CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106457_p0 (6804)

Formula C₂₄H₂₆ClN₅O₃

MW 467.95

InChIKey STQVCPJKSVZHHV-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.3184

PSA 73.15

MR 132.814

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.05478

PM7_Total_Energy_ev -5380.24956

PM7_Electronic_Energy_ev -47731.72482

PM7_Dipole_Debye 4.51291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.297

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 466.95

PM7_COSMO_Volue_cubic_ang 539.17

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 8.297

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -4.5445

PM7_Electronigativity_ev 4.5445

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 2.751829480346436

OPENEYE_Name ~{N}-(2-chloro-6-methyl-phenyl)-8-methoxy-7-(2-morpholinoethoxy)imidazo[1,5-a]quinoxalin-4-amine

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(c(cc4n2)OCCN5CCOCC5)OC)C

Canonical_SMILES COc1cc2c(cc1OCCN1CCOCC1)nc(c1n2cnc1)Nc1c(C)cccc1Cl

InChI 1/C24H26ClN5O3/c1-16-4-3-5-17(25)23(16)28-24-20-14-26-15-30(20)19-13-21(31-2)22(12-18(19)27-24)33-11-8-29-6-9-32-10-7-29/h3-5,12-15H,6-11H2,1-2H3,(H,27,28)/f/h28H

InChI_3D 1S/C24H26ClN5O3/c1-16-4-3-5-17(25)23(16)28-24-20-14-26-15-30(20)19-13-21(31-2)22(12-18(19)27-24)33-11-8-29-6-9-32-10-7-29/h3-5,12-15H,6-11H2,1-2H3,(H,27,28)

AuxInfo 1/1/N:21,22,1,2,3,17,18,23,19,20,24,4,5,6,7,8,14,9,10,15,13,12,11,16,33,25,26,29,28,27,31,30,32/E:(6,7)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;d5s9;d8;s4;s5d12;d3s11;d6;s15;;;s17;s18;s8;;;s23;s6d7;s9d16;s7s10s15;s17s18s23;s11s16;s19s20;s13s22;s12s24;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;/rC:4.3509,-3.5026,0;5.2139,-2.9973,0;3.4788,-3.0029,0;.8679,-.4978,0;.8679,1.5134,0;4.224,1.6775,0;2.814,2.4976,0;5.2135,-1.9973,0;1.7371,0,0;1.7358,1.0056,0;4.3413,-1.4975,0;;0,1.0056,0;3.4695,-1.9978,0;3.4726,1.0054,0;3.4748,.0022,0;.0072,-3.9975,0;-1.7278,-4,0;.0086,-5.0027,0;-1.7264,-5.0052,0;6.0786,-1.4957,0;-1.732,1.0006,0;-.8625,-2.5012,0;-.8639,-1.5012,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8611,-3.5012,0;4.341,-.4975,0;-.8582,-5.5116,0;-.8675,1.5031,0;-.8653,-.5012,0;2.6019,-1.5007,0;4.3533,-4.0026,0;5.6477,-3.2459,0;3.0473,-3.2556,0;.8677,-.9978,0;.8679,2.0134,0;4.7127,1.5719,0;2.4806,2.8702,0;.1766,-3.5271,0;.4998,-4.0831,0;-2.2202,-4.087,0;-1.8986,-3.53,0;.5007,-4.9142,0;.1821,-5.4716,0;-1.8986,-5.4746,0;-2.2188,-4.9181,0;5.8278,-1.0631,0;6.5112,-1.2449,0;6.3294,-1.9282,0;-1.9833,1.4329,0;-1.4808,.5683,0;-2.1643,.7493,0;-.3625,-2.5005,0;-1.3625,-2.5019,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;4.7739,-.2474,0;

Duplicates CHEMBL106457_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106457_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106457_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106457_p0.sdf

Formula	C₂₄H₂₆ClN₅O₃
MW	467.95
InChIKey	STQVCPJKSVZHHV-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.3184
PSA	73.15
MR	132.814
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.05478
PM7_Total_Energy_ev	-5380.24956
PM7_Electronic_Energy_ev	-47731.72482
PM7_Dipole_Debye	4.51291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.297
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	466.95
PM7_COSMO_Volue_cubic_ang	539.17
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	8.297
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-4.5445
PM7_Electronigativity_ev	4.5445
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	2.751829480346436
OPENEYE_Name	~{N}-(2-chloro-6-methyl-phenyl)-8-methoxy-7-(2-morpholinoethoxy)imidazo[1,5-a]quinoxalin-4-amine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(c(cc4n2)OCCN5CCOCC5)OC)C
Canonical_SMILES	COc1cc2c(cc1OCCN1CCOCC1)nc(c1n2cnc1)Nc1c(C)cccc1Cl
InChI	1/C24H26ClN5O3/c1-16-4-3-5-17(25)23(16)28-24-20-14-26-15-30(20)19-13-21(31-2)22(12-18(19)27-24)33-11-8-29-6-9-32-10-7-29/h3-5,12-15H,6-11H2,1-2H3,(H,27,28)/f/h28H
InChI_3D	1S/C24H26ClN5O3/c1-16-4-3-5-17(25)23(16)28-24-20-14-26-15-30(20)19-13-21(31-2)22(12-18(19)27-24)33-11-8-29-6-9-32-10-7-29/h3-5,12-15H,6-11H2,1-2H3,(H,27,28)
AuxInfo	1/1/N:21,22,1,2,3,17,18,23,19,20,24,4,5,6,7,8,14,9,10,15,13,12,11,16,33,25,26,29,28,27,31,30,32/E:(6,7)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;d5s9;d8;s4;s5d12;d3s11;d6;s15;;;s17;s18;s8;;;s23;s6d7;s9d16;s7s10s15;s17s18s23;s11s16;s19s20;s13s22;s12s24;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;/rC:4.3509,-3.5026,0;5.2139,-2.9973,0;3.4788,-3.0029,0;.8679,-.4978,0;.8679,1.5134,0;4.224,1.6775,0;2.814,2.4976,0;5.2135,-1.9973,0;1.7371,0,0;1.7358,1.0056,0;4.3413,-1.4975,0;;0,1.0056,0;3.4695,-1.9978,0;3.4726,1.0054,0;3.4748,.0022,0;.0072,-3.9975,0;-1.7278,-4,0;.0086,-5.0027,0;-1.7264,-5.0052,0;6.0786,-1.4957,0;-1.732,1.0006,0;-.8625,-2.5012,0;-.8639,-1.5012,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8611,-3.5012,0;4.341,-.4975,0;-.8582,-5.5116,0;-.8675,1.5031,0;-.8653,-.5012,0;2.6019,-1.5007,0;4.3533,-4.0026,0;5.6477,-3.2459,0;3.0473,-3.2556,0;.8677,-.9978,0;.8679,2.0134,0;4.7127,1.5719,0;2.4806,2.8702,0;.1766,-3.5271,0;.4998,-4.0831,0;-2.2202,-4.087,0;-1.8986,-3.53,0;.5007,-4.9142,0;.1821,-5.4716,0;-1.8986,-5.4746,0;-2.2188,-4.9181,0;5.8278,-1.0631,0;6.5112,-1.2449,0;6.3294,-1.9282,0;-1.9833,1.4329,0;-1.4808,.5683,0;-2.1643,.7493,0;-.3625,-2.5005,0;-1.3625,-2.5019,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;4.7739,-.2474,0;
Duplicates	CHEMBL106457_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106457_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106457_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106457_p0.sdf