CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188853_p7 (2530864)

Formula C₂₂H₂₇N₆O₂

MW 407.49

InChIKey WWBAAJGNNHHVBK-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 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 2.1703

PSA 95.42

MR 124.638

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.37921

PM7_Total_Energy_ev -4767.452

PM7_Electronic_Energy_ev -39437.17607

PM7_Dipole_Debye 9.30126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.229

PM7_LUMO_Energy_ev -4.438

PM7_COSMO_Area_square_ang 437.42

PM7_COSMO_Volue_cubic_ang 491.87

PM7_Electron_Affinity_ev 4.438

PM7_Ionization_Energy_ev 11.229

PM7_Energy_Gap_ev 6.791

PM7_Global_Hardness_ev 3.3955

PM7_Global_Softness_ev 0.2945074363127669

PM7_Chemical_Potential_ev -7.8335

PM7_Electronigativity_ev 7.8335

PM7_Back_Donation_Energy_ev -0.848875

PM7_Electrophilicity_ev 9.036036261228096

OPENEYE_Name 5-[4-[(2-ethyl-3-oxo-4~{H}-quinoxalin-6-yl)methyl]piperazin-4-ium-1-yl]-~{N}-methyl-pyridine-2-carboxamide

SMILES c1cc2c(cc1C[NH+]3CCN(CC3)c4ccc(nc4)C(=O)NC)[nH]c(=O)c(n2)CC

Canonical_SMILES CNC(=O)c1ccc(cn1)N1CC[NH+](CC1)Cc1ccc2c(c1)[nH]c(=O)c(n2)CC

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

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

AuxInfo 1/1/N:19,20,22,1,3,2,4,17,18,15,16,5,6,21,7,9,12,8,11,10,14,13,28,23,24,25,27,26,30,29/E:(8,9)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s3d6;s5d8;s4;;s12;s11;;;s15;s16;;;s7;s12s19;s6d11;s8d12;s10s13;s9s15s16;s17s18s21;s14s20;d13;d14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s28;s27;/rC:;.8679,-.4978,0;-4.4026,5.3756,0;-4.7496,6.3135,0;.8679,1.5135,0;-2.7736,5.9731,0;0,1.0057,0;1.7371,0,0;-3.4178,5.2015,0;1.7358,1.0057,0;-4.1053,7.0851,0;3.4748,.0022,0;3.4735,1.0079,0;-4.4524,8.0229,0;-2.0894,4.0921,0;-3.7191,3.4972,0;-1.7448,3.148,0;-3.3744,2.5531,0;3.8407,-1.3639,0;-5.7852,9.1291,0;-.8675,1.5032,0;4.3408,-.4979,0;-3.114,6.9188,0;2.6038,-.4989,0;2.6012,1.5124,0;-3.0749,4.2621,0;-2.3855,2.3738,0;-5.4381,8.1913,0;4.3394,1.5081,0;-3.8137,8.7924,0;-.4327,-.2506,0;.8677,-.9978,0;-4.723,4.9918,0;-5.2423,6.3984,0;.8679,2.0135,0;-2.2812,5.886,0;-2.0909,4.5921,0;-1.5972,4.1799,0;-4.1521,3.2472,0;-4.0401,3.8805,0;-1.3125,3.3992,0;-1.4215,2.7665,0;-3.3758,2.0531,0;-3.8669,2.4667,0;4.2736,-1.6139,0;3.4077,-1.1138,0;3.5906,-1.7969,0;-6.2541,8.9556,0;-5.3163,9.3027,0;-5.9587,9.598,0;-1.1162,1.0695,0;-.6187,1.9369,0;4.7738,-.748,0;4.5908,-.0649,0;2.5999,2.0124,0;-5.7575,7.8065,0;-2.557,1.9041,0;

Duplicates CHEMBL5188853_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188853_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188853_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188853_p7.sdf

Formula	C₂₂H₂₇N₆O₂
MW	407.49
InChIKey	WWBAAJGNNHHVBK-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	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	2.1703
PSA	95.42
MR	124.638
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.37921
PM7_Total_Energy_ev	-4767.452
PM7_Electronic_Energy_ev	-39437.17607
PM7_Dipole_Debye	9.30126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.229
PM7_LUMO_Energy_ev	-4.438
PM7_COSMO_Area_square_ang	437.42
PM7_COSMO_Volue_cubic_ang	491.87
PM7_Electron_Affinity_ev	4.438
PM7_Ionization_Energy_ev	11.229
PM7_Energy_Gap_ev	6.791
PM7_Global_Hardness_ev	3.3955
PM7_Global_Softness_ev	0.2945074363127669
PM7_Chemical_Potential_ev	-7.8335
PM7_Electronigativity_ev	7.8335
PM7_Back_Donation_Energy_ev	-0.848875
PM7_Electrophilicity_ev	9.036036261228096
OPENEYE_Name	5-[4-[(2-ethyl-3-oxo-4~{H}-quinoxalin-6-yl)methyl]piperazin-4-ium-1-yl]-~{N}-methyl-pyridine-2-carboxamide
SMILES	c1cc2c(cc1C[NH+]3CCN(CC3)c4ccc(nc4)C(=O)NC)[nH]c(=O)c(n2)CC
Canonical_SMILES	CNC(=O)c1ccc(cn1)N1CC[NH+](CC1)Cc1ccc2c(c1)[nH]c(=O)c(n2)CC
InChI	1/C22H26N6O2/c1-3-17-22(30)26-20-12-15(4-6-18(20)25-17)14-27-8-10-28(11-9-27)16-5-7-19(24-13-16)21(29)23-2/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,23,29)(H,26,30)/p+1/fC22H27N6O2/h23,26-27H/q+1
InChI_3D	1S/C22H26N6O2/c1-3-17-22(30)26-20-12-15(4-6-18(20)25-17)14-27-8-10-28(11-9-27)16-5-7-19(24-13-16)21(29)23-2/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,23,29)(H,26,30)/p+1
AuxInfo	1/1/N:19,20,22,1,3,2,4,17,18,15,16,5,6,21,7,9,12,8,11,10,14,13,28,23,24,25,27,26,30,29/E:(8,9)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s3d6;s5d8;s4;;s12;s11;;;s15;s16;;;s7;s12s19;s6d11;s8d12;s10s13;s9s15s16;s17s18s21;s14s20;d13;d14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s28;s27;/rC:;.8679,-.4978,0;-4.4026,5.3756,0;-4.7496,6.3135,0;.8679,1.5135,0;-2.7736,5.9731,0;0,1.0057,0;1.7371,0,0;-3.4178,5.2015,0;1.7358,1.0057,0;-4.1053,7.0851,0;3.4748,.0022,0;3.4735,1.0079,0;-4.4524,8.0229,0;-2.0894,4.0921,0;-3.7191,3.4972,0;-1.7448,3.148,0;-3.3744,2.5531,0;3.8407,-1.3639,0;-5.7852,9.1291,0;-.8675,1.5032,0;4.3408,-.4979,0;-3.114,6.9188,0;2.6038,-.4989,0;2.6012,1.5124,0;-3.0749,4.2621,0;-2.3855,2.3738,0;-5.4381,8.1913,0;4.3394,1.5081,0;-3.8137,8.7924,0;-.4327,-.2506,0;.8677,-.9978,0;-4.723,4.9918,0;-5.2423,6.3984,0;.8679,2.0135,0;-2.2812,5.886,0;-2.0909,4.5921,0;-1.5972,4.1799,0;-4.1521,3.2472,0;-4.0401,3.8805,0;-1.3125,3.3992,0;-1.4215,2.7665,0;-3.3758,2.0531,0;-3.8669,2.4667,0;4.2736,-1.6139,0;3.4077,-1.1138,0;3.5906,-1.7969,0;-6.2541,8.9556,0;-5.3163,9.3027,0;-5.9587,9.598,0;-1.1162,1.0695,0;-.6187,1.9369,0;4.7738,-.748,0;4.5908,-.0649,0;2.5999,2.0124,0;-5.7575,7.8065,0;-2.557,1.9041,0;
Duplicates	CHEMBL5188853_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188853_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188853_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188853_p7.sdf