CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108907_p7 (9533)

Formula C₂₂H₂₄ClN₆

MW 407.93

InChIKey DKECGYMSIZVLSZ-DJCSATIANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.6298

PSA 49.9

MR 127.235

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 263.05899

PM7_Total_Energy_ev -4402.07438

PM7_Electronic_Energy_ev -38182.48927

PM7_Dipole_Debye 29.96689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.286

PM7_LUMO_Energy_ev -4.089

PM7_COSMO_Area_square_ang 414.92

PM7_COSMO_Volue_cubic_ang 483.22

PM7_Electron_Affinity_ev 4.089

PM7_Ionization_Energy_ev 10.286

PM7_Energy_Gap_ev 6.197

PM7_Global_Hardness_ev 3.0985

PM7_Global_Softness_ev 0.32273680813296757

PM7_Chemical_Potential_ev -7.1875

PM7_Electronigativity_ev 7.1875

PM7_Back_Donation_Energy_ev -0.774625

PM7_Electrophilicity_ev 8.336316967887688

OPENEYE_Name ~{N}-(2-chloro-6-methyl-phenyl)-8-(4-methylpiperazin-4-ium-1-yl)imidazo[1,5-a]quinoxalin-4-amine

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)N5CC[NH+](CC5)C)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1Cl

InChI 1/C22H23ClN6/c1-15-4-3-5-17(23)21(15)26-22-20-13-24-14-29(20)19-12-16(6-7-18(19)25-22)28-10-8-27(2)9-11-28/h3-7,12-14H,8-11H2,1-2H3,(H,25,26)/p+1/fC22H24ClN6/h26-27H/q+1

InChI_3D 1S/C22H23ClN6/c1-15-4-3-5-17(23)21(15)26-22-20-13-24-14-29(20)19-12-16(6-7-18(19)25-22)28-10-8-27(2)9-11-28/h3-7,12-14H,8-11H2,1-2H3,(H,25,26)/p+1

AuxInfo 1/1/N:21,22,1,2,5,4,3,19,20,17,18,6,7,8,9,12,14,10,11,15,13,16,29,23,24,28,27,26,25/E:(8,9)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;;;s17;s18;s9;;s7d8;s10d16;s8s11s15;s12s17s18;s19s20s22;s13s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s28;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;-.8676,2.5031,0;-1.7306,.9982,0;-1.7395,3.0031,0;-2.6025,1.4982,0;6.0789,-2.2457,0;-3.2114,4.147,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5031,0;-2.6113,2.5032,0;4.341,-.4975,0;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;-.3751,2.4168,0;-.6975,2.9733,0;-2.0506,.614,0;-1.4074,.6167,0;-1.4185,3.3865,0;-2.0605,3.3864,0;-3.0955,1.5817,0;-2.7713,1.0276,0;5.8281,-1.8131,0;6.3296,-2.6782,0;6.5114,-1.9949,0;-2.7417,4.3185,0;-3.3828,4.6167,0;-3.6811,3.9756,0;4.7739,-.2474,0;-3.1032,2.414,0;

Duplicates CHEMBL108907_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108907_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108907_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108907_p7.sdf

Formula	C₂₂H₂₄ClN₆
MW	407.93
InChIKey	DKECGYMSIZVLSZ-DJCSATIANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.6298
PSA	49.9
MR	127.235
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	263.05899
PM7_Total_Energy_ev	-4402.07438
PM7_Electronic_Energy_ev	-38182.48927
PM7_Dipole_Debye	29.96689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.286
PM7_LUMO_Energy_ev	-4.089
PM7_COSMO_Area_square_ang	414.92
PM7_COSMO_Volue_cubic_ang	483.22
PM7_Electron_Affinity_ev	4.089
PM7_Ionization_Energy_ev	10.286
PM7_Energy_Gap_ev	6.197
PM7_Global_Hardness_ev	3.0985
PM7_Global_Softness_ev	0.32273680813296757
PM7_Chemical_Potential_ev	-7.1875
PM7_Electronigativity_ev	7.1875
PM7_Back_Donation_Energy_ev	-0.774625
PM7_Electrophilicity_ev	8.336316967887688
OPENEYE_Name	~{N}-(2-chloro-6-methyl-phenyl)-8-(4-methylpiperazin-4-ium-1-yl)imidazo[1,5-a]quinoxalin-4-amine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)N5CC[NH+](CC5)C)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1Cl
InChI	1/C22H23ClN6/c1-15-4-3-5-17(23)21(15)26-22-20-13-24-14-29(20)19-12-16(6-7-18(19)25-22)28-10-8-27(2)9-11-28/h3-7,12-14H,8-11H2,1-2H3,(H,25,26)/p+1/fC22H24ClN6/h26-27H/q+1
InChI_3D	1S/C22H23ClN6/c1-15-4-3-5-17(23)21(15)26-22-20-13-24-14-29(20)19-12-16(6-7-18(19)25-22)28-10-8-27(2)9-11-28/h3-7,12-14H,8-11H2,1-2H3,(H,25,26)/p+1
AuxInfo	1/1/N:21,22,1,2,5,4,3,19,20,17,18,6,7,8,9,12,14,10,11,15,13,16,29,23,24,28,27,26,25/E:(8,9)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;;;s17;s18;s9;;s7d8;s10d16;s8s11s15;s12s17s18;s19s20s22;s13s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s28;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;-.8676,2.5031,0;-1.7306,.9982,0;-1.7395,3.0031,0;-2.6025,1.4982,0;6.0789,-2.2457,0;-3.2114,4.147,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5031,0;-2.6113,2.5032,0;4.341,-.4975,0;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;-.3751,2.4168,0;-.6975,2.9733,0;-2.0506,.614,0;-1.4074,.6167,0;-1.4185,3.3865,0;-2.0605,3.3864,0;-3.0955,1.5817,0;-2.7713,1.0276,0;5.8281,-1.8131,0;6.3296,-2.6782,0;6.5114,-1.9949,0;-2.7417,4.3185,0;-3.3828,4.6167,0;-3.6811,3.9756,0;4.7739,-.2474,0;-3.1032,2.414,0;
Duplicates	CHEMBL108907_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108907_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108907_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108907_p7.sdf