CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16877 (5972)

Formula C₂₅H₂₁N₃O₉S₂

MW 571.58

InChIKey OIGFBCOUXJVZJQ-KMZMRBKQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.04

logP 5.5134

PSA 198.84

MR 140.162

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.06601

PM7_Total_Energy_ev -6922.84033

PM7_Electronic_Energy_ev -61075.86346

PM7_Dipole_Debye 3.15545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 487.46

PM7_COSMO_Volue_cubic_ang 616.88

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 3.2013180272108843

OPENEYE_Name [4-[6-benzyl-5-[[2-(4-sulfooxyphenyl)acetyl]amino]pyrazin-2-yl]phenyl] hydrogen sulfate

SMILES c1ccc(cc1)Cc2c(ncc(n2)c3ccc(cc3)OS(=O)(=O)O)NC(=O)Cc4ccc(cc4)OS(=O)(=O)O

Canonical_SMILES O=C(Nc1ncc(nc1Cc1ccccc1)c1ccc(cc1)OS(=O)(=O)O)Cc1ccc(cc1)OS(=O)(=O)O

InChI 1/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/f/h28,30,33H

InChI_3D 1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)

AuxInfo 1/1/N:1,2,3,6,7,8,9,4,5,12,13,10,11,24,25,14,16,17,15,19,18,21,20,23,22,26,27,28,29,32,33,35,30,31,34,37,36,39,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(30,31,32)(33,34,35)/F:1,2,3,6,7,8,9,4,5,12,13,10,11,24,25,14,16,17,15,19,18,21,20,23,22,26,27,28,29,35,32,33,34,30,31,37,36,39,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(31,32)(34,35)/CRV:38.6,39.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;;s4d5;d6s7;s8d9;s10d11;s12d13;d14s15;;s21;;s16s21;s17s23;s14d22;s20d21;s22s23;d23;;;;;;;s18;s19;d30d31s34s36;d32d33s35s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s28;s34;s35;/rC:5.2051,-2.01,0;4.3398,-2.5113,0;5.2094,-1.01,0;-.861,-1.5012,0;-1.7306,.0001,0;3.47,-2.0075,0;4.3396,-.5062,0;4.3401,4.4976,0;5.2032,2.9926,0;-1.7309,-2.005,0;-2.6005,-.5037,0;5.2121,4.9977,0;6.0752,3.4926,0;0,1.0051,0;-.8653,-.5012,0;3.4655,-1.0024,0;4.3401,3.4976,0;-2.605,-1.5088,0;6.084,4.4977,0;;1.7348,0,0;1.7348,1.0051,0;2.6052,2.5026,0;2.6001,-.5012,0;3.4726,3.0001,0;.8674,1.5126,0;.8674,-.4976,0;2.6023,1.5026,0;1.7406,3.0051,0;-3.118,-3.3845,0;-5.1179,-3.3873,0;6.605,6.3712,0;8.605,6.3655,0;-4.1166,-4.3859,0;7.6079,7.3684,0;-4.1193,-2.3859,0;7.6021,5.3684,0;-4.1179,-3.3859,0;7.605,6.3684,0;5.6378,-2.2606,0;4.3399,-3.0113,0;5.6431,-.7612,0;-.4273,-1.75,0;-1.7306,.5001,0;3.0374,-2.2582,0;4.3418,-.0062,0;3.9074,4.7482,0;5.2011,2.4926,0;-1.7287,-2.505,0;-3.0331,-.253,0;5.212,5.4977,0;6.5068,3.2401,0;-.4337,1.2538,0;2.3495,-.9339,0;2.8507,-.0685,0;3.7214,2.5664,0;3.2239,3.4338,0;3.0346,1.2513,0;-3.6832,-4.6353,0;7.1756,7.6196,0;

Duplicates ChEBI16877

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16877.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16877.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16877.sdf

Formula	C₂₅H₂₁N₃O₉S₂
MW	571.58
InChIKey	OIGFBCOUXJVZJQ-KMZMRBKQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.04
logP	5.5134
PSA	198.84
MR	140.162
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.06601
PM7_Total_Energy_ev	-6922.84033
PM7_Electronic_Energy_ev	-61075.86346
PM7_Dipole_Debye	3.15545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	487.46
PM7_COSMO_Volue_cubic_ang	616.88
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	3.2013180272108843
OPENEYE_Name	[4-[6-benzyl-5-[[2-(4-sulfooxyphenyl)acetyl]amino]pyrazin-2-yl]phenyl] hydrogen sulfate
SMILES	c1ccc(cc1)Cc2c(ncc(n2)c3ccc(cc3)OS(=O)(=O)O)NC(=O)Cc4ccc(cc4)OS(=O)(=O)O
Canonical_SMILES	O=C(Nc1ncc(nc1Cc1ccccc1)c1ccc(cc1)OS(=O)(=O)O)Cc1ccc(cc1)OS(=O)(=O)O
InChI	1/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/f/h28,30,33H
InChI_3D	1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)
AuxInfo	1/1/N:1,2,3,6,7,8,9,4,5,12,13,10,11,24,25,14,16,17,15,19,18,21,20,23,22,26,27,28,29,32,33,35,30,31,34,37,36,39,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(30,31,32)(33,34,35)/F:1,2,3,6,7,8,9,4,5,12,13,10,11,24,25,14,16,17,15,19,18,21,20,23,22,26,27,28,29,35,32,33,34,30,31,37,36,39,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(31,32)(34,35)/CRV:38.6,39.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;;s4d5;d6s7;s8d9;s10d11;s12d13;d14s15;;s21;;s16s21;s17s23;s14d22;s20d21;s22s23;d23;;;;;;;s18;s19;d30d31s34s36;d32d33s35s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s28;s34;s35;/rC:5.2051,-2.01,0;4.3398,-2.5113,0;5.2094,-1.01,0;-.861,-1.5012,0;-1.7306,.0001,0;3.47,-2.0075,0;4.3396,-.5062,0;4.3401,4.4976,0;5.2032,2.9926,0;-1.7309,-2.005,0;-2.6005,-.5037,0;5.2121,4.9977,0;6.0752,3.4926,0;0,1.0051,0;-.8653,-.5012,0;3.4655,-1.0024,0;4.3401,3.4976,0;-2.605,-1.5088,0;6.084,4.4977,0;;1.7348,0,0;1.7348,1.0051,0;2.6052,2.5026,0;2.6001,-.5012,0;3.4726,3.0001,0;.8674,1.5126,0;.8674,-.4976,0;2.6023,1.5026,0;1.7406,3.0051,0;-3.118,-3.3845,0;-5.1179,-3.3873,0;6.605,6.3712,0;8.605,6.3655,0;-4.1166,-4.3859,0;7.6079,7.3684,0;-4.1193,-2.3859,0;7.6021,5.3684,0;-4.1179,-3.3859,0;7.605,6.3684,0;5.6378,-2.2606,0;4.3399,-3.0113,0;5.6431,-.7612,0;-.4273,-1.75,0;-1.7306,.5001,0;3.0374,-2.2582,0;4.3418,-.0062,0;3.9074,4.7482,0;5.2011,2.4926,0;-1.7287,-2.505,0;-3.0331,-.253,0;5.212,5.4977,0;6.5068,3.2401,0;-.4337,1.2538,0;2.3495,-.9339,0;2.8507,-.0685,0;3.7214,2.5664,0;3.2239,3.4338,0;3.0346,1.2513,0;-3.6832,-4.6353,0;7.1756,7.6196,0;
Duplicates	ChEBI16877
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16877.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16877.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16877.sdf