CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193306_p0 (2535794)

Formula C₂₅H₂₂ClN₅O₂

MW 459.93

InChIKey UTJIIBRRQZABHY-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 25.78493

PM7_Total_Energy_ev -5154.98436

PM7_Electronic_Energy_ev -49172.40707

PM7_Dipole_Debye 6.96637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 391.58

PM7_COSMO_Volue_cubic_ang 542.02

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 7.466

PM7_Global_Hardness_ev 3.733

PM7_Global_Softness_ev 0.2678810608090008

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -0.93325

PM7_Electrophilicity_ev 3.020760916153228

OPENEYE_Name 2-[(7-chloro-4-quinolyl)amino]-~{N}-[2-[(1-methyl-9~{H}-pyrido[3,4-b]indol-6-yl)oxy]ethyl]acetamide

SMILES c1cc(cc2c1c(ccn2)NCC(=O)NCCOc3ccc4c(c3)c5ccnc(c5[nH]4)C)Cl

Canonical_SMILES O=C(CNc1ccnc2c1ccc(c2)Cl)NCCOc1ccc2c(c1)c1ccnc(c1[nH]2)C

InChI 1/C25H22ClN5O2/c1-15-25-18(6-8-27-15)20-13-17(3-5-22(20)31-25)33-11-10-29-24(32)14-30-21-7-9-28-23-12-16(26)2-4-19(21)23/h2-9,12-13,31H,10-11,14H2,1H3,(H,28,30)(H,29,32)/f/h29-30H

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

AuxInfo 1/1/N:22,4,3,1,2,5,6,9,10,24,25,8,7,23,20,19,18,12,11,13,17,15,14,21,16,33,27,26,30,29,28,31,32/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;d5;d6;s1;s5;s7s12;s8s11;s2d13;d12;s6d11;s3d7;s4d8;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:2.4934,-7.6006,0;.3605,1.7075,0;-.3143,.9606,0;2.814,-8.5518,0;3.3258,-.2052,0;.2139,-6.238,0;.9816,-.2059,0;1.1552,-9.1108,0;4.3095,.0013,0;-.4583,-6.9901,0;1.5138,-7.3997,0;2.6563,.5419,0;1.6513,.5386,0;.8415,-8.152,0;1.3429,1.4971,0;2.9705,1.497,0;1.2002,-6.4467,0;;2.1448,-9.3069,0;3.9487,1.7045,0;1.2451,-3.8013,0;4.2571,2.6558,0;1.5563,-4.7516,0;-.0448,-2.6454,0;-.3561,-1.695,0;-.1444,-7.9512,0;4.6201,.9615,0;2.1552,2.0893,0;1.8676,-5.7019,0;.2664,-3.5957,0;1.9124,-3.0566,0;-.6674,-.7447,0;2.4642,-10.2545,0;2.8246,-7.2261,0;.2068,2.1833,0;-.8034,1.0645,0;3.304,-8.6511,0;3.1701,-.6804,0;.0583,-5.7628,0;1.1369,-.6812,0;.8236,-9.485,0;4.6438,-.3705,0;-.9477,-6.8874,0;3.7814,2.8099,0;4.4113,3.1314,0;4.7327,2.5016,0;2.0315,-4.596,0;1.0812,-4.9072,0;.4303,-2.4897,0;-.52,-2.801,0;-.8313,-1.8507,0;.1191,-1.5394,0;2.1548,2.5893,0;2.3569,-5.8047,0;-.0673,-3.9681,0;

Duplicates CHEMBL5193306_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193306_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193306_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193306_p0.sdf

Formula	C₂₅H₂₂ClN₅O₂
MW	459.93
InChIKey	UTJIIBRRQZABHY-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	25.78493
PM7_Total_Energy_ev	-5154.98436
PM7_Electronic_Energy_ev	-49172.40707
PM7_Dipole_Debye	6.96637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	391.58
PM7_COSMO_Volue_cubic_ang	542.02
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	7.466
PM7_Global_Hardness_ev	3.733
PM7_Global_Softness_ev	0.2678810608090008
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-0.93325
PM7_Electrophilicity_ev	3.020760916153228
OPENEYE_Name	2-[(7-chloro-4-quinolyl)amino]-~{N}-[2-[(1-methyl-9~{H}-pyrido[3,4-b]indol-6-yl)oxy]ethyl]acetamide
SMILES	c1cc(cc2c1c(ccn2)NCC(=O)NCCOc3ccc4c(c3)c5ccnc(c5[nH]4)C)Cl
Canonical_SMILES	O=C(CNc1ccnc2c1ccc(c2)Cl)NCCOc1ccc2c(c1)c1ccnc(c1[nH]2)C
InChI	1/C25H22ClN5O2/c1-15-25-18(6-8-27-15)20-13-17(3-5-22(20)31-25)33-11-10-29-24(32)14-30-21-7-9-28-23-12-16(26)2-4-19(21)23/h2-9,12-13,31H,10-11,14H2,1H3,(H,28,30)(H,29,32)/f/h29-30H
InChI_3D	1S/C25H22ClN5O2/c1-15-25-18(6-8-27-15)20-13-17(3-5-22(20)31-25)33-11-10-29-24(32)14-30-21-7-9-28-23-12-16(26)2-4-19(21)23/h2-9,12-13,31H,10-11,14H2,1H3,(H,28,30)(H,29,32)
AuxInfo	1/1/N:22,4,3,1,2,5,6,9,10,24,25,8,7,23,20,19,18,12,11,13,17,15,14,21,16,33,27,26,30,29,28,31,32/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;d5;d6;s1;s5;s7s12;s8s11;s2d13;d12;s6d11;s3d7;s4d8;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:2.4934,-7.6006,0;.3605,1.7075,0;-.3143,.9606,0;2.814,-8.5518,0;3.3258,-.2052,0;.2139,-6.238,0;.9816,-.2059,0;1.1552,-9.1108,0;4.3095,.0013,0;-.4583,-6.9901,0;1.5138,-7.3997,0;2.6563,.5419,0;1.6513,.5386,0;.8415,-8.152,0;1.3429,1.4971,0;2.9705,1.497,0;1.2002,-6.4467,0;;2.1448,-9.3069,0;3.9487,1.7045,0;1.2451,-3.8013,0;4.2571,2.6558,0;1.5563,-4.7516,0;-.0448,-2.6454,0;-.3561,-1.695,0;-.1444,-7.9512,0;4.6201,.9615,0;2.1552,2.0893,0;1.8676,-5.7019,0;.2664,-3.5957,0;1.9124,-3.0566,0;-.6674,-.7447,0;2.4642,-10.2545,0;2.8246,-7.2261,0;.2068,2.1833,0;-.8034,1.0645,0;3.304,-8.6511,0;3.1701,-.6804,0;.0583,-5.7628,0;1.1369,-.6812,0;.8236,-9.485,0;4.6438,-.3705,0;-.9477,-6.8874,0;3.7814,2.8099,0;4.4113,3.1314,0;4.7327,2.5016,0;2.0315,-4.596,0;1.0812,-4.9072,0;.4303,-2.4897,0;-.52,-2.801,0;-.8313,-1.8507,0;.1191,-1.5394,0;2.1548,2.5893,0;2.3569,-5.8047,0;-.0673,-3.9681,0;
Duplicates	CHEMBL5193306_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193306_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193306_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193306_p0.sdf