CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188063 (2530001)

Formula C₂₄H₁₇ClN₆O

MW 440.89

InChIKey SESMHZONKAELNE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 5.3858

PSA 81.51

MR 124.773

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.47254

PM7_Total_Energy_ev -4853.46195

PM7_Electronic_Energy_ev -38504.88877

PM7_Dipole_Debye 0.77801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -1.988

PM7_COSMO_Area_square_ang 438.1

PM7_COSMO_Volue_cubic_ang 485.34

PM7_Electron_Affinity_ev 1.988

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 6.71

PM7_Global_Hardness_ev 3.355

PM7_Global_Softness_ev 0.29806259314456035

PM7_Chemical_Potential_ev -5.343

PM7_Electronigativity_ev 5.343

PM7_Back_Donation_Energy_ev -0.83875

PM7_Electrophilicity_ev 4.2544931445603575

OPENEYE_Name 7-[[1-(7-chloro-4-quinolyl)triazol-4-yl]methoxy]-1-methyl-9~{H}-pyrido[3,4-b]indole

SMILES c1cc(cc2c1c3ccnc(c3[nH]2)C)OCc4cn(nn4)c5ccnc6c5ccc(c6)Cl

Canonical_SMILES Clc1ccc2c(c1)nccc2n1nnc(c1)COc1ccc2c(c1)[nH]c1c2ccnc1C

InChI 1/C24H17ClN6O/c1-14-24-19(6-8-26-14)18-5-3-17(11-22(18)28-24)32-13-16-12-31(30-29-16)23-7-9-27-21-10-15(25)2-4-20(21)23/h2-12,28H,13H2,1H3

InChI_3D 1S/C24H17ClN6O/c1-14-24-19(6-8-26-14)18-5-3-17(11-22(18)28-24)32-13-16-12-31(30-29-16)23-7-9-27-21-10-15(25)2-4-20(21)23/h2-12,28H,13H2,1H3

AuxInfo 1/0/N:23,4,3,2,1,5,6,9,10,7,8,11,24,22,20,21,19,12,14,13,15,16,18,17,32,26,25,29,27,28,30,31/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;d6;;s1;s2;s5s12;s7s13;s8d12;d14;s6d13;s3d8;s4d7;d11;s17;s22;s21;s10d15;s9d22;s21;d27;s16s17;s11s18s28;s19s24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s29;/rC:.9816,-.2059,0;-1.6645,-2.9681,0;;-.8457,-3.5487,0;3.3258,-.2052,0;-4.3094,-3.2074,0;-1.8581,-4.9766,0;.3605,1.7075,0;4.3095,.0013,0;-4.4105,-4.211,0;-2.4237,-1.2965,0;1.6513,.5386,0;-2.5748,-3.382,0;2.6563,.5419,0;-2.6759,-4.3858,0;1.3429,1.4971,0;2.9705,1.497,0;-3.3891,-2.7958,0;-.3143,.9606,0;-.9425,-4.5529,0;-2.6305,-.3182,0;3.9487,1.7045,0;4.2571,2.6558,0;-1.9615,.4251,0;-3.5913,-4.8035,0;4.6201,.9615,0;-3.6266,-.215,0;-4.0349,-1.1296,0;2.1552,2.0893,0;-3.2876,-1.801,0;-1.2925,1.1683,0;-.1268,-5.1313,0;1.1369,-.6812,0;-1.617,-2.4704,0;-.3337,-.3724,0;-.391,-3.3407,0;3.1701,-.6803,0;-4.7148,-2.9147,0;-1.9061,-5.4743,0;.2068,2.1833,0;4.6438,-.3705,0;-4.8666,-4.4159,0;-1.9665,-1.499,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;-2.3331,.7596,0;-1.5898,.0906,0;2.1548,2.5893,0;

Duplicates CHEMBL5188063

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188063.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188063.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188063.sdf

Formula	C₂₄H₁₇ClN₆O
MW	440.89
InChIKey	SESMHZONKAELNE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	5.3858
PSA	81.51
MR	124.773
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.47254
PM7_Total_Energy_ev	-4853.46195
PM7_Electronic_Energy_ev	-38504.88877
PM7_Dipole_Debye	0.77801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-1.988
PM7_COSMO_Area_square_ang	438.1
PM7_COSMO_Volue_cubic_ang	485.34
PM7_Electron_Affinity_ev	1.988
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	6.71
PM7_Global_Hardness_ev	3.355
PM7_Global_Softness_ev	0.29806259314456035
PM7_Chemical_Potential_ev	-5.343
PM7_Electronigativity_ev	5.343
PM7_Back_Donation_Energy_ev	-0.83875
PM7_Electrophilicity_ev	4.2544931445603575
OPENEYE_Name	7-[[1-(7-chloro-4-quinolyl)triazol-4-yl]methoxy]-1-methyl-9~{H}-pyrido[3,4-b]indole
SMILES	c1cc(cc2c1c3ccnc(c3[nH]2)C)OCc4cn(nn4)c5ccnc6c5ccc(c6)Cl
Canonical_SMILES	Clc1ccc2c(c1)nccc2n1nnc(c1)COc1ccc2c(c1)[nH]c1c2ccnc1C
InChI	1/C24H17ClN6O/c1-14-24-19(6-8-26-14)18-5-3-17(11-22(18)28-24)32-13-16-12-31(30-29-16)23-7-9-27-21-10-15(25)2-4-20(21)23/h2-12,28H,13H2,1H3
InChI_3D	1S/C24H17ClN6O/c1-14-24-19(6-8-26-14)18-5-3-17(11-22(18)28-24)32-13-16-12-31(30-29-16)23-7-9-27-21-10-15(25)2-4-20(21)23/h2-12,28H,13H2,1H3
AuxInfo	1/0/N:23,4,3,2,1,5,6,9,10,7,8,11,24,22,20,21,19,12,14,13,15,16,18,17,32,26,25,29,27,28,30,31/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;d6;;s1;s2;s5s12;s7s13;s8d12;d14;s6d13;s3d8;s4d7;d11;s17;s22;s21;s10d15;s9d22;s21;d27;s16s17;s11s18s28;s19s24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s29;/rC:.9816,-.2059,0;-1.6645,-2.9681,0;;-.8457,-3.5487,0;3.3258,-.2052,0;-4.3094,-3.2074,0;-1.8581,-4.9766,0;.3605,1.7075,0;4.3095,.0013,0;-4.4105,-4.211,0;-2.4237,-1.2965,0;1.6513,.5386,0;-2.5748,-3.382,0;2.6563,.5419,0;-2.6759,-4.3858,0;1.3429,1.4971,0;2.9705,1.497,0;-3.3891,-2.7958,0;-.3143,.9606,0;-.9425,-4.5529,0;-2.6305,-.3182,0;3.9487,1.7045,0;4.2571,2.6558,0;-1.9615,.4251,0;-3.5913,-4.8035,0;4.6201,.9615,0;-3.6266,-.215,0;-4.0349,-1.1296,0;2.1552,2.0893,0;-3.2876,-1.801,0;-1.2925,1.1683,0;-.1268,-5.1313,0;1.1369,-.6812,0;-1.617,-2.4704,0;-.3337,-.3724,0;-.391,-3.3407,0;3.1701,-.6803,0;-4.7148,-2.9147,0;-1.9061,-5.4743,0;.2068,2.1833,0;4.6438,-.3705,0;-4.8666,-4.4159,0;-1.9665,-1.499,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;-2.3331,.7596,0;-1.5898,.0906,0;2.1548,2.5893,0;
Duplicates	CHEMBL5188063
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188063.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188063.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188063.sdf