CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110394_p7 (11236)

Formula C₂₂H₂₆ClN₆

MW 409.94

InChIKey UEPVNPWNWIQJIK-NRCDAXFKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 3.6804

PSA 58.69

MR 122.7

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 241.11414

PM7_Total_Energy_ev -4429.6336

PM7_Electronic_Energy_ev -39654.01725

PM7_Dipole_Debye 22.54611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.502

PM7_LUMO_Energy_ev -3.924

PM7_COSMO_Area_square_ang 418.3

PM7_COSMO_Volue_cubic_ang 505.21

PM7_Electron_Affinity_ev 3.924

PM7_Ionization_Energy_ev 10.502

PM7_Energy_Gap_ev 6.578

PM7_Global_Hardness_ev 3.289

PM7_Global_Softness_ev 0.30404378230465184

PM7_Chemical_Potential_ev -7.213

PM7_Electronigativity_ev 7.213

PM7_Back_Donation_Energy_ev -0.82225

PM7_Electrophilicity_ev 7.909299027059896

OPENEYE_Name 3-[[4-(2-chloro-6-methyl-anilino)imidazo[1,5-a]quinoxalin-7-yl]amino]propyl-dimethyl-ammonium

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4ccc(cc4n2)NCCC[NH+](C)C)C

Canonical_SMILES C[NH+](CCCNc1ccc2c(c1)nc(c1n2cnc1)Nc1c(C)cccc1Cl)C

InChI 1/C22H25ClN6/c1-15-6-4-7-17(23)21(15)27-22-20-13-24-14-29(20)19-9-8-16(12-18(19)26-22)25-10-5-11-28(2)3/h4,6-9,12-14,25H,5,10-11H2,1-3H3,(H,26,27)/p+1/fC22H26ClN6/h27-28H/q+1

InChI_3D 1S/C22H25ClN6/c1-15-6-4-7-17(23)21(15)27-22-20-13-24-14-29(20)19-9-8-16(12-18(19)26-22)25-10-5-11-28(2)3/h4,6-9,12-14,25H,5,10-11H2,1-3H3,(H,26,27)/p+1

AuxInfo 1/1/N:17,18,19,1,20,2,5,4,3,21,22,6,7,8,9,12,14,10,11,15,13,16,29,23,27,24,26,28,25/E:(2,3)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s6;s3d10;s4d6;d9;d5s13;d7;s15;s9;;;;s20;s20;s7d8;s10d16;s8s11s15;s13s16;s12s21;s18s19s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s28;/rC:4.3509,-3.5026,0;5.2139,-2.9973,0;.8679,1.5134,0;0,1.0056,0;3.4788,-3.0029,0;.8679,-.4978,0;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;3.4695,-1.9978,0;3.4726,1.0054,0;3.4748,.0022,0;6.0786,-1.4957,0;-1.8596,-4.5026,0;-.8582,-5.5012,0;-.8625,-2.5012,0;-.8639,-1.5012,0;-.8611,-3.5012,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8653,-.5012,0;-.8596,-4.5012,0;2.6019,-1.5007,0;4.3533,-4.0026,0;5.6477,-3.2459,0;.8679,2.0134,0;-.4337,1.2543,0;3.0473,-3.2556,0;.8677,-.9978,0;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;-1.8603,-4.0026,0;-1.8589,-5.0026,0;-2.3596,-4.5034,0;-.3582,-5.5005,0;-1.3582,-5.5019,0;-.8575,-6.0012,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;-1.3611,-3.5019,0;-.3611,-3.5005,0;4.7739,-.2474,0;-1.2987,-.2518,0;-.3596,-4.5005,0;

Duplicates CHEMBL110394_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110394_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110394_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110394_p7.sdf

Formula	C₂₂H₂₆ClN₆
MW	409.94
InChIKey	UEPVNPWNWIQJIK-NRCDAXFKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	3.6804
PSA	58.69
MR	122.7
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	241.11414
PM7_Total_Energy_ev	-4429.6336
PM7_Electronic_Energy_ev	-39654.01725
PM7_Dipole_Debye	22.54611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.502
PM7_LUMO_Energy_ev	-3.924
PM7_COSMO_Area_square_ang	418.3
PM7_COSMO_Volue_cubic_ang	505.21
PM7_Electron_Affinity_ev	3.924
PM7_Ionization_Energy_ev	10.502
PM7_Energy_Gap_ev	6.578
PM7_Global_Hardness_ev	3.289
PM7_Global_Softness_ev	0.30404378230465184
PM7_Chemical_Potential_ev	-7.213
PM7_Electronigativity_ev	7.213
PM7_Back_Donation_Energy_ev	-0.82225
PM7_Electrophilicity_ev	7.909299027059896
OPENEYE_Name	3-[[4-(2-chloro-6-methyl-anilino)imidazo[1,5-a]quinoxalin-7-yl]amino]propyl-dimethyl-ammonium
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4ccc(cc4n2)NCCC[NH+](C)C)C
Canonical_SMILES	C[NH+](CCCNc1ccc2c(c1)nc(c1n2cnc1)Nc1c(C)cccc1Cl)C
InChI	1/C22H25ClN6/c1-15-6-4-7-17(23)21(15)27-22-20-13-24-14-29(20)19-9-8-16(12-18(19)26-22)25-10-5-11-28(2)3/h4,6-9,12-14,25H,5,10-11H2,1-3H3,(H,26,27)/p+1/fC22H26ClN6/h27-28H/q+1
InChI_3D	1S/C22H25ClN6/c1-15-6-4-7-17(23)21(15)27-22-20-13-24-14-29(20)19-9-8-16(12-18(19)26-22)25-10-5-11-28(2)3/h4,6-9,12-14,25H,5,10-11H2,1-3H3,(H,26,27)/p+1
AuxInfo	1/1/N:17,18,19,1,20,2,5,4,3,21,22,6,7,8,9,12,14,10,11,15,13,16,29,23,27,24,26,28,25/E:(2,3)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s6;s3d10;s4d6;d9;d5s13;d7;s15;s9;;;;s20;s20;s7d8;s10d16;s8s11s15;s13s16;s12s21;s18s19s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s28;/rC:4.3509,-3.5026,0;5.2139,-2.9973,0;.8679,1.5134,0;0,1.0056,0;3.4788,-3.0029,0;.8679,-.4978,0;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;3.4695,-1.9978,0;3.4726,1.0054,0;3.4748,.0022,0;6.0786,-1.4957,0;-1.8596,-4.5026,0;-.8582,-5.5012,0;-.8625,-2.5012,0;-.8639,-1.5012,0;-.8611,-3.5012,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8653,-.5012,0;-.8596,-4.5012,0;2.6019,-1.5007,0;4.3533,-4.0026,0;5.6477,-3.2459,0;.8679,2.0134,0;-.4337,1.2543,0;3.0473,-3.2556,0;.8677,-.9978,0;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;-1.8603,-4.0026,0;-1.8589,-5.0026,0;-2.3596,-4.5034,0;-.3582,-5.5005,0;-1.3582,-5.5019,0;-.8575,-6.0012,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;-1.3611,-3.5019,0;-.3611,-3.5005,0;4.7739,-.2474,0;-1.2987,-.2518,0;-.3596,-4.5005,0;
Duplicates	CHEMBL110394_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110394_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110394_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110394_p7.sdf