CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193306_p7 (2535795)

Formula C₂₅H₂₃ClN₅O₂

MW 460.94

InChIKey UTJIIBRRQZABHY-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 159.46386

PM7_Total_Energy_ev -5162.40238

PM7_Electronic_Energy_ev -50850.29

PM7_Dipole_Debye 9.86206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.932

PM7_LUMO_Energy_ev -5.15

PM7_COSMO_Area_square_ang 378.18

PM7_COSMO_Volue_cubic_ang 539.8

PM7_Electron_Affinity_ev 5.15

PM7_Ionization_Energy_ev 10.932

PM7_Energy_Gap_ev 5.782

PM7_Global_Hardness_ev 2.891

PM7_Global_Softness_ev 0.3459010722933241

PM7_Chemical_Potential_ev -8.041

PM7_Electronigativity_ev 8.041

PM7_Back_Donation_Energy_ev -0.72275

PM7_Electrophilicity_ev 11.182580594949844

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

SMILES c1cc(cc2c1c(cc[nH+]2)NCC(=O)NCCOc3ccc4c(c3)c5ccnc(c5[nH]4)C)Cl

Canonical_SMILES O=C(CNc1cc[nH+]c2c1ccc(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)/p+1/fC25H23ClN5O2/h28-30H/q+1

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)/p+1

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:56nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-.4771,-8.3244,0;

Duplicates CHEMBL5193306_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193306_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193306_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193306_p7.sdf

Formula	C₂₅H₂₃ClN₅O₂
MW	460.94
InChIKey	UTJIIBRRQZABHY-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	159.46386
PM7_Total_Energy_ev	-5162.40238
PM7_Electronic_Energy_ev	-50850.29
PM7_Dipole_Debye	9.86206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.932
PM7_LUMO_Energy_ev	-5.15
PM7_COSMO_Area_square_ang	378.18
PM7_COSMO_Volue_cubic_ang	539.8
PM7_Electron_Affinity_ev	5.15
PM7_Ionization_Energy_ev	10.932
PM7_Energy_Gap_ev	5.782
PM7_Global_Hardness_ev	2.891
PM7_Global_Softness_ev	0.3459010722933241
PM7_Chemical_Potential_ev	-8.041
PM7_Electronigativity_ev	8.041
PM7_Back_Donation_Energy_ev	-0.72275
PM7_Electrophilicity_ev	11.182580594949844
OPENEYE_Name	2-[(7-chloroquinolin-1-ium-4-yl)amino]-~{N}-[2-[(1-methyl-9~{H}-pyrido[3,4-b]indol-6-yl)oxy]ethyl]acetamide
SMILES	c1cc(cc2c1c(cc[nH+]2)NCC(=O)NCCOc3ccc4c(c3)c5ccnc(c5[nH]4)C)Cl
Canonical_SMILES	O=C(CNc1cc[nH+]c2c1ccc(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)/p+1/fC25H23ClN5O2/h28-30H/q+1
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)/p+1
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:56nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-.4771,-8.3244,0;
Duplicates	CHEMBL5193306_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193306_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193306_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193306_p7.sdf