CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106654_p7 (7038)

Formula C₂₃H₂₆ClN₆O

MW 437.95

InChIKey UDYOEGZFPHBITI-HNTBUNSGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.6301

PSA 67.92

MR 130.098

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 225.31703

PM7_Total_Energy_ev -4846.98117

PM7_Electronic_Energy_ev -41735.4372

PM7_Dipole_Debye 29.92074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.964

PM7_LUMO_Energy_ev -4.448

PM7_COSMO_Area_square_ang 446.83

PM7_COSMO_Volue_cubic_ang 514.18

PM7_Electron_Affinity_ev 4.448

PM7_Ionization_Energy_ev 9.964

PM7_Energy_Gap_ev 5.516

PM7_Global_Hardness_ev 2.758

PM7_Global_Softness_ev 0.36258158085569253

PM7_Chemical_Potential_ev -7.206

PM7_Electronigativity_ev 7.206

PM7_Back_Donation_Energy_ev -0.6895

PM7_Electrophilicity_ev 9.413784626540972

OPENEYE_Name ~{N}4-(2-chloro-6-methyl-phenyl)-~{N}8-(2-morpholin-4-ium-4-ylethyl)imidazo[1,5-a]quinoxaline-4,8-diamine

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)NCC[NH+]5CCOCC5)C

Canonical_SMILES Cc1cccc(c1Nc1nc2ccc(cc2n2c1cnc2)NCC[NH+]1CCOCC1)Cl

InChI 1/C23H25ClN6O/c1-16-3-2-4-18(24)22(16)28-23-21-14-25-15-30(21)20-13-17(5-6-19(20)27-23)26-7-8-29-9-11-31-12-10-29/h2-6,13-15,26H,7-12H2,1H3,(H,27,28)/p+1/fC23H26ClN6O/h28-29H/q+1

InChI_3D 1S/C23H25ClN6O/c1-16-3-2-4-18(24)22(16)28-23-21-14-25-15-30(21)20-13-17(5-6-19(20)27-23)26-7-8-29-9-11-31-12-10-29/h2-6,13-15,26H,7-12H2,1H3,(H,27,28)/p+1

AuxInfo 1/1/N:21,1,2,5,4,3,23,22,17,18,19,20,6,7,8,9,12,14,10,11,15,13,16,31,24,29,25,28,27,26,30/E:(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;;;s17;s18;s9;;s22;s7d8;s10d16;s8s11s15;s17s18s22;s13s16;s12s23;s19s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s29;s27;/rC:4.3512,-4.2526,0;5.2141,-3.7473,0;.8679,-.4978,0;;3.479,-3.7529,0;.8679,1.5134,0;4.224,1.6775,0;2.814,2.4976,0;5.2137,-2.7473,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;4.3416,-2.2475,0;3.4698,-2.7478,0;3.4726,1.0054,0;3.4748,.0022,0;-4.7472,-1.1517,0;-4.4526,.5581,0;-5.7378,-.981,0;-5.4432,.7288,0;6.0789,-2.2457,0;-2.5966,.4981,0;-1.732,1.0006,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-4.1096,-.3813,0;4.341,-.4975,0;-.8675,1.5031,0;-6.0908,-.0398,0;2.6021,-2.2507,0;4.3536,-4.7526,0;5.648,-3.9959,0;.8677,-.9978,0;-.4327,-.2506,0;3.0476,-4.0056,0;.8679,2.0134,0;4.7127,1.5719,0;2.4806,2.8702,0;-4.3128,-1.3992,0;-4.916,-1.6224,0;-4.454,1.0581,0;-3.9603,.6459,0;-5.7349,-1.481,0;-6.2295,-1.0716,0;-5.8761,.9789,0;-5.273,1.199,0;5.8281,-1.8131,0;6.3296,-2.6782,0;6.5114,-1.9949,0;-2.3454,.0658,0;-2.8479,.9304,0;-1.9833,1.4329,0;-1.4808,.5683,0;4.7739,-.2474,0;-.8689,2.0031,0;-3.7864,-.7628,0;

Duplicates CHEMBL106654_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106654_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106654_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106654_p7.sdf

Formula	C₂₃H₂₆ClN₆O
MW	437.95
InChIKey	UDYOEGZFPHBITI-HNTBUNSGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.6301
PSA	67.92
MR	130.098
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	225.31703
PM7_Total_Energy_ev	-4846.98117
PM7_Electronic_Energy_ev	-41735.4372
PM7_Dipole_Debye	29.92074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.964
PM7_LUMO_Energy_ev	-4.448
PM7_COSMO_Area_square_ang	446.83
PM7_COSMO_Volue_cubic_ang	514.18
PM7_Electron_Affinity_ev	4.448
PM7_Ionization_Energy_ev	9.964
PM7_Energy_Gap_ev	5.516
PM7_Global_Hardness_ev	2.758
PM7_Global_Softness_ev	0.36258158085569253
PM7_Chemical_Potential_ev	-7.206
PM7_Electronigativity_ev	7.206
PM7_Back_Donation_Energy_ev	-0.6895
PM7_Electrophilicity_ev	9.413784626540972
OPENEYE_Name	~{N}4-(2-chloro-6-methyl-phenyl)-~{N}8-(2-morpholin-4-ium-4-ylethyl)imidazo[1,5-a]quinoxaline-4,8-diamine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)NCC[NH+]5CCOCC5)C
Canonical_SMILES	Cc1cccc(c1Nc1nc2ccc(cc2n2c1cnc2)NCC[NH+]1CCOCC1)Cl
InChI	1/C23H25ClN6O/c1-16-3-2-4-18(24)22(16)28-23-21-14-25-15-30(21)20-13-17(5-6-19(20)27-23)26-7-8-29-9-11-31-12-10-29/h2-6,13-15,26H,7-12H2,1H3,(H,27,28)/p+1/fC23H26ClN6O/h28-29H/q+1
InChI_3D	1S/C23H25ClN6O/c1-16-3-2-4-18(24)22(16)28-23-21-14-25-15-30(21)20-13-17(5-6-19(20)27-23)26-7-8-29-9-11-31-12-10-29/h2-6,13-15,26H,7-12H2,1H3,(H,27,28)/p+1
AuxInfo	1/1/N:21,1,2,5,4,3,23,22,17,18,19,20,6,7,8,9,12,14,10,11,15,13,16,31,24,29,25,28,27,26,30/E:(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;;;s17;s18;s9;;s22;s7d8;s10d16;s8s11s15;s17s18s22;s13s16;s12s23;s19s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s29;s27;/rC:4.3512,-4.2526,0;5.2141,-3.7473,0;.8679,-.4978,0;;3.479,-3.7529,0;.8679,1.5134,0;4.224,1.6775,0;2.814,2.4976,0;5.2137,-2.7473,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;4.3416,-2.2475,0;3.4698,-2.7478,0;3.4726,1.0054,0;3.4748,.0022,0;-4.7472,-1.1517,0;-4.4526,.5581,0;-5.7378,-.981,0;-5.4432,.7288,0;6.0789,-2.2457,0;-2.5966,.4981,0;-1.732,1.0006,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-4.1096,-.3813,0;4.341,-.4975,0;-.8675,1.5031,0;-6.0908,-.0398,0;2.6021,-2.2507,0;4.3536,-4.7526,0;5.648,-3.9959,0;.8677,-.9978,0;-.4327,-.2506,0;3.0476,-4.0056,0;.8679,2.0134,0;4.7127,1.5719,0;2.4806,2.8702,0;-4.3128,-1.3992,0;-4.916,-1.6224,0;-4.454,1.0581,0;-3.9603,.6459,0;-5.7349,-1.481,0;-6.2295,-1.0716,0;-5.8761,.9789,0;-5.273,1.199,0;5.8281,-1.8131,0;6.3296,-2.6782,0;6.5114,-1.9949,0;-2.3454,.0658,0;-2.8479,.9304,0;-1.9833,1.4329,0;-1.4808,.5683,0;4.7739,-.2474,0;-.8689,2.0031,0;-3.7864,-.7628,0;
Duplicates	CHEMBL106654_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106654_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106654_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106654_p7.sdf