,0;-.1333,-1.3258,0;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;2.2536,-6.7115,0;1.7498,-5.8476,0;
Duplicates	CHEMBL100302
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100302.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100302.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100302.sdf