CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106378 (6712)

Formula C₁₈H₁₅ClN₄O

MW 338.8

InChIKey NWSYOBUIPKAVEH-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.6695

PSA 51.45

MR 96.5047

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.58098

PM7_Total_Energy_ev -3718.79536

PM7_Electronic_Energy_ev -28445.93476

PM7_Dipole_Debye 2.94076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 334.76

PM7_COSMO_Volue_cubic_ang 383.27

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -4.6005

PM7_Electronigativity_ev 4.6005

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 2.695097446835604

OPENEYE_Name ~{N}-(2-chloro-6-methyl-phenyl)-9-methoxy-imidazo[1,5-a]quinoxalin-4-amine

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4c(n2)cccc4OC)C

Canonical_SMILES COc1cccc2c1n1cncc1c(n2)Nc1c(C)cccc1Cl

InChI 1/C18H15ClN4O/c1-11-5-3-6-12(19)16(11)22-18-14-9-20-10-23(14)17-13(21-18)7-4-8-15(17)24-2/h3-10H,1-2H3,(H,21,22)/f/h22H

InChI_3D 1S/C18H15ClN4O/c1-11-5-3-6-12(19)16(11)22-18-14-9-20-10-23(14)17-13(21-18)7-4-8-15(17)24-2/h3-10H,1-2H3,(H,21,22)

AuxInfo 1/1/N:17,18,1,2,3,6,4,5,7,8,9,14,10,15,13,12,11,16,24,19,20,22,21,23/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;s3;s4;d10;d9;d5s11;d6s12;d7;s15;s9;;s7d8;s10d16;s8s11s15;s12s16;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s22;/rC:4.3509,-3.5026,0;;5.2139,-2.9973,0;.8679,-.4978,0;0,1.0056,0;3.4788,-3.0029,0;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;.8679,1.5134,0;3.4695,-1.9978,0;3.4726,1.0054,0;3.4748,.0022,0;6.0786,-1.4957,0;.0019,3.0134,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;.8679,2.5134,0;2.6019,-1.5007,0;4.3533,-4.0026,0;-.4327,-.2506,0;5.6477,-3.2459,0;.8677,-.9978,0;-.4337,1.2543,0;3.0473,-3.2556,0;4.7127,1.5719,0;2.4806,2.8702,0;5.8278,-1.0631,0;6.3294,-1.9282,0;6.5112,-1.2449,0;.2519,3.4464,0;-.2481,2.5804,0;-.4311,3.2634,0;4.7739,-.2474,0;

Duplicates CHEMBL106378

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106378.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106378.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106378.sdf

Formula	C₁₈H₁₅ClN₄O
MW	338.8
InChIKey	NWSYOBUIPKAVEH-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.6695
PSA	51.45
MR	96.5047
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.58098
PM7_Total_Energy_ev	-3718.79536
PM7_Electronic_Energy_ev	-28445.93476
PM7_Dipole_Debye	2.94076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	334.76
PM7_COSMO_Volue_cubic_ang	383.27
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-4.6005
PM7_Electronigativity_ev	4.6005
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	2.695097446835604
OPENEYE_Name	~{N}-(2-chloro-6-methyl-phenyl)-9-methoxy-imidazo[1,5-a]quinoxalin-4-amine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4c(n2)cccc4OC)C
Canonical_SMILES	COc1cccc2c1n1cncc1c(n2)Nc1c(C)cccc1Cl
InChI	1/C18H15ClN4O/c1-11-5-3-6-12(19)16(11)22-18-14-9-20-10-23(14)17-13(21-18)7-4-8-15(17)24-2/h3-10H,1-2H3,(H,21,22)/f/h22H
InChI_3D	1S/C18H15ClN4O/c1-11-5-3-6-12(19)16(11)22-18-14-9-20-10-23(14)17-13(21-18)7-4-8-15(17)24-2/h3-10H,1-2H3,(H,21,22)
AuxInfo	1/1/N:17,18,1,2,3,6,4,5,7,8,9,14,10,15,13,12,11,16,24,19,20,22,21,23/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;s3;s4;d10;d9;d5s11;d6s12;d7;s15;s9;;s7d8;s10d16;s8s11s15;s12s16;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s22;/rC:4.3509,-3.5026,0;;5.2139,-2.9973,0;.8679,-.4978,0;0,1.0056,0;3.4788,-3.0029,0;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;.8679,1.5134,0;3.4695,-1.9978,0;3.4726,1.0054,0;3.4748,.0022,0;6.0786,-1.4957,0;.0019,3.0134,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;.8679,2.5134,0;2.6019,-1.5007,0;4.3533,-4.0026,0;-.4327,-.2506,0;5.6477,-3.2459,0;.8677,-.9978,0;-.4337,1.2543,0;3.0473,-3.2556,0;4.7127,1.5719,0;2.4806,2.8702,0;5.8278,-1.0631,0;6.3294,-1.9282,0;6.5112,-1.2449,0;.2519,3.4464,0;-.2481,2.5804,0;-.4311,3.2634,0;4.7739,-.2474,0;
Duplicates	CHEMBL106378
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106378.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106378.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106378.sdf