CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108362_p7 (8932)

Formula C₂₂H₂₆ClN₆O

MW 425.94

InChIKey XZWDOPOZRGQDBO-DCUUBVRDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.2989

PSA 67.92

MR 124.385

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.84963

PM7_Total_Energy_ev -4724.13951

PM7_Electronic_Energy_ev -41420.36168

PM7_Dipole_Debye 30.10698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.984

PM7_LUMO_Energy_ev -4.356

PM7_COSMO_Area_square_ang 443.19

PM7_COSMO_Volue_cubic_ang 507.63

PM7_Electron_Affinity_ev 4.356

PM7_Ionization_Energy_ev 9.984

PM7_Energy_Gap_ev 5.628

PM7_Global_Hardness_ev 2.814

PM7_Global_Softness_ev 0.35536602700781805

PM7_Chemical_Potential_ev -7.17

PM7_Electronigativity_ev 7.17

PM7_Back_Donation_Energy_ev -0.7035

PM7_Electrophilicity_ev 9.134488272921109

OPENEYE_Name 2-[[4-(2-chloro-6-methyl-anilino)-8-methoxy-imidazo[1,5-a]quinoxalin-7-yl]amino]ethyl-dimethyl-ammonium

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(c(cc4n2)NCC[NH+](C)C)OC)C

Canonical_SMILES COc1cc2c(cc1NCC[NH+](C)C)nc(c1n2cnc1)Nc1c(C)cccc1Cl

InChI 1/C22H25ClN6O/c1-14-6-5-7-15(23)21(14)27-22-19-12-24-13-29(19)18-11-20(30-4)17(10-16(18)26-22)25-8-9-28(2)3/h5-7,10-13,25H,8-9H2,1-4H3,(H,26,27)/p+1/fC22H26ClN6O/h27-28H/q+1

InChI_3D 1S/C22H25ClN6O/c1-14-6-5-7-15(23)21(14)27-22-19-12-24-13-29(19)18-11-20(30-4)17(10-16(18)26-22)25-8-9-28(2)3/h5-7,10-13,25H,8-9H2,1-4H3,(H,26,27)/p+1

AuxInfo 1/1/N:17,18,19,20,1,2,3,21,22,4,5,6,7,8,14,9,11,10,15,13,12,16,30,23,27,24,26,28,25,29/E:(2,3)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;d5s9;s4;d8;s5d11;d3s12;d6;s15;s8;;;;;s21;s6d7;s9d16;s7s10s15;s12s16;s11s21;s18s19s22;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s26;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;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;6.0786,-1.4957,0;-.51,-3.8757,0;-1.5086,-4.8771,0;-1.732,1.0006,0;-1.5129,-1.8772,0;-1.5115,-2.8772,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-1.5143,-.8772,0;-1.51,-3.8771,0;-.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;2.4806,2.8702,0;5.8278,-1.0631,0;6.5112,-1.2449,0;6.3294,-1.9282,0;-.5107,-3.3757,0;-.5093,-4.3757,0;-.01,-3.875,0;-1.0086,-4.8764,0;-2.0086,-4.8779,0;-1.5079,-5.3771,0;-1.9833,1.4329,0;-1.4808,.5683,0;-2.1643,.7493,0;-2.0129,-1.8779,0;-1.0129,-1.8764,0;-1.0115,-2.8764,0;-2.0115,-2.8779,0;4.7739,-.2474,0;-1.9477,-.6278,0;-2.01,-3.8779,0;

Duplicates CHEMBL108362_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108362_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108362_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108362_p7.sdf

Formula	C₂₂H₂₆ClN₆O
MW	425.94
InChIKey	XZWDOPOZRGQDBO-DCUUBVRDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.2989
PSA	67.92
MR	124.385
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.84963
PM7_Total_Energy_ev	-4724.13951
PM7_Electronic_Energy_ev	-41420.36168
PM7_Dipole_Debye	30.10698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.984
PM7_LUMO_Energy_ev	-4.356
PM7_COSMO_Area_square_ang	443.19
PM7_COSMO_Volue_cubic_ang	507.63
PM7_Electron_Affinity_ev	4.356
PM7_Ionization_Energy_ev	9.984
PM7_Energy_Gap_ev	5.628
PM7_Global_Hardness_ev	2.814
PM7_Global_Softness_ev	0.35536602700781805
PM7_Chemical_Potential_ev	-7.17
PM7_Electronigativity_ev	7.17
PM7_Back_Donation_Energy_ev	-0.7035
PM7_Electrophilicity_ev	9.134488272921109
OPENEYE_Name	2-[[4-(2-chloro-6-methyl-anilino)-8-methoxy-imidazo[1,5-a]quinoxalin-7-yl]amino]ethyl-dimethyl-ammonium
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(c(cc4n2)NCC[NH+](C)C)OC)C
Canonical_SMILES	COc1cc2c(cc1NCC[NH+](C)C)nc(c1n2cnc1)Nc1c(C)cccc1Cl
InChI	1/C22H25ClN6O/c1-14-6-5-7-15(23)21(14)27-22-19-12-24-13-29(19)18-11-20(30-4)17(10-16(18)26-22)25-8-9-28(2)3/h5-7,10-13,25H,8-9H2,1-4H3,(H,26,27)/p+1/fC22H26ClN6O/h27-28H/q+1
InChI_3D	1S/C22H25ClN6O/c1-14-6-5-7-15(23)21(14)27-22-19-12-24-13-29(19)18-11-20(30-4)17(10-16(18)26-22)25-8-9-28(2)3/h5-7,10-13,25H,8-9H2,1-4H3,(H,26,27)/p+1
AuxInfo	1/1/N:17,18,19,20,1,2,3,21,22,4,5,6,7,8,14,9,11,10,15,13,12,16,30,23,27,24,26,28,25,29/E:(2,3)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;d5s9;s4;d8;s5d11;d3s12;d6;s15;s8;;;;;s21;s6d7;s9d16;s7s10s15;s12s16;s11s21;s18s19s22;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s26;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;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;6.0786,-1.4957,0;-.51,-3.8757,0;-1.5086,-4.8771,0;-1.732,1.0006,0;-1.5129,-1.8772,0;-1.5115,-2.8772,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-1.5143,-.8772,0;-1.51,-3.8771,0;-.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;2.4806,2.8702,0;5.8278,-1.0631,0;6.5112,-1.2449,0;6.3294,-1.9282,0;-.5107,-3.3757,0;-.5093,-4.3757,0;-.01,-3.875,0;-1.0086,-4.8764,0;-2.0086,-4.8779,0;-1.5079,-5.3771,0;-1.9833,1.4329,0;-1.4808,.5683,0;-2.1643,.7493,0;-2.0129,-1.8779,0;-1.0129,-1.8764,0;-1.0115,-2.8764,0;-2.0115,-2.8779,0;4.7739,-.2474,0;-1.9477,-.6278,0;-2.01,-3.8779,0;
Duplicates	CHEMBL108362_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108362_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108362_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108362_p7.sdf