CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186818_p7 (2528683)

Formula C₂₅H₂₃ClN₅O₂

MW 460.94

InChIKey CABGQNLLWBJORV-QDAYJERFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 4.7162

PSA 93.18

MR 132.513

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.11655

PM7_Total_Energy_ev -5162.43307

PM7_Electronic_Energy_ev -50879.95145

PM7_Dipole_Debye 9.74418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.217

PM7_LUMO_Energy_ev -5.208

PM7_COSMO_Area_square_ang 378.94

PM7_COSMO_Volue_cubic_ang 538.48

PM7_Electron_Affinity_ev 5.208

PM7_Ionization_Energy_ev 11.217

PM7_Energy_Gap_ev 6.009

PM7_Global_Hardness_ev 3.0045

PM7_Global_Softness_ev 0.3328340822100183

PM7_Chemical_Potential_ev -8.2125

PM7_Electronigativity_ev 8.2125

PM7_Back_Donation_Energy_ev -0.751125

PM7_Electrophilicity_ev 11.224023339990016

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

SMILES c1cc(cc2c1c3ccnc(c3[nH]2)C)OCCNC(=O)CNc4cc[nH+]c5c4ccc(c5)Cl

Canonical_SMILES O=C(CNc1cc[nH+]c2c1ccc(c2)Cl)NCCOc1ccc2c(c1)[nH]c1c2ccnc1C

InChI 1/C25H22ClN5O2/c1-15-25-19(6-8-27-15)18-5-3-17(13-23(18)31-25)33-11-10-29-24(32)14-30-21-7-9-28-22-12-16(26)2-4-20(21)22/h2-9,12-13,31H,10-11,14H2,1H3,(H,28,30)(H,29,32)/p+1/fC25H23ClN5O2/h28-30H/q+1

InChI_3D 1S/C25H22ClN5O2/c1-15-25-19(6-8-27-15)18-5-3-17(13-23(18)31-25)33-11-10-29-24(32)14-30-21-7-9-28-22-12-16(26)2-4-20(21)22/h2-9,12-13,31H,10-11,14H2,1H3,(H,28,30)(H,29,32)/p+1

AuxInfo 1/1/N:22,4,3,2,1,5,6,9,10,24,25,7,8,23,20,19,18,11,13,12,17,14,15,21,16,33,27,26,30,29,28,31,32/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;d6;s1;s2;s5s11;s7s12;s8d11;d13;s6d12;s3d8;s4d7;s16;;s20;s21;;s24;s10d14;s9d20;s15s16;s17s23;s21s24;d21;s18s25;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;s30;s26;/rC:.9816,-.2059,0;-5.6629,-4.9874,0;;-6.328,-5.7391,0;3.3258,-.2052,0;-5.6168,-2.3321,0;-7.639,-4.5793,0;.3605,1.7075,0;4.3095,.0013,0;-6.6038,-2.1238,0;1.6513,.5386,0;-5.9766,-4.0379,0;2.6563,.5419,0;-6.9638,-3.8297,0;1.3429,1.4971,0;2.9705,1.497,0;-5.3065,-3.2913,0;-.3143,.9606,0;-7.3161,-5.5351,0;3.9487,1.7045,0;-2.9903,-2.0125,0;4.2571,2.6558,0;-3.6593,-2.7557,0;-2.6305,-.3182,0;-1.9615,.4251,0;-7.2808,-2.8747,0;4.6201,.9615,0;2.1552,2.0893,0;-4.3283,-3.499,0;-3.2995,-1.0615,0;-2.0121,-2.2202,0;-1.2925,1.1683,0;-7.9787,-6.284,0;1.1369,-.6812,0;-5.1731,-5.088,0;-.3337,-.3724,0;-6.1701,-6.2135,0;3.1701,-.6803,0;-5.2823,-1.9604,0;-8.1287,-4.4781,0;.2068,2.1833,0;4.6438,-.3705,0;-6.7585,-1.6483,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;-3.2876,-3.0902,0;-4.0309,-2.4212,0;-2.2588,-.6527,0;-3.0021,.0163,0;-2.3331,.7596,0;-1.5898,.0906,0;2.1548,2.5893,0;-4.1737,-3.9745,0;-3.7886,-.9576,0;-7.7702,-2.7721,0;

Duplicates CHEMBL5186818_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186818_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186818_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186818_p7.sdf

Formula	C₂₅H₂₃ClN₅O₂
MW	460.94
InChIKey	CABGQNLLWBJORV-QDAYJERFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	4.7162
PSA	93.18
MR	132.513
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.11655
PM7_Total_Energy_ev	-5162.43307
PM7_Electronic_Energy_ev	-50879.95145
PM7_Dipole_Debye	9.74418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.217
PM7_LUMO_Energy_ev	-5.208
PM7_COSMO_Area_square_ang	378.94
PM7_COSMO_Volue_cubic_ang	538.48
PM7_Electron_Affinity_ev	5.208
PM7_Ionization_Energy_ev	11.217
PM7_Energy_Gap_ev	6.009
PM7_Global_Hardness_ev	3.0045
PM7_Global_Softness_ev	0.3328340822100183
PM7_Chemical_Potential_ev	-8.2125
PM7_Electronigativity_ev	8.2125
PM7_Back_Donation_Energy_ev	-0.751125
PM7_Electrophilicity_ev	11.224023339990016
OPENEYE_Name	2-[(7-chloroquinolin-1-ium-4-yl)amino]-~{N}-[2-[(1-methyl-9~{H}-pyrido[3,4-b]indol-7-yl)oxy]ethyl]acetamide
SMILES	c1cc(cc2c1c3ccnc(c3[nH]2)C)OCCNC(=O)CNc4cc[nH+]c5c4ccc(c5)Cl
Canonical_SMILES	O=C(CNc1cc[nH+]c2c1ccc(c2)Cl)NCCOc1ccc2c(c1)[nH]c1c2ccnc1C
InChI	1/C25H22ClN5O2/c1-15-25-19(6-8-27-15)18-5-3-17(13-23(18)31-25)33-11-10-29-24(32)14-30-21-7-9-28-22-12-16(26)2-4-20(21)22/h2-9,12-13,31H,10-11,14H2,1H3,(H,28,30)(H,29,32)/p+1/fC25H23ClN5O2/h28-30H/q+1
InChI_3D	1S/C25H22ClN5O2/c1-15-25-19(6-8-27-15)18-5-3-17(13-23(18)31-25)33-11-10-29-24(32)14-30-21-7-9-28-22-12-16(26)2-4-20(21)22/h2-9,12-13,31H,10-11,14H2,1H3,(H,28,30)(H,29,32)/p+1
AuxInfo	1/1/N:22,4,3,2,1,5,6,9,10,24,25,7,8,23,20,19,18,11,13,12,17,14,15,21,16,33,27,26,30,29,28,31,32/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;d6;s1;s2;s5s11;s7s12;s8d11;d13;s6d12;s3d8;s4d7;s16;;s20;s21;;s24;s10d14;s9d20;s15s16;s17s23;s21s24;d21;s18s25;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;s30;s26;/rC:.9816,-.2059,0;-5.6629,-4.9874,0;;-6.328,-5.7391,0;3.3258,-.2052,0;-5.6168,-2.3321,0;-7.639,-4.5793,0;.3605,1.7075,0;4.3095,.0013,0;-6.6038,-2.1238,0;1.6513,.5386,0;-5.9766,-4.0379,0;2.6563,.5419,0;-6.9638,-3.8297,0;1.3429,1.4971,0;2.9705,1.497,0;-5.3065,-3.2913,0;-.3143,.9606,0;-7.3161,-5.5351,0;3.9487,1.7045,0;-2.9903,-2.0125,0;4.2571,2.6558,0;-3.6593,-2.7557,0;-2.6305,-.3182,0;-1.9615,.4251,0;-7.2808,-2.8747,0;4.6201,.9615,0;2.1552,2.0893,0;-4.3283,-3.499,0;-3.2995,-1.0615,0;-2.0121,-2.2202,0;-1.2925,1.1683,0;-7.9787,-6.284,0;1.1369,-.6812,0;-5.1731,-5.088,0;-.3337,-.3724,0;-6.1701,-6.2135,0;3.1701,-.6803,0;-5.2823,-1.9604,0;-8.1287,-4.4781,0;.2068,2.1833,0;4.6438,-.3705,0;-6.7585,-1.6483,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;-3.2876,-3.0902,0;-4.0309,-2.4212,0;-2.2588,-.6527,0;-3.0021,.0163,0;-2.3331,.7596,0;-1.5898,.0906,0;2.1548,2.5893,0;-4.1737,-3.9745,0;-3.7886,-.9576,0;-7.7702,-2.7721,0;
Duplicates	CHEMBL5186818_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186818_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186818_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186818_p7.sdf