CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195580_p7 (2538315)

Formula C₂₂H₂₇N₆O₂

MW 407.49

InChIKey NFVDWUAJZMYDKN-ZHCMSSPGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.1703

PSA 95.42

MR 124.638

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.4375

PM7_Total_Energy_ev -4767.62886

PM7_Electronic_Energy_ev -39535.74898

PM7_Dipole_Debye 11.73472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.409

PM7_LUMO_Energy_ev -4.319

PM7_COSMO_Area_square_ang 436.32

PM7_COSMO_Volue_cubic_ang 489.61

PM7_Electron_Affinity_ev 4.319

PM7_Ionization_Energy_ev 11.409

PM7_Energy_Gap_ev 7.09

PM7_Global_Hardness_ev 3.545

PM7_Global_Softness_ev 0.2820874471086037

PM7_Chemical_Potential_ev -7.864

PM7_Electronigativity_ev 7.864

PM7_Back_Donation_Energy_ev -0.88625

PM7_Electrophilicity_ev 8.722495909732016

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

SMILES c1cc(cc2c1cc(c(=O)[nH]2)CC)C[NH+]3CCN(CC3)c4cnc(cn4)C(=O)NC

Canonical_SMILES CNC(=O)c1cnc(cn1)N1CC[NH+](CC1)Cc1ccc2c(c1)[nH]c(=O)c(c2)CC

InChI 1/C22H26N6O2/c1-3-16-11-17-5-4-15(10-18(17)26-21(16)29)14-27-6-8-28(9-7-27)20-13-24-19(12-25-20)22(30)23-2/h4-5,10-13H,3,6-9,14H2,1-2H3,(H,23,30)(H,26,29)/p+1/fC22H27N6O2/h23,26-27H/q+1

InChI_3D 1S/C22H26N6O2/c1-3-16-11-17-5-4-15(10-18(17)26-21(16)29)14-27-6-8-28(9-7-27)20-13-24-19(12-25-20)22(30)23-2/h4-5,10-13H,3,6-9,14H2,1-2H3,(H,23,30)(H,26,29)/p+1

AuxInfo 1/1/N:19,20,22,2,1,17,18,15,16,3,11,4,5,21,7,12,6,8,9,10,13,14,28,23,24,25,27,26,29,30/E:(6,7)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2d3;s3d6;d4;s5;s6;d11;s12;s9;;;s15;s16;;;s7;s12s19;d5s9;s4d10;s8s13;s10s15s16;s17s18s21;s14s20;d13;d14;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s28;s27;/rC:.8707,-.4993,0;;.8707,1.5185,0;-6.6742,.7219,0;-5.9951,2.6083,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;-7.3218,1.4905,0;-5.3475,1.8396,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-8.3065,1.3163,0;-3.7192,1.2534,0;-4.0287,2.9604,0;-2.7302,1.4328,0;-3.0398,3.1397,0;5.496,-.0276,0;-9.9345,1.9077,0;-.8675,1.5063,0;4.9911,-.8908,0;-6.9791,2.43,0;-5.6839,.8926,0;2.6125,1.5125,0;-4.3636,2.0181,0;-2.3856,2.3768,0;-8.9498,2.0819,0;4.3535,1.4968,0;-8.648,.3764,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;-6.8456,.2522,0;-5.8257,3.0787,0;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;-10.0216,2.4,0;-9.8474,1.4153,0;-10.4268,1.8206,0;-.6188,1.9401,0;-1.1162,1.0726,0;5.4227,-1.1432,0;4.7387,-1.3224,0;2.614,2.0125,0;-8.7791,2.5519,0;-2.0669,2.762,0;

Duplicates CHEMBL5195580_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195580_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195580_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195580_p7.sdf

Formula	C₂₂H₂₇N₆O₂
MW	407.49
InChIKey	NFVDWUAJZMYDKN-ZHCMSSPGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.1703
PSA	95.42
MR	124.638
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.4375
PM7_Total_Energy_ev	-4767.62886
PM7_Electronic_Energy_ev	-39535.74898
PM7_Dipole_Debye	11.73472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.409
PM7_LUMO_Energy_ev	-4.319
PM7_COSMO_Area_square_ang	436.32
PM7_COSMO_Volue_cubic_ang	489.61
PM7_Electron_Affinity_ev	4.319
PM7_Ionization_Energy_ev	11.409
PM7_Energy_Gap_ev	7.09
PM7_Global_Hardness_ev	3.545
PM7_Global_Softness_ev	0.2820874471086037
PM7_Chemical_Potential_ev	-7.864
PM7_Electronigativity_ev	7.864
PM7_Back_Donation_Energy_ev	-0.88625
PM7_Electrophilicity_ev	8.722495909732016
OPENEYE_Name	5-[4-[(3-ethyl-2-oxo-1~{H}-quinolin-7-yl)methyl]piperazin-4-ium-1-yl]-~{N}-methyl-pyrazine-2-carboxamide
SMILES	c1cc(cc2c1cc(c(=O)[nH]2)CC)C[NH+]3CCN(CC3)c4cnc(cn4)C(=O)NC
Canonical_SMILES	CNC(=O)c1cnc(cn1)N1CC[NH+](CC1)Cc1ccc2c(c1)[nH]c(=O)c(c2)CC
InChI	1/C22H26N6O2/c1-3-16-11-17-5-4-15(10-18(17)26-21(16)29)14-27-6-8-28(9-7-27)20-13-24-19(12-25-20)22(30)23-2/h4-5,10-13H,3,6-9,14H2,1-2H3,(H,23,30)(H,26,29)/p+1/fC22H27N6O2/h23,26-27H/q+1
InChI_3D	1S/C22H26N6O2/c1-3-16-11-17-5-4-15(10-18(17)26-21(16)29)14-27-6-8-28(9-7-27)20-13-24-19(12-25-20)22(30)23-2/h4-5,10-13H,3,6-9,14H2,1-2H3,(H,23,30)(H,26,29)/p+1
AuxInfo	1/1/N:19,20,22,2,1,17,18,15,16,3,11,4,5,21,7,12,6,8,9,10,13,14,28,23,24,25,27,26,29,30/E:(6,7)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2d3;s3d6;d4;s5;s6;d11;s12;s9;;;s15;s16;;;s7;s12s19;d5s9;s4d10;s8s13;s10s15s16;s17s18s21;s14s20;d13;d14;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s28;s27;/rC:.8707,-.4993,0;;.8707,1.5185,0;-6.6742,.7219,0;-5.9951,2.6083,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;-7.3218,1.4905,0;-5.3475,1.8396,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-8.3065,1.3163,0;-3.7192,1.2534,0;-4.0287,2.9604,0;-2.7302,1.4328,0;-3.0398,3.1397,0;5.496,-.0276,0;-9.9345,1.9077,0;-.8675,1.5063,0;4.9911,-.8908,0;-6.9791,2.43,0;-5.6839,.8926,0;2.6125,1.5125,0;-4.3636,2.0181,0;-2.3856,2.3768,0;-8.9498,2.0819,0;4.3535,1.4968,0;-8.648,.3764,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;-6.8456,.2522,0;-5.8257,3.0787,0;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;-10.0216,2.4,0;-9.8474,1.4153,0;-10.4268,1.8206,0;-.6188,1.9401,0;-1.1162,1.0726,0;5.4227,-1.1432,0;4.7387,-1.3224,0;2.614,2.0125,0;-8.7791,2.5519,0;-2.0669,2.762,0;
Duplicates	CHEMBL5195580_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195580_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195580_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195580_p7.sdf