CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195901_p0 (2538644)

Formula C₂₆H₂₄ClN₅O₂

MW 473.96

InChIKey ORYOTSDOJDZMSK-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 5.4003

PSA 81.07

MR 136.519

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.84002

PM7_Total_Energy_ev -5304.74643

PM7_Electronic_Energy_ev -53411.76143

PM7_Dipole_Debye 5.53493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.366

PM7_LUMO_Energy_ev -1.126

PM7_COSMO_Area_square_ang 387.67

PM7_COSMO_Volue_cubic_ang 563.94

PM7_Electron_Affinity_ev 1.126

PM7_Ionization_Energy_ev 8.366

PM7_Energy_Gap_ev 7.24

PM7_Global_Hardness_ev 3.62

PM7_Global_Softness_ev 0.27624309392265195

PM7_Chemical_Potential_ev -4.746

PM7_Electronigativity_ev 4.746

PM7_Back_Donation_Energy_ev -0.905

PM7_Electrophilicity_ev 3.111120994475138

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

SMILES c1cc(cc2c1c3ccnc(c3n2CCNC(=O)CNc4ccnc5c4ccc(c5)Cl)C)OC

Canonical_SMILES COc1ccc2c(c1)n(CCNC(=O)CNc1ccnc3c1ccc(c3)Cl)c1c2ccnc1C

InChI 1/C26H24ClN5O2/c1-16-26-20(7-9-28-16)19-6-4-18(34-2)14-24(19)32(26)12-11-30-25(33)15-31-22-8-10-29-23-13-17(27)3-5-21(22)23/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31)(H,30,33)/f/h30-31H

InChI_3D 1S/C26H24ClN5O2/c1-16-26-20(7-9-28-16)19-6-4-18(34-2)14-24(19)32(26)12-11-30-25(33)15-31-22-8-10-29-23-13-17(27)3-5-21(22)23/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31)(H,30,33)

AuxInfo 1/1/N:22,23,4,3,2,1,5,6,9,10,26,25,7,8,24,20,19,18,11,13,12,17,14,15,21,16,34,28,27,31,30,29,32,33/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;d6;s1;s2;s5s11;s7s12;s8d11;d13;s6d12;s3d8;s4d7;s16;;s20;;s21;;s25;s10d14;s9d20;s15s16s25;s17s24;s21s26;d21;s18s23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;/rC:.9816,-.2059,0;1.2791,9.5877,0;;1.2698,10.5914,0;3.3258,-.2052,0;3.023,7.5847,0;3.0201,10.6078,0;.3605,1.7075,0;4.3095,.0013,0;3.8955,8.091,0;1.6513,.5386,0;2.1479,9.0926,0;2.6563,.5419,0;3.0206,9.599,0;1.3429,1.4971,0;2.9705,1.497,0;2.1502,8.0893,0;-.3143,.9606,0;2.1402,11.1014,0;3.9487,1.7045,0;1.2862,5.5886,0;4.2571,2.6558,0;-1.6017,2.1193,0;1.2854,6.5886,0;2.1544,3.0893,0;2.1535,4.0893,0;3.8955,9.102,0;4.6201,.9615,0;2.1552,2.0893,0;1.2846,7.5886,0;2.1527,5.0893,0;.4206,5.0878,0;-1.2925,1.1683,0;2.1309,12.1014,0;1.1369,-.6812,0;.848,9.3345,0;-.3337,-.3724,0;.8348,10.838,0;3.1701,-.6803,0;3.0234,7.0847,0;3.4515,10.8606,0;.2068,2.1833,0;4.6438,-.3705,0;4.3288,7.8414,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;-1.1262,2.2739,0;-2.0772,1.9647,0;-1.7563,2.5948,0;.7854,6.5882,0;1.7854,6.589,0;2.6544,3.0897,0;1.6544,3.0889,0;1.6535,4.0889,0;2.6535,4.0897,0;.8513,7.8382,0;2.5855,5.3397,0;

Duplicates CHEMBL5195901_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195901_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195901_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195901_p0.sdf

Formula	C₂₆H₂₄ClN₅O₂
MW	473.96
InChIKey	ORYOTSDOJDZMSK-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	5.4003
PSA	81.07
MR	136.519
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.84002
PM7_Total_Energy_ev	-5304.74643
PM7_Electronic_Energy_ev	-53411.76143
PM7_Dipole_Debye	5.53493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.366
PM7_LUMO_Energy_ev	-1.126
PM7_COSMO_Area_square_ang	387.67
PM7_COSMO_Volue_cubic_ang	563.94
PM7_Electron_Affinity_ev	1.126
PM7_Ionization_Energy_ev	8.366
PM7_Energy_Gap_ev	7.24
PM7_Global_Hardness_ev	3.62
PM7_Global_Softness_ev	0.27624309392265195
PM7_Chemical_Potential_ev	-4.746
PM7_Electronigativity_ev	4.746
PM7_Back_Donation_Energy_ev	-0.905
PM7_Electrophilicity_ev	3.111120994475138
OPENEYE_Name	2-[(7-chloro-4-quinolyl)amino]-~{N}-[2-(7-methoxy-1-methyl-pyrido[3,4-b]indol-9-yl)ethyl]acetamide
SMILES	c1cc(cc2c1c3ccnc(c3n2CCNC(=O)CNc4ccnc5c4ccc(c5)Cl)C)OC
Canonical_SMILES	COc1ccc2c(c1)n(CCNC(=O)CNc1ccnc3c1ccc(c3)Cl)c1c2ccnc1C
InChI	1/C26H24ClN5O2/c1-16-26-20(7-9-28-16)19-6-4-18(34-2)14-24(19)32(26)12-11-30-25(33)15-31-22-8-10-29-23-13-17(27)3-5-21(22)23/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31)(H,30,33)/f/h30-31H
InChI_3D	1S/C26H24ClN5O2/c1-16-26-20(7-9-28-16)19-6-4-18(34-2)14-24(19)32(26)12-11-30-25(33)15-31-22-8-10-29-23-13-17(27)3-5-21(22)23/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31)(H,30,33)
AuxInfo	1/1/N:22,23,4,3,2,1,5,6,9,10,26,25,7,8,24,20,19,18,11,13,12,17,14,15,21,16,34,28,27,31,30,29,32,33/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;d6;s1;s2;s5s11;s7s12;s8d11;d13;s6d12;s3d8;s4d7;s16;;s20;;s21;;s25;s10d14;s9d20;s15s16s25;s17s24;s21s26;d21;s18s23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;/rC:.9816,-.2059,0;1.2791,9.5877,0;;1.2698,10.5914,0;3.3258,-.2052,0;3.023,7.5847,0;3.0201,10.6078,0;.3605,1.7075,0;4.3095,.0013,0;3.8955,8.091,0;1.6513,.5386,0;2.1479,9.0926,0;2.6563,.5419,0;3.0206,9.599,0;1.3429,1.4971,0;2.9705,1.497,0;2.1502,8.0893,0;-.3143,.9606,0;2.1402,11.1014,0;3.9487,1.7045,0;1.2862,5.5886,0;4.2571,2.6558,0;-1.6017,2.1193,0;1.2854,6.5886,0;2.1544,3.0893,0;2.1535,4.0893,0;3.8955,9.102,0;4.6201,.9615,0;2.1552,2.0893,0;1.2846,7.5886,0;2.1527,5.0893,0;.4206,5.0878,0;-1.2925,1.1683,0;2.1309,12.1014,0;1.1369,-.6812,0;.848,9.3345,0;-.3337,-.3724,0;.8348,10.838,0;3.1701,-.6803,0;3.0234,7.0847,0;3.4515,10.8606,0;.2068,2.1833,0;4.6438,-.3705,0;4.3288,7.8414,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;-1.1262,2.2739,0;-2.0772,1.9647,0;-1.7563,2.5948,0;.7854,6.5882,0;1.7854,6.589,0;2.6544,3.0897,0;1.6544,3.0889,0;1.6535,4.0889,0;2.6535,4.0897,0;.8513,7.8382,0;2.5855,5.3397,0;
Duplicates	CHEMBL5195901_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195901_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195901_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195901_p0.sdf