CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197101_p0 (2539953)

Formula C₂₃H₂₇N₅O₂

MW 405.5

InChIKey CEIZJAXIHJZKRG-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.5611

PSA 81.33

MR 125.88

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.15773

PM7_Total_Energy_ev -4710.90171

PM7_Electronic_Energy_ev -38870.60456

PM7_Dipole_Debye 5.60377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -0.849

PM7_COSMO_Area_square_ang 438.59

PM7_COSMO_Volue_cubic_ang 491.17

PM7_Electron_Affinity_ev 0.849

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 2.8809346312532234

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

SMILES c1cc(cc2c1cc(c(=O)[nH]2)CC)CN3CCN(CC3)c4ccc(nc4)C(=O)NC

Canonical_SMILES CNC(=O)c1ccc(cn1)N1CCN(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)/f/h24,26H

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)

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:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8707,-.4993,0;;-5.2117,2.9998,0;-6.0813,3.4935,0;.8707,1.5185,0;-4.3508,4.5063,0;1.7371,0,0;0,1.0089,0;-4.3464,3.5011,0;1.7414,1.0089,0;-6.0858,4.4987,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-6.9555,4.9923,0;-2.6157,3.5087,0;-3.4787,2.0037,0;-1.7438,3.0087,0;-2.6067,1.5037,0;5.496,-.0276,0;-8.6875,4.9795,0;-.8675,1.5063,0;4.9911,-.8908,0;-5.2205,5.0102,0;2.6125,1.5125,0;-3.4789,3.0037,0;-1.735,2.0038,0;-7.8178,4.4859,0;4.3535,1.4968,0;-6.9628,5.9923,0;.8712,-.9993,0;-.4326,-.2506,0;-5.2095,2.4998,0;-6.5129,3.2409,0;.8707,2.0185,0;-3.9182,4.757,0;2.6011,-1.0053,0;-2.9389,3.8901,0;-2.2958,3.8929,0;-3.6487,1.5335,0;-3.9712,2.09,0;-1.5751,3.4794,0;-1.2508,2.9252,0;-2.2857,1.1204,0;-2.9277,1.1204,0;5.0644,.2248,0;5.9276,-.28,0;5.7484,.404,0;-8.9343,4.5447,0;-8.4407,5.4144,0;-9.1223,5.2263,0;-1.1162,1.0726,0;-.6188,1.9401,0;5.4227,-1.1432,0;4.7387,-1.3224,0;2.614,2.0125,0;-7.8141,3.9859,0;

Duplicates CHEMBL5197101_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197101_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197101_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197101_p0.sdf

Formula	C₂₃H₂₇N₅O₂
MW	405.5
InChIKey	CEIZJAXIHJZKRG-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.5611
PSA	81.33
MR	125.88
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.15773
PM7_Total_Energy_ev	-4710.90171
PM7_Electronic_Energy_ev	-38870.60456
PM7_Dipole_Debye	5.60377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-0.849
PM7_COSMO_Area_square_ang	438.59
PM7_COSMO_Volue_cubic_ang	491.17
PM7_Electron_Affinity_ev	0.849
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	2.8809346312532234
OPENEYE_Name	5-[4-[(3-ethyl-2-oxo-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide
SMILES	c1cc(cc2c1cc(c(=O)[nH]2)CC)CN3CCN(CC3)c4ccc(nc4)C(=O)NC
Canonical_SMILES	CNC(=O)c1ccc(cn1)N1CCN(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)/f/h24,26H
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)
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:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8707,-.4993,0;;-5.2117,2.9998,0;-6.0813,3.4935,0;.8707,1.5185,0;-4.3508,4.5063,0;1.7371,0,0;0,1.0089,0;-4.3464,3.5011,0;1.7414,1.0089,0;-6.0858,4.4987,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-6.9555,4.9923,0;-2.6157,3.5087,0;-3.4787,2.0037,0;-1.7438,3.0087,0;-2.6067,1.5037,0;5.496,-.0276,0;-8.6875,4.9795,0;-.8675,1.5063,0;4.9911,-.8908,0;-5.2205,5.0102,0;2.6125,1.5125,0;-3.4789,3.0037,0;-1.735,2.0038,0;-7.8178,4.4859,0;4.3535,1.4968,0;-6.9628,5.9923,0;.8712,-.9993,0;-.4326,-.2506,0;-5.2095,2.4998,0;-6.5129,3.2409,0;.8707,2.0185,0;-3.9182,4.757,0;2.6011,-1.0053,0;-2.9389,3.8901,0;-2.2958,3.8929,0;-3.6487,1.5335,0;-3.9712,2.09,0;-1.5751,3.4794,0;-1.2508,2.9252,0;-2.2857,1.1204,0;-2.9277,1.1204,0;5.0644,.2248,0;5.9276,-.28,0;5.7484,.404,0;-8.9343,4.5447,0;-8.4407,5.4144,0;-9.1223,5.2263,0;-1.1162,1.0726,0;-.6188,1.9401,0;5.4227,-1.1432,0;4.7387,-1.3224,0;2.614,2.0125,0;-7.8141,3.9859,0;
Duplicates	CHEMBL5197101_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197101_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197101_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197101_p0.sdf