CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195901_p7 (2538645)

Formula C₂₆H₂₅ClN₅O₂

MW 474.97

InChIKey ORYOTSDOJDZMSK-UCYVKRNSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.8194

PSA 82.32

MR 137.414

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.54961

PM7_Total_Energy_ev -5312.16609

PM7_Electronic_Energy_ev -54270.5585

PM7_Dipole_Debye 11.63516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.759

PM7_LUMO_Energy_ev -5.102

PM7_COSMO_Area_square_ang 384.24

PM7_COSMO_Volue_cubic_ang 564.81

PM7_Electron_Affinity_ev 5.102

PM7_Ionization_Energy_ev 10.759

PM7_Energy_Gap_ev 5.657

PM7_Global_Hardness_ev 2.8285

PM7_Global_Softness_ev 0.353544281421248

PM7_Chemical_Potential_ev -7.9305

PM7_Electronigativity_ev 7.9305

PM7_Back_Donation_Energy_ev -0.707125

PM7_Electrophilicity_ev 11.11770023864239

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

SMILES c1cc(cc2c1c3ccnc(c3n2CCNC(=O)CNc4cc[nH+]c5c4ccc(c5)Cl)C)OC

Canonical_SMILES COc1ccc2c(c1)n(CCNC(=O)CNc1cc[nH+]c3c1ccc(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)/p+1/fC26H25ClN5O2/h29-31H/q+1

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)/p+1

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:59nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;4.3276,9.3535,0;

Duplicates CHEMBL5195901_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195901_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195901_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195901_p7.sdf

Formula	C₂₆H₂₅ClN₅O₂
MW	474.97
InChIKey	ORYOTSDOJDZMSK-UCYVKRNSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.8194
PSA	82.32
MR	137.414
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.54961
PM7_Total_Energy_ev	-5312.16609
PM7_Electronic_Energy_ev	-54270.5585
PM7_Dipole_Debye	11.63516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.759
PM7_LUMO_Energy_ev	-5.102
PM7_COSMO_Area_square_ang	384.24
PM7_COSMO_Volue_cubic_ang	564.81
PM7_Electron_Affinity_ev	5.102
PM7_Ionization_Energy_ev	10.759
PM7_Energy_Gap_ev	5.657
PM7_Global_Hardness_ev	2.8285
PM7_Global_Softness_ev	0.353544281421248
PM7_Chemical_Potential_ev	-7.9305
PM7_Electronigativity_ev	7.9305
PM7_Back_Donation_Energy_ev	-0.707125
PM7_Electrophilicity_ev	11.11770023864239
OPENEYE_Name	2-[(7-chloroquinolin-1-ium-4-yl)amino]-~{N}-[2-(7-methoxy-1-methyl-pyrido[3,4-b]indol-9-yl)ethyl]acetamide
SMILES	c1cc(cc2c1c3ccnc(c3n2CCNC(=O)CNc4cc[nH+]c5c4ccc(c5)Cl)C)OC
Canonical_SMILES	COc1ccc2c(c1)n(CCNC(=O)CNc1cc[nH+]c3c1ccc(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)/p+1/fC26H25ClN5O2/h29-31H/q+1
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)/p+1
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:59nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;4.3276,9.3535,0;
Duplicates	CHEMBL5195901_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195901_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195901_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195901_p7.sdf