CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106213_p0 (6531)

Formula C₂₃H₂₇ClN₆O

MW 438.96

InChIKey RLWBKJAKBDHDLB-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 5.0244

PSA 66.72

MR 128.093

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.76208

PM7_Total_Energy_ev -4867.42405

PM7_Electronic_Energy_ev -43722.59171

PM7_Dipole_Debye 4.36177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.948

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 454.2

PM7_COSMO_Volue_cubic_ang 525.13

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 7.948

PM7_Energy_Gap_ev 7.365

PM7_Global_Hardness_ev 3.6825

PM7_Global_Softness_ev 0.27155465037338766

PM7_Chemical_Potential_ev -4.2655

PM7_Electronigativity_ev 4.2655

PM7_Back_Donation_Energy_ev -0.920625

PM7_Electrophilicity_ev 2.47039921928038

OPENEYE_Name ~{N}4-(2-chloro-6-methyl-phenyl)-~{N}7-[2-(dimethylamino)ethyl]-8-methoxy-1-methyl-imidazo[1,5-a]quinoxaline-4,7-diamine

SMILES c1cc(c(c(c1)Cl)Nc2c3cnc(n3c4cc(c(cc4n2)NCCN(C)C)OC)C)C

Canonical_SMILES COc1cc2c(cc1NCCN(C)C)nc(c1n2c(C)nc1)Nc1c(C)cccc1Cl

InChI 1/C23H27ClN6O/c1-14-7-6-8-16(24)22(14)28-23-20-13-26-15(2)30(20)19-12-21(31-5)18(11-17(19)27-23)25-9-10-29(3)4/h6-8,11-13,25H,9-10H2,1-5H3,(H,27,28)/f/h28H

InChI_3D 1S/C23H27ClN6O/c1-14-7-6-8-16(24)22(14)28-23-20-13-26-15(2)30(20)19-12-21(31-5)18(11-17(19)27-23)25-9-10-29(3)4/h6-8,11-13,25H,9-10H2,1-5H3,(H,27,28)

AuxInfo 1/1/N:17,18,19,20,21,1,2,3,22,23,4,5,6,7,15,13,8,10,9,14,12,11,16,31,28,24,25,27,29,26,30/E:(3,4)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5s8;s4;d7;s5d10;d3s11;d6;;s14;s7;s15;;;;;s22;s6d15;s8d16;s9s14s15;s11s16;s10s22;s19s20s23;s12s21;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;s28;/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;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;2.814,2.4976,0;3.4748,.0022,0;6.0786,-1.4957,0;2.1472,3.2429,0;.0057,-4,0;-1.7264,-4.0025,0;-1.732,1.0006,0;-.8639,-1.5012,0;-.8625,-2.5012,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8653,-.5012,0;-.8611,-3.5012,0;-.8675,1.5031,0;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;5.8278,-1.0631,0;6.5112,-1.2449,0;6.3294,-1.9282,0;2.5199,3.5763,0;1.7746,2.9095,0;1.8139,3.6155,0;-.2437,-4.4334,0;.2551,-3.5666,0;.439,-4.2494,0;-1.4758,-4.4351,0;-1.977,-3.5698,0;-2.159,-4.2531,0;-1.9833,1.4329,0;-1.4808,.5683,0;-2.1643,.7493,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;-.3625,-2.5005,0;-1.3625,-2.5019,0;4.7739,-.2474,0;-1.2987,-.2518,0;

Duplicates CHEMBL106213_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106213_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106213_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106213_p0.sdf

Formula	C₂₃H₂₇ClN₆O
MW	438.96
InChIKey	RLWBKJAKBDHDLB-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	5.0244
PSA	66.72
MR	128.093
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.76208
PM7_Total_Energy_ev	-4867.42405
PM7_Electronic_Energy_ev	-43722.59171
PM7_Dipole_Debye	4.36177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.948
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	454.2
PM7_COSMO_Volue_cubic_ang	525.13
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	7.948
PM7_Energy_Gap_ev	7.365
PM7_Global_Hardness_ev	3.6825
PM7_Global_Softness_ev	0.27155465037338766
PM7_Chemical_Potential_ev	-4.2655
PM7_Electronigativity_ev	4.2655
PM7_Back_Donation_Energy_ev	-0.920625
PM7_Electrophilicity_ev	2.47039921928038
OPENEYE_Name	~{N}4-(2-chloro-6-methyl-phenyl)-~{N}7-[2-(dimethylamino)ethyl]-8-methoxy-1-methyl-imidazo[1,5-a]quinoxaline-4,7-diamine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cnc(n3c4cc(c(cc4n2)NCCN(C)C)OC)C)C
Canonical_SMILES	COc1cc2c(cc1NCCN(C)C)nc(c1n2c(C)nc1)Nc1c(C)cccc1Cl
InChI	1/C23H27ClN6O/c1-14-7-6-8-16(24)22(14)28-23-20-13-26-15(2)30(20)19-12-21(31-5)18(11-17(19)27-23)25-9-10-29(3)4/h6-8,11-13,25H,9-10H2,1-5H3,(H,27,28)/f/h28H
InChI_3D	1S/C23H27ClN6O/c1-14-7-6-8-16(24)22(14)28-23-20-13-26-15(2)30(20)19-12-21(31-5)18(11-17(19)27-23)25-9-10-29(3)4/h6-8,11-13,25H,9-10H2,1-5H3,(H,27,28)
AuxInfo	1/1/N:17,18,19,20,21,1,2,3,22,23,4,5,6,7,15,13,8,10,9,14,12,11,16,31,28,24,25,27,29,26,30/E:(3,4)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5s8;s4;d7;s5d10;d3s11;d6;;s14;s7;s15;;;;;s22;s6d15;s8d16;s9s14s15;s11s16;s10s22;s19s20s23;s12s21;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;s28;/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;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;2.814,2.4976,0;3.4748,.0022,0;6.0786,-1.4957,0;2.1472,3.2429,0;.0057,-4,0;-1.7264,-4.0025,0;-1.732,1.0006,0;-.8639,-1.5012,0;-.8625,-2.5012,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8653,-.5012,0;-.8611,-3.5012,0;-.8675,1.5031,0;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;5.8278,-1.0631,0;6.5112,-1.2449,0;6.3294,-1.9282,0;2.5199,3.5763,0;1.7746,2.9095,0;1.8139,3.6155,0;-.2437,-4.4334,0;.2551,-3.5666,0;.439,-4.2494,0;-1.4758,-4.4351,0;-1.977,-3.5698,0;-2.159,-4.2531,0;-1.9833,1.4329,0;-1.4808,.5683,0;-2.1643,.7493,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;-.3625,-2.5005,0;-1.3625,-2.5019,0;4.7739,-.2474,0;-1.2987,-.2518,0;
Duplicates	CHEMBL106213_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106213_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106213_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106213_p0.sdf