CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17675_t0 (6538)

Formula C₂₆H₂₁N₃O₉S₂

MW 583.59

InChIKey PTGHKNQEZNRQKY-SHHOZWNJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.51

logP 5.396

PSA 194.12

MR 144.596

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.48321

PM7_Total_Energy_ev -7044.54958

PM7_Electronic_Energy_ev -61499.34297

PM7_Dipole_Debye 7.79275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.809

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 532.07

PM7_COSMO_Volue_cubic_ang 617.94

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 7.809

PM7_Energy_Gap_ev 6.693

PM7_Global_Hardness_ev 3.3465

PM7_Global_Softness_ev 0.29881966233378154

PM7_Chemical_Potential_ev -4.4625

PM7_Electronigativity_ev 4.4625

PM7_Back_Donation_Energy_ev -0.836625

PM7_Electrophilicity_ev 2.975333370685791

OPENEYE_Name [4-[[8-benzyl-3-oxo-6-(4-sulfooxyphenyl)-7~{H}-imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] hydrogen sulfate

SMILES c1ccc(cc1)Cc2c-3nc(c(=O)n3cc([nH]2)c4ccc(cc4)OS(=O)(=O)O)Cc5ccc(cc5)OS(=O)(=O)O

Canonical_SMILES O=c1c(Cc2ccc(cc2)OS(=O)(=O)O)nc2n1cc([nH]c2Cc1ccccc1)c1ccc(cc1)OS(=O)(=O)O

InChI 1/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)/f/h31,34H

InChI_3D 1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)

AuxInfo 1/1/N:1,2,3,6,7,8,9,4,5,12,13,10,11,25,26,19,15,16,14,18,17,21,23,20,22,24,28,27,29,30,33,34,36,31,32,35,38,37,40,39/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(31,32,33)(34,35,36)/F:1,2,3,6,7,8,9,4,5,12,13,10,11,25,26,19,15,16,14,18,17,21,23,20,22,24,28,27,29,30,36,33,34,35,31,32,38,37,40,39/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(32,33)(35,36)/CRV:39.6,40.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;;s14d19;;d21;;s23;s15s21;s16s23;s22d23;s20s21;s19s22s24;d24;;;;;;;s17;s18;d31d32s35s37;d33d34s36s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s25;s25;s26;s26;s28;s35;s36;/rC:.8657,-5.5141,0;-.0015,-5.0161,0;1.7335,-5.0171,0;-1.7306,-.0076,0;-.8675,1.4975,0;-.0009,-4.0109,0;1.7341,-4.0119,0;5.7832,.364,0;5.7834,-1.371,0;-2.6026,.4925,0;-1.7395,1.9976,0;6.7884,.3641,0;6.7886,-1.3709,0;-.8675,.4975,0;.8669,-3.5037,0;5.2858,-.5035,0;-2.6115,1.4976,0;7.2962,-.5034,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;3.2858,-.5036,0;2.6938,.311,0;.8674,-2.5037,0;4.2858,-.5035,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;3.0029,1.262,0;-4.4916,1.0011,0;-5.4966,2.7302,0;8.6801,.8627,0;10.4122,-.1372,0;-5.8587,1.3632,0;10.0461,1.2288,0;-4.1295,2.3682,0;9.0462,-.5033,0;-4.9941,1.8657,0;9.5461,.3628,0;.8655,-6.0141,0;-.4343,-5.2665,0;2.166,-5.268,0;-1.7284,-.5076,0;-.4348,1.7481,0;-.4345,-3.7619,0;2.168,-3.7634,0;5.5326,.7967,0;5.5327,-1.8036,0;-3.0341,.24,0;-1.7395,2.4976,0;7.0371,.7979,0;7.0373,-1.8046,0;.868,1.0079,0;.3674,-2.5034,0;1.3674,-2.504,0;4.2858,-1.0035,0;4.2858,-.0035,0;-.4327,-1.2564,0;-5.8572,.8632,0;9.7961,1.6618,0;

Duplicates ChEBI17675_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17675_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17675_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17675_t0.sdf

Formula	C₂₆H₂₁N₃O₉S₂
MW	583.59
InChIKey	PTGHKNQEZNRQKY-SHHOZWNJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.51
logP	5.396
PSA	194.12
MR	144.596
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.48321
PM7_Total_Energy_ev	-7044.54958
PM7_Electronic_Energy_ev	-61499.34297
PM7_Dipole_Debye	7.79275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.809
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	532.07
PM7_COSMO_Volue_cubic_ang	617.94
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	7.809
PM7_Energy_Gap_ev	6.693
PM7_Global_Hardness_ev	3.3465
PM7_Global_Softness_ev	0.29881966233378154
PM7_Chemical_Potential_ev	-4.4625
PM7_Electronigativity_ev	4.4625
PM7_Back_Donation_Energy_ev	-0.836625
PM7_Electrophilicity_ev	2.975333370685791
OPENEYE_Name	[4-[[8-benzyl-3-oxo-6-(4-sulfooxyphenyl)-7~{H}-imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] hydrogen sulfate
SMILES	c1ccc(cc1)Cc2c-3nc(c(=O)n3cc([nH]2)c4ccc(cc4)OS(=O)(=O)O)Cc5ccc(cc5)OS(=O)(=O)O
Canonical_SMILES	O=c1c(Cc2ccc(cc2)OS(=O)(=O)O)nc2n1cc([nH]c2Cc1ccccc1)c1ccc(cc1)OS(=O)(=O)O
InChI	1/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)/f/h31,34H
InChI_3D	1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)
AuxInfo	1/1/N:1,2,3,6,7,8,9,4,5,12,13,10,11,25,26,19,15,16,14,18,17,21,23,20,22,24,28,27,29,30,33,34,36,31,32,35,38,37,40,39/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(31,32,33)(34,35,36)/F:1,2,3,6,7,8,9,4,5,12,13,10,11,25,26,19,15,16,14,18,17,21,23,20,22,24,28,27,29,30,36,33,34,35,31,32,38,37,40,39/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(32,33)(35,36)/CRV:39.6,40.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;;s14d19;;d21;;s23;s15s21;s16s23;s22d23;s20s21;s19s22s24;d24;;;;;;;s17;s18;d31d32s35s37;d33d34s36s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s25;s25;s26;s26;s28;s35;s36;/rC:.8657,-5.5141,0;-.0015,-5.0161,0;1.7335,-5.0171,0;-1.7306,-.0076,0;-.8675,1.4975,0;-.0009,-4.0109,0;1.7341,-4.0119,0;5.7832,.364,0;5.7834,-1.371,0;-2.6026,.4925,0;-1.7395,1.9976,0;6.7884,.3641,0;6.7886,-1.3709,0;-.8675,.4975,0;.8669,-3.5037,0;5.2858,-.5035,0;-2.6115,1.4976,0;7.2962,-.5034,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;3.2858,-.5036,0;2.6938,.311,0;.8674,-2.5037,0;4.2858,-.5035,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;3.0029,1.262,0;-4.4916,1.0011,0;-5.4966,2.7302,0;8.6801,.8627,0;10.4122,-.1372,0;-5.8587,1.3632,0;10.0461,1.2288,0;-4.1295,2.3682,0;9.0462,-.5033,0;-4.9941,1.8657,0;9.5461,.3628,0;.8655,-6.0141,0;-.4343,-5.2665,0;2.166,-5.268,0;-1.7284,-.5076,0;-.4348,1.7481,0;-.4345,-3.7619,0;2.168,-3.7634,0;5.5326,.7967,0;5.5327,-1.8036,0;-3.0341,.24,0;-1.7395,2.4976,0;7.0371,.7979,0;7.0373,-1.8046,0;.868,1.0079,0;.3674,-2.5034,0;1.3674,-2.504,0;4.2858,-1.0035,0;4.2858,-.0035,0;-.4327,-1.2564,0;-5.8572,.8632,0;9.7961,1.6618,0;
Duplicates	ChEBI17675_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17675_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17675_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17675_t0.sdf