CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196826_p7 (2539664)

Formula C₂₀H₂₄N₇O₂S

MW 426.52

InChIKey IEQARKMLRVUXFU-XSBPNJKVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 2.037

PSA 132.79

MR 124.828

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.86071

PM7_Total_Energy_ev -4843.19507

PM7_Electronic_Energy_ev -38749.31004

PM7_Dipole_Debye 12.86236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.239

PM7_LUMO_Energy_ev -4.064

PM7_COSMO_Area_square_ang 441.55

PM7_COSMO_Volue_cubic_ang 494.18

PM7_Electron_Affinity_ev 4.064

PM7_Ionization_Energy_ev 11.239

PM7_Energy_Gap_ev 7.175

PM7_Global_Hardness_ev 3.5875

PM7_Global_Softness_ev 0.2787456445993031

PM7_Chemical_Potential_ev -7.6515

PM7_Electronigativity_ev 7.6515

PM7_Back_Donation_Energy_ev -0.896875

PM7_Electrophilicity_ev 8.159644912891986

OPENEYE_Name 2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-ium-1-yl]-~{N}-quinoxalin-6-yl-acetamide

SMILES c1cc(cc2c1nccn2)NC(=O)C[NH+]3CCN(CC3)Cc4cnc(s4)NC(=O)C

Canonical_SMILES O=C(Nc1ccc2c(c1)nccn2)C[NH+]1CCN(CC1)Cc1cnc(s1)NC(=O)C

InChI 1/C20H23N7O2S/c1-14(28)24-20-23-11-16(30-20)12-26-6-8-27(9-7-26)13-19(29)25-15-2-3-17-18(10-15)22-5-4-21-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,29)(H,23,24,28)/p+1/fC20H24N7O2S/h24-25,27H/q+1

InChI_3D 1S/C20H23N7O2S/c1-14(28)24-20-23-11-16(30-20)12-26-6-8-27(9-7-26)13-19(29)25-15-2-3-17-18(10-15)22-5-4-21-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,29)(H,23,24,28)/p+1

AuxInfo 1/1/N:18,2,1,4,5,14,15,16,17,3,6,19,20,12,9,10,7,8,13,11,21,22,23,27,26,24,25,28,29,30/E:(6,7)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1;s3s7;s2d3;d6;;;;;;s14;s15;s12;s10;s13;s4d7;s5d8;s6d11;s14s15s19;s16s17s20;s9s13;s11s12;d12;d13;s10s11;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s26;s27;s25;/rC:.8679,.5078,0;;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;-7.6276,-2.2866,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-7.1924,-3.187,0;-8.7965,-3.4109,0;-9.7682,-4.8447,0;-.8639,-2.5069,0;-4.5819,-2.7678,0;-4.884,-4.476,0;-3.5922,-2.9428,0;-3.8943,-4.6511,0;-10.668,-5.2811,0;-6.2077,-3.3611,0;-1.7292,-3.0082,0;2.6012,.5067,0;2.6038,-1.5046,0;-8.6194,-2.4251,0;-5.223,-3.5352,0;-3.2435,-3.8853,0;-.8653,-1.5069,0;-9.6962,-3.8473,0;-8.9404,-5.4057,0;.0028,-3.0057,0;-7.9102,-3.8836,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-7.3919,-1.8456,0;-5.0153,-2.5183,0;-4.4111,-2.2978,0;-4.8848,-4.976,0;-5.3767,-4.5617,0;-3.5929,-2.4428,0;-3.1001,-2.8543,0;-3.4624,-4.903,0;-4.0665,-5.1205,0;-10.4498,-5.731,0;-10.8862,-4.8312,0;-11.1178,-5.4993,0;-6.1206,-2.8687,0;-6.2948,-3.8535,0;-1.4786,-3.4408,0;-1.9798,-2.5755,0;-1.2987,-1.2575,0;-10.1101,-3.5668,0;-2.923,-4.2691,0;

Duplicates CHEMBL5196826_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196826_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196826_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196826_p7.sdf

Formula	C₂₀H₂₄N₇O₂S
MW	426.52
InChIKey	IEQARKMLRVUXFU-XSBPNJKVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	2.037
PSA	132.79
MR	124.828
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.86071
PM7_Total_Energy_ev	-4843.19507
PM7_Electronic_Energy_ev	-38749.31004
PM7_Dipole_Debye	12.86236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.239
PM7_LUMO_Energy_ev	-4.064
PM7_COSMO_Area_square_ang	441.55
PM7_COSMO_Volue_cubic_ang	494.18
PM7_Electron_Affinity_ev	4.064
PM7_Ionization_Energy_ev	11.239
PM7_Energy_Gap_ev	7.175
PM7_Global_Hardness_ev	3.5875
PM7_Global_Softness_ev	0.2787456445993031
PM7_Chemical_Potential_ev	-7.6515
PM7_Electronigativity_ev	7.6515
PM7_Back_Donation_Energy_ev	-0.896875
PM7_Electrophilicity_ev	8.159644912891986
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-ium-1-yl]-~{N}-quinoxalin-6-yl-acetamide
SMILES	c1cc(cc2c1nccn2)NC(=O)C[NH+]3CCN(CC3)Cc4cnc(s4)NC(=O)C
Canonical_SMILES	O=C(Nc1ccc2c(c1)nccn2)C[NH+]1CCN(CC1)Cc1cnc(s1)NC(=O)C
InChI	1/C20H23N7O2S/c1-14(28)24-20-23-11-16(30-20)12-26-6-8-27(9-7-26)13-19(29)25-15-2-3-17-18(10-15)22-5-4-21-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,29)(H,23,24,28)/p+1/fC20H24N7O2S/h24-25,27H/q+1
InChI_3D	1S/C20H23N7O2S/c1-14(28)24-20-23-11-16(30-20)12-26-6-8-27(9-7-26)13-19(29)25-15-2-3-17-18(10-15)22-5-4-21-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,29)(H,23,24,28)/p+1
AuxInfo	1/1/N:18,2,1,4,5,14,15,16,17,3,6,19,20,12,9,10,7,8,13,11,21,22,23,27,26,24,25,28,29,30/E:(6,7)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1;s3s7;s2d3;d6;;;;;;s14;s15;s12;s10;s13;s4d7;s5d8;s6d11;s14s15s19;s16s17s20;s9s13;s11s12;d12;d13;s10s11;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s26;s27;s25;/rC:.8679,.5078,0;;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;-7.6276,-2.2866,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-7.1924,-3.187,0;-8.7965,-3.4109,0;-9.7682,-4.8447,0;-.8639,-2.5069,0;-4.5819,-2.7678,0;-4.884,-4.476,0;-3.5922,-2.9428,0;-3.8943,-4.6511,0;-10.668,-5.2811,0;-6.2077,-3.3611,0;-1.7292,-3.0082,0;2.6012,.5067,0;2.6038,-1.5046,0;-8.6194,-2.4251,0;-5.223,-3.5352,0;-3.2435,-3.8853,0;-.8653,-1.5069,0;-9.6962,-3.8473,0;-8.9404,-5.4057,0;.0028,-3.0057,0;-7.9102,-3.8836,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-7.3919,-1.8456,0;-5.0153,-2.5183,0;-4.4111,-2.2978,0;-4.8848,-4.976,0;-5.3767,-4.5617,0;-3.5929,-2.4428,0;-3.1001,-2.8543,0;-3.4624,-4.903,0;-4.0665,-5.1205,0;-10.4498,-5.731,0;-10.8862,-4.8312,0;-11.1178,-5.4993,0;-6.1206,-2.8687,0;-6.2948,-3.8535,0;-1.4786,-3.4408,0;-1.9798,-2.5755,0;-1.2987,-1.2575,0;-10.1101,-3.5668,0;-2.923,-4.2691,0;
Duplicates	CHEMBL5196826_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196826_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196826_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196826_p7.sdf