CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197101_p7 (2539954)

Formula C₂₃H₂₈N₅O₂

MW 406.51

InChIKey CEIZJAXIHJZKRG-QWDRFAFSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

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 1.48

logP 2.7753

PSA 82.53

MR 126.843

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.0914

PM7_Total_Energy_ev -4717.91568

PM7_Electronic_Energy_ev -39333.88114

PM7_Dipole_Debye 9.44637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.217

PM7_LUMO_Energy_ev -4.324

PM7_COSMO_Area_square_ang 440.03

PM7_COSMO_Volue_cubic_ang 495.96

PM7_Electron_Affinity_ev 4.324

PM7_Ionization_Energy_ev 11.217

PM7_Energy_Gap_ev 6.893

PM7_Global_Hardness_ev 3.4465

PM7_Global_Softness_ev 0.2901494269548818

PM7_Chemical_Potential_ev -7.7705

PM7_Electronigativity_ev 7.7705

PM7_Back_Donation_Energy_ev -0.861625

PM7_Electrophilicity_ev 8.75970843609459

OPENEYE_Name 5-[4-[(3-ethyl-2-oxo-1~{H}-quinolin-7-yl)methyl]piperazin-4-ium-1-yl]-~{N}-methyl-pyridine-2-carboxamide

SMILES c1cc(cc2c1cc(c(=O)[nH]2)CC)C[NH+]3CCN(CC3)c4ccc(nc4)C(=O)NC

Canonical_SMILES CNC(=O)c1ccc(cn1)N1CC[NH+](CC1)Cc1ccc2c(c1)[nH]c(=O)c(c2)CC

InChI 1/C23H27N5O2/c1-3-17-13-18-5-4-16(12-21(18)26-22(17)29)15-27-8-10-28(11-9-27)19-6-7-20(25-14-19)23(30)24-2/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,24,30)(H,26,29)/p+1/fC23H28N5O2/h24,26-27H/q+1

InChI_3D 1S/C23H27N5O2/c1-3-17-13-18-5-4-16(12-21(18)26-22(17)29)15-27-8-10-28(11-9-27)19-6-7-20(25-14-19)23(30)24-2/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,24,30)(H,26,29)/p+1

AuxInfo 1/1/N:20,21,23,2,1,3,4,18,19,16,17,5,12,6,22,8,13,7,9,11,10,14,15,28,24,25,27,26,29,30/E:(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2d5;s3d6;s5d7;s4;s7;d12;s13;s11;;;s16;s17;;;s8;s13s20;s6d11;s10s14;s9s16s17;s18s19s22;s15s21;d14;d15;s1;s2;s3;s4;s5;s6;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;s28;s27;/rC:.8707,-.4993,0;;-5.9952,2.6016,0;-6.9799,2.4274,0;.8707,1.5185,0;-5.6881,.8939,0;1.7371,0,0;0,1.0089,0;-5.3475,1.8396,0;1.7414,1.0089,0;-7.3205,1.4817,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-8.3052,1.3076,0;-3.7192,1.2534,0;-4.0287,2.9604,0;-2.7302,1.4328,0;-3.0398,3.1397,0;5.496,-.0276,0;-9.9331,1.8992,0;-.8675,1.5063,0;4.9911,-.8908,0;-6.6763,.7101,0;2.6125,1.5125,0;-4.3636,2.0181,0;-2.3856,2.3768,0;-8.9483,2.0733,0;4.3535,1.4968,0;-8.6467,.3677,0;.8712,-.9993,0;-.4326,-.2506,0;-5.8258,3.0721,0;-7.3021,2.8098,0;.8707,2.0185,0;-5.3642,.5129,0;2.6011,-1.0053,0;-4.1514,1.0021,0;-3.5463,.7843,0;-4.0317,3.4604,0;-4.5217,3.0439,0;-2.7287,.9328,0;-2.2377,1.3465,0;-2.609,3.3935,0;-3.214,3.6084,0;5.0644,.2248,0;5.9276,-.28,0;5.7484,.404,0;-10.0201,2.3915,0;-9.846,1.4068,0;-10.4254,1.8121,0;-.6188,1.9401,0;-1.1162,1.0726,0;5.4227,-1.1432,0;4.7387,-1.3224,0;2.614,2.0125,0;-8.7776,2.5432,0;-2.0669,2.762,0;

Duplicates CHEMBL5197101_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197101_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197101_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197101_p7.sdf

Formula	C₂₃H₂₈N₅O₂
MW	406.51
InChIKey	CEIZJAXIHJZKRG-QWDRFAFSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
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	1.48
logP	2.7753
PSA	82.53
MR	126.843
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.0914
PM7_Total_Energy_ev	-4717.91568
PM7_Electronic_Energy_ev	-39333.88114
PM7_Dipole_Debye	9.44637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.217
PM7_LUMO_Energy_ev	-4.324
PM7_COSMO_Area_square_ang	440.03
PM7_COSMO_Volue_cubic_ang	495.96
PM7_Electron_Affinity_ev	4.324
PM7_Ionization_Energy_ev	11.217
PM7_Energy_Gap_ev	6.893
PM7_Global_Hardness_ev	3.4465
PM7_Global_Softness_ev	0.2901494269548818
PM7_Chemical_Potential_ev	-7.7705
PM7_Electronigativity_ev	7.7705
PM7_Back_Donation_Energy_ev	-0.861625
PM7_Electrophilicity_ev	8.75970843609459
OPENEYE_Name	5-[4-[(3-ethyl-2-oxo-1~{H}-quinolin-7-yl)methyl]piperazin-4-ium-1-yl]-~{N}-methyl-pyridine-2-carboxamide
SMILES	c1cc(cc2c1cc(c(=O)[nH]2)CC)C[NH+]3CCN(CC3)c4ccc(nc4)C(=O)NC
Canonical_SMILES	CNC(=O)c1ccc(cn1)N1CC[NH+](CC1)Cc1ccc2c(c1)[nH]c(=O)c(c2)CC
InChI	1/C23H27N5O2/c1-3-17-13-18-5-4-16(12-21(18)26-22(17)29)15-27-8-10-28(11-9-27)19-6-7-20(25-14-19)23(30)24-2/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,24,30)(H,26,29)/p+1/fC23H28N5O2/h24,26-27H/q+1
InChI_3D	1S/C23H27N5O2/c1-3-17-13-18-5-4-16(12-21(18)26-22(17)29)15-27-8-10-28(11-9-27)19-6-7-20(25-14-19)23(30)24-2/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,24,30)(H,26,29)/p+1
AuxInfo	1/1/N:20,21,23,2,1,3,4,18,19,16,17,5,12,6,22,8,13,7,9,11,10,14,15,28,24,25,27,26,29,30/E:(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2d5;s3d6;s5d7;s4;s7;d12;s13;s11;;;s16;s17;;;s8;s13s20;s6d11;s10s14;s9s16s17;s18s19s22;s15s21;d14;d15;s1;s2;s3;s4;s5;s6;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;s28;s27;/rC:.8707,-.4993,0;;-5.9952,2.6016,0;-6.9799,2.4274,0;.8707,1.5185,0;-5.6881,.8939,0;1.7371,0,0;0,1.0089,0;-5.3475,1.8396,0;1.7414,1.0089,0;-7.3205,1.4817,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-8.3052,1.3076,0;-3.7192,1.2534,0;-4.0287,2.9604,0;-2.7302,1.4328,0;-3.0398,3.1397,0;5.496,-.0276,0;-9.9331,1.8992,0;-.8675,1.5063,0;4.9911,-.8908,0;-6.6763,.7101,0;2.6125,1.5125,0;-4.3636,2.0181,0;-2.3856,2.3768,0;-8.9483,2.0733,0;4.3535,1.4968,0;-8.6467,.3677,0;.8712,-.9993,0;-.4326,-.2506,0;-5.8258,3.0721,0;-7.3021,2.8098,0;.8707,2.0185,0;-5.3642,.5129,0;2.6011,-1.0053,0;-4.1514,1.0021,0;-3.5463,.7843,0;-4.0317,3.4604,0;-4.5217,3.0439,0;-2.7287,.9328,0;-2.2377,1.3465,0;-2.609,3.3935,0;-3.214,3.6084,0;5.0644,.2248,0;5.9276,-.28,0;5.7484,.404,0;-10.0201,2.3915,0;-9.846,1.4068,0;-10.4254,1.8121,0;-.6188,1.9401,0;-1.1162,1.0726,0;5.4227,-1.1432,0;4.7387,-1.3224,0;2.614,2.0125,0;-8.7776,2.5432,0;-2.0669,2.762,0;
Duplicates	CHEMBL5197101_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197101_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197101_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197101_p7.sdf