CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186818_p0 (2528682)

Formula C₂₅H₂₂ClN₅O₂

MW 459.93

InChIKey CABGQNLLWBJORV-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 5.2971

PSA 91.93

MR 131.618

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.98463

PM7_Total_Energy_ev -5155.08463

PM7_Electronic_Energy_ev -49507.42903

PM7_Dipole_Debye 6.10807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 386.81

PM7_COSMO_Volue_cubic_ang 539.62

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 3.1019121283872666

OPENEYE_Name 2-[(7-chloro-4-quinolyl)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)CNc4ccnc5c4ccc(c5)Cl

Canonical_SMILES O=C(CNc1ccnc2c1ccc(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)/f/h29-30H

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)

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:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL5186818_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186818_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186818_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186818_p0.sdf

Formula	C₂₅H₂₂ClN₅O₂
MW	459.93
InChIKey	CABGQNLLWBJORV-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	5.2971
PSA	91.93
MR	131.618
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.98463
PM7_Total_Energy_ev	-5155.08463
PM7_Electronic_Energy_ev	-49507.42903
PM7_Dipole_Debye	6.10807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	386.81
PM7_COSMO_Volue_cubic_ang	539.62
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	3.1019121283872666
OPENEYE_Name	2-[(7-chloro-4-quinolyl)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)CNc4ccnc5c4ccc(c5)Cl
Canonical_SMILES	O=C(CNc1ccnc2c1ccc(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)/f/h29-30H
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)
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:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL5186818_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186818_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186818_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186818_p0.sdf