CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17706 (6568)

Formula C₂₆H₂₁N₃O₅S

MW 487.53

InChIKey FWTNBXHOBWPZGV-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 5.5459

PSA 122.4

MR 131.573

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.17087

PM7_Total_Energy_ev -5686.84633

PM7_Electronic_Energy_ev -51337.61464

PM7_Dipole_Debye 3.62195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 455.59

PM7_COSMO_Volue_cubic_ang 550

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -5.055

PM7_Electronigativity_ev 5.055

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 3.1845744017946163

OPENEYE_Name [2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] hydrogen sulfate

SMILES c1ccc(cc1)Cc2c(n3c(n2)c(nc(c3)c4ccc(cc4)O)Cc5ccccc5)OS(=O)(=O)O

Canonical_SMILES Oc1ccc(cc1)c1nc(Cc2ccccc2)c2n(c1)c(OS(=O)(=O)O)c(n2)Cc1ccccc1

InChI 1/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)/f/h31H

InChI_3D 1S/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)

AuxInfo 1/1/N:2,1,5,6,3,4,11,12,9,10,7,8,13,14,26,25,22,17,16,15,18,24,19,23,21,20,28,27,29,32,30,31,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32,33)/F:2,1,5,6,3,4,11,12,9,10,7,8,13,14,26,25,22,17,16,15,18,24,19,23,21,20,28,27,29,32,33,30,31,34,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(32,33)/CRV:35.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;d19;;;s15d22;s21;s16s19;s17s24;s19d21;s23d24;s20s21s22;;;s18;;s20;d30d31s33s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s25;s25;s26;s26;s32;s33;/rC:7.2962,-.5034,0;.8657,-5.5141,0;6.7988,-1.3709,0;6.7986,.3641,0;-.0015,-5.0161,0;1.7335,-5.0171,0;-1.7306,-.0076,0;-.8675,1.4975,0;5.7936,-1.371,0;5.7934,.364,0;-.0009,-4.0109,0;1.7341,-4.0119,0;-2.6026,.4925,0;-1.7395,1.9976,0;-.8675,.4975,0;5.2858,-.5035,0;.8669,-3.5037,0;-2.6115,1.4976,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;.868,.5079,0;;.868,-1.5037,0;4.2858,-.5035,0;.8674,-2.5037,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;1.8224,2.0494,0;3.3087,3.3876,0;-3.4789,1.9951,0;1.8964,3.4617,0;3.2346,1.9753,0;2.5655,2.7185,0;7.7962,-.5033,0;.8655,-6.0141,0;7.0494,-1.8035,0;7.0493,.7968,0;-.4343,-5.2665,0;2.166,-5.268,0;-1.7284,-.5076,0;-.4348,1.7481,0;5.5449,-1.8047,0;5.5447,.7978,0;-.4345,-3.7619,0;2.168,-3.7634,0;-3.0341,.24,0;-1.7395,2.4976,0;.868,1.0079,0;4.2858,-1.0035,0;4.2858,-.0035,0;.3674,-2.5034,0;1.3674,-2.504,0;-3.9112,1.7438,0;1.4073,3.3577,0;

Duplicates ChEBI17706

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17706.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17706.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17706.sdf

Formula	C₂₆H₂₁N₃O₅S
MW	487.53
InChIKey	FWTNBXHOBWPZGV-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	5.5459
PSA	122.4
MR	131.573
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.17087
PM7_Total_Energy_ev	-5686.84633
PM7_Electronic_Energy_ev	-51337.61464
PM7_Dipole_Debye	3.62195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	455.59
PM7_COSMO_Volue_cubic_ang	550
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-5.055
PM7_Electronigativity_ev	5.055
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	3.1845744017946163
OPENEYE_Name	[2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] hydrogen sulfate
SMILES	c1ccc(cc1)Cc2c(n3c(n2)c(nc(c3)c4ccc(cc4)O)Cc5ccccc5)OS(=O)(=O)O
Canonical_SMILES	Oc1ccc(cc1)c1nc(Cc2ccccc2)c2n(c1)c(OS(=O)(=O)O)c(n2)Cc1ccccc1
InChI	1/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)/f/h31H
InChI_3D	1S/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)
AuxInfo	1/1/N:2,1,5,6,3,4,11,12,9,10,7,8,13,14,26,25,22,17,16,15,18,24,19,23,21,20,28,27,29,32,30,31,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32,33)/F:2,1,5,6,3,4,11,12,9,10,7,8,13,14,26,25,22,17,16,15,18,24,19,23,21,20,28,27,29,32,33,30,31,34,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(32,33)/CRV:35.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;d19;;;s15d22;s21;s16s19;s17s24;s19d21;s23d24;s20s21s22;;;s18;;s20;d30d31s33s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s25;s25;s26;s26;s32;s33;/rC:7.2962,-.5034,0;.8657,-5.5141,0;6.7988,-1.3709,0;6.7986,.3641,0;-.0015,-5.0161,0;1.7335,-5.0171,0;-1.7306,-.0076,0;-.8675,1.4975,0;5.7936,-1.371,0;5.7934,.364,0;-.0009,-4.0109,0;1.7341,-4.0119,0;-2.6026,.4925,0;-1.7395,1.9976,0;-.8675,.4975,0;5.2858,-.5035,0;.8669,-3.5037,0;-2.6115,1.4976,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;.868,.5079,0;;.868,-1.5037,0;4.2858,-.5035,0;.8674,-2.5037,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;1.8224,2.0494,0;3.3087,3.3876,0;-3.4789,1.9951,0;1.8964,3.4617,0;3.2346,1.9753,0;2.5655,2.7185,0;7.7962,-.5033,0;.8655,-6.0141,0;7.0494,-1.8035,0;7.0493,.7968,0;-.4343,-5.2665,0;2.166,-5.268,0;-1.7284,-.5076,0;-.4348,1.7481,0;5.5449,-1.8047,0;5.5447,.7978,0;-.4345,-3.7619,0;2.168,-3.7634,0;-3.0341,.24,0;-1.7395,2.4976,0;.868,1.0079,0;4.2858,-1.0035,0;4.2858,-.0035,0;.3674,-2.5034,0;1.3674,-2.504,0;-3.9112,1.7438,0;1.4073,3.3577,0;
Duplicates	ChEBI17706
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17706.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17706.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17706.sdf