CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185662_p0 (2527461)

Formula C₂₄H₂₀ClN₅O

MW 429.91

InChIKey LGNGEKQYPAXRBM-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 5.4183

PSA 82.7

MR 125.285

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.17922

PM7_Total_Energy_ev -4710.24468

PM7_Electronic_Energy_ev -44188.03464

PM7_Dipole_Debye 3.46825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 364.55

PM7_COSMO_Volue_cubic_ang 506.23

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 7.392

PM7_Global_Hardness_ev 3.696

PM7_Global_Softness_ev 0.27056277056277056

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -0.924

PM7_Electrophilicity_ev 3.0368836580086582

OPENEYE_Name 2-[(7-chloro-4-quinolyl)amino]-~{N}-[(1-methyl-9~{H}-pyrido[3,4-b]indol-3-yl)methyl]acetamide

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)C)CNC(=O)CNc4ccnc5c4ccc(c5)Cl

Canonical_SMILES O=C(CNc1ccnc2c1ccc(c2)Cl)NCc1nc(C)c2c(c1)c1ccccc1[nH]2

InChI 1/C24H20ClN5O/c1-14-24-19(17-4-2-3-5-21(17)30-24)11-16(29-14)12-28-23(31)13-27-20-8-9-26-22-10-15(25)6-7-18(20)22/h2-11,30H,12-13H2,1H3,(H,26,27)(H,28,31)/f/h27-28H

InChI_3D 1S/C24H20ClN5O/c1-14-24-19(17-4-2-3-5-21(17)30-24)11-16(29-14)12-28-23(31)13-27-20-8-9-26-22-10-15(25)6-7-18(20)22/h2-11,30H,12-13H2,1H3,(H,26,27)(H,28,31)

AuxInfo 1/1/N:22,1,2,3,5,6,4,7,10,9,8,23,24,20,18,19,11,12,13,17,15,14,21,16,31,25,28,29,26,27,30/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d7;d3;s4;d8s11;s9s12;d5s11;s13;s7d12;s6d9;s8;d16;;s20;s19;s21;s10d14;d19s20;s15s16;s17s24;s21s23;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s24;s24;s27;s28;s29;/rC:;-.3143,.9606,0;.9816,-.2059,0;9.3021,-4.2496,0;.3605,1.7075,0;9.9796,-4.9901,0;6.6663,-3.9241,0;3.3258,-.2052,0;8.6881,-6.1717,0;6.3553,-4.8837,0;1.6513,.5386,0;8.3248,-4.4616,0;2.6563,.5419,0;8.0137,-5.4213,0;1.3429,1.4971,0;2.9705,1.497,0;7.6529,-3.7165,0;9.6726,-5.9512,0;4.3095,.0013,0;3.9487,1.7045,0;6.6251,-1.2785,0;4.2571,2.6558,0;4.9782,-.7423,0;7.2938,-2.022,0;7.0307,-5.636,0;4.6201,.9615,0;2.1552,2.0893,0;7.9625,-2.7656,0;5.6469,-1.4858,0;6.9347,-.3276,0;10.3476,-6.689,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;9.4537,-3.7731,0;.2068,2.1833,0;10.468,-4.883,0;6.332,-3.5523,0;3.1701,-.6803,0;8.5359,-6.648,0;5.8662,-4.9874,0;3.7814,2.8099,0;4.7327,2.5016,0;4.4113,3.1314,0;5.35,-.4079,0;4.6064,-1.0766,0;7.6656,-1.6877,0;6.922,-2.3564,0;2.1548,2.5893,0;8.4516,-2.6619,0;5.4921,-1.9612,0;

Duplicates CHEMBL5185662_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185662_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185662_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185662_p0.sdf

Formula	C₂₄H₂₀ClN₅O
MW	429.91
InChIKey	LGNGEKQYPAXRBM-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	5.4183
PSA	82.7
MR	125.285
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.17922
PM7_Total_Energy_ev	-4710.24468
PM7_Electronic_Energy_ev	-44188.03464
PM7_Dipole_Debye	3.46825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	364.55
PM7_COSMO_Volue_cubic_ang	506.23
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	7.392
PM7_Global_Hardness_ev	3.696
PM7_Global_Softness_ev	0.27056277056277056
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-0.924
PM7_Electrophilicity_ev	3.0368836580086582
OPENEYE_Name	2-[(7-chloro-4-quinolyl)amino]-~{N}-[(1-methyl-9~{H}-pyrido[3,4-b]indol-3-yl)methyl]acetamide
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)C)CNC(=O)CNc4ccnc5c4ccc(c5)Cl
Canonical_SMILES	O=C(CNc1ccnc2c1ccc(c2)Cl)NCc1nc(C)c2c(c1)c1ccccc1[nH]2
InChI	1/C24H20ClN5O/c1-14-24-19(17-4-2-3-5-21(17)30-24)11-16(29-14)12-28-23(31)13-27-20-8-9-26-22-10-15(25)6-7-18(20)22/h2-11,30H,12-13H2,1H3,(H,26,27)(H,28,31)/f/h27-28H
InChI_3D	1S/C24H20ClN5O/c1-14-24-19(17-4-2-3-5-21(17)30-24)11-16(29-14)12-28-23(31)13-27-20-8-9-26-22-10-15(25)6-7-18(20)22/h2-11,30H,12-13H2,1H3,(H,26,27)(H,28,31)
AuxInfo	1/1/N:22,1,2,3,5,6,4,7,10,9,8,23,24,20,18,19,11,12,13,17,15,14,21,16,31,25,28,29,26,27,30/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d7;d3;s4;d8s11;s9s12;d5s11;s13;s7d12;s6d9;s8;d16;;s20;s19;s21;s10d14;d19s20;s15s16;s17s24;s21s23;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s24;s24;s27;s28;s29;/rC:;-.3143,.9606,0;.9816,-.2059,0;9.3021,-4.2496,0;.3605,1.7075,0;9.9796,-4.9901,0;6.6663,-3.9241,0;3.3258,-.2052,0;8.6881,-6.1717,0;6.3553,-4.8837,0;1.6513,.5386,0;8.3248,-4.4616,0;2.6563,.5419,0;8.0137,-5.4213,0;1.3429,1.4971,0;2.9705,1.497,0;7.6529,-3.7165,0;9.6726,-5.9512,0;4.3095,.0013,0;3.9487,1.7045,0;6.6251,-1.2785,0;4.2571,2.6558,0;4.9782,-.7423,0;7.2938,-2.022,0;7.0307,-5.636,0;4.6201,.9615,0;2.1552,2.0893,0;7.9625,-2.7656,0;5.6469,-1.4858,0;6.9347,-.3276,0;10.3476,-6.689,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;9.4537,-3.7731,0;.2068,2.1833,0;10.468,-4.883,0;6.332,-3.5523,0;3.1701,-.6803,0;8.5359,-6.648,0;5.8662,-4.9874,0;3.7814,2.8099,0;4.7327,2.5016,0;4.4113,3.1314,0;5.35,-.4079,0;4.6064,-1.0766,0;7.6656,-1.6877,0;6.922,-2.3564,0;2.1548,2.5893,0;8.4516,-2.6619,0;5.4921,-1.9612,0;
Duplicates	CHEMBL5185662_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185662_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185662_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185662_p0.sdf