CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107048_p7 (7489)

Formula C₂₃H₂₆ClN₆

MW 421.95

InChIKey RKSZTMLSABQFGH-ISHNQHAVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 2

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 4.13

logP 5.0199

PSA 49.9

MR 132.042

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 254.32074

PM7_Total_Energy_ev -4552.18531

PM7_Electronic_Energy_ev -40232.18863

PM7_Dipole_Debye 29.21301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.254

PM7_LUMO_Energy_ev -3.928

PM7_COSMO_Area_square_ang 432.08

PM7_COSMO_Volue_cubic_ang 503.35

PM7_Electron_Affinity_ev 3.928

PM7_Ionization_Energy_ev 10.254

PM7_Energy_Gap_ev 6.326

PM7_Global_Hardness_ev 3.163

PM7_Global_Softness_ev 0.3161555485298767

PM7_Chemical_Potential_ev -7.091

PM7_Electronigativity_ev 7.091

PM7_Back_Donation_Energy_ev -0.79075

PM7_Electrophilicity_ev 7.948511065444198

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

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

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

InChI 1/C23H25ClN6/c1-3-28-9-11-29(12-10-28)17-7-8-19-20(13-17)30-15-25-14-21(30)23(26-19)27-22-16(2)5-4-6-18(22)24/h4-8,13-15H,3,9-12H2,1-2H3,(H,26,27)/p+1/fC23H26ClN6/h27-28H/q+1

InChI_3D 1S/C23H25ClN6/c1-3-28-9-11-29(12-10-28)17-7-8-19-20(13-17)30-15-25-14-21(30)23(26-19)27-22-16(2)5-4-6-18(22)24/h4-8,13-15H,3,9-12H2,1-2H3,(H,26,27)/p+1

AuxInfo 1/1/N:22,21,23,1,2,5,4,3,19,20,17,18,6,7,8,9,12,14,10,11,15,13,16,30,24,25,29,28,27,26/E:(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;;;s17;s18;s9;;s22;s7d8;s10d16;s8s11s15;s12s17s18;s19s20s23;s13s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s29;s28;/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;-1.7306,.9982,0;-.8676,2.5031,0;-2.6025,1.4982,0;-1.7395,3.0031,0;6.0789,-2.2457,0;-3.2971,4.3819,0;-2.9542,3.4425,0;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;-1.4074,.6167,0;-2.0506,.614,0;-.6975,2.9733,0;-.3751,2.4168,0;-2.7713,1.0276,0;-3.0955,1.5817,0;-2.0605,3.3864,0;-1.4185,3.3864,0;5.8281,-1.8131,0;6.3296,-2.6782,0;6.5114,-1.9949,0;-2.8274,4.5533,0;-3.7668,4.2104,0;-3.4686,4.8516,0;-2.4845,3.614,0;-3.4239,3.2711,0;4.7739,-.2474,0;-3.1032,2.414,0;

Duplicates CHEMBL107048_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107048_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107048_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107048_p7.sdf

Formula	C₂₃H₂₆ClN₆
MW	421.95
InChIKey	RKSZTMLSABQFGH-ISHNQHAVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	2
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	4.13
logP	5.0199
PSA	49.9
MR	132.042
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	254.32074
PM7_Total_Energy_ev	-4552.18531
PM7_Electronic_Energy_ev	-40232.18863
PM7_Dipole_Debye	29.21301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.254
PM7_LUMO_Energy_ev	-3.928
PM7_COSMO_Area_square_ang	432.08
PM7_COSMO_Volue_cubic_ang	503.35
PM7_Electron_Affinity_ev	3.928
PM7_Ionization_Energy_ev	10.254
PM7_Energy_Gap_ev	6.326
PM7_Global_Hardness_ev	3.163
PM7_Global_Softness_ev	0.3161555485298767
PM7_Chemical_Potential_ev	-7.091
PM7_Electronigativity_ev	7.091
PM7_Back_Donation_Energy_ev	-0.79075
PM7_Electrophilicity_ev	7.948511065444198
OPENEYE_Name	~{N}-(2-chloro-6-methyl-phenyl)-8-(4-ethylpiperazin-4-ium-1-yl)imidazo[1,5-a]quinoxalin-4-amine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)N5CC[NH+](CC5)CC)C
Canonical_SMILES	CC[NH+]1CCN(CC1)c1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1Cl
InChI	1/C23H25ClN6/c1-3-28-9-11-29(12-10-28)17-7-8-19-20(13-17)30-15-25-14-21(30)23(26-19)27-22-16(2)5-4-6-18(22)24/h4-8,13-15H,3,9-12H2,1-2H3,(H,26,27)/p+1/fC23H26ClN6/h27-28H/q+1
InChI_3D	1S/C23H25ClN6/c1-3-28-9-11-29(12-10-28)17-7-8-19-20(13-17)30-15-25-14-21(30)23(26-19)27-22-16(2)5-4-6-18(22)24/h4-8,13-15H,3,9-12H2,1-2H3,(H,26,27)/p+1
AuxInfo	1/1/N:22,21,23,1,2,5,4,3,19,20,17,18,6,7,8,9,12,14,10,11,15,13,16,30,24,25,29,28,27,26/E:(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;;;s17;s18;s9;;s22;s7d8;s10d16;s8s11s15;s12s17s18;s19s20s23;s13s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s29;s28;/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;-1.7306,.9982,0;-.8676,2.5031,0;-2.6025,1.4982,0;-1.7395,3.0031,0;6.0789,-2.2457,0;-3.2971,4.3819,0;-2.9542,3.4425,0;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;-1.4074,.6167,0;-2.0506,.614,0;-.6975,2.9733,0;-.3751,2.4168,0;-2.7713,1.0276,0;-3.0955,1.5817,0;-2.0605,3.3864,0;-1.4185,3.3864,0;5.8281,-1.8131,0;6.3296,-2.6782,0;6.5114,-1.9949,0;-2.8274,4.5533,0;-3.7668,4.2104,0;-3.4686,4.8516,0;-2.4845,3.614,0;-3.4239,3.2711,0;4.7739,-.2474,0;-3.1032,2.414,0;
Duplicates	CHEMBL107048_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107048_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107048_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107048_p7.sdf