CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34533_m1 (11043)

Formula C₂₀H₁₁N₂O₁₀S₃

MW 535.49

InChIKey IRPXADUBAQAOKL-KFGPIXAENA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 49

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 10

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.48

logP 7.0965

PSA 233.2

MR 123.671

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.04971

PM7_Total_Energy_ev -6460.27402

PM7_Electronic_Energy_ev -51501.35801

PM7_Dipole_Debye 7.92714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.842

PM7_LUMO_Energy_ev 5.221

PM7_COSMO_Area_square_ang 440.02

PM7_COSMO_Volue_cubic_ang 513.77

PM7_Electron_Affinity_ev -5.221

PM7_Ionization_Energy_ev 1.842

PM7_Energy_Gap_ev 7.063

PM7_Global_Hardness_ev 3.5315

PM7_Global_Softness_ev 0.2831657935721365

PM7_Chemical_Potential_ev 1.6895

PM7_Electronigativity_ev -1.6895

PM7_Back_Donation_Energy_ev -0.882875

PM7_Electrophilicity_ev 0.40413567181084525

OPENEYE_Name 3-hydroxy-4-[(~{E})-(4-sulfonato-1-naphthyl)azo]naphthalene-2,7-disulfonate

SMILES c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-]

Canonical_SMILES Oc1c(/N=N/c2ccc(c3c2cccc3)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O

InChI 1/C20H14N2O10S3/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/p-3/fC20H11N2O10S3/q-3

InChI_3D 1S/C20H14N2O10S3/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b22-21+

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,10,14,18,12,11,13,15,19,20,16,17,21,22,32,23,26,27,24,28,29,25,30,31,33,34,35/E:(24,25,26)(27,28,29)(30,31,32)/F:m/E:m/CRV:33.6,34.6,35.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNO-O-O-OOOOOOOSSSHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;s5;d4s11;s9d10s12;d6s11;d12;s16;s7d9;d8s13;s10d17;s15;s16w21;;;;;;;;;;s17;s18s23d26d27;s19s24d28d29;s20s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s32;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;5.2054,-3.0001,0;3.4748,.0022,0;6.0733,-3.4979,0;3.4735,1.0079,0;5.2054,-5.0114,0;3.4721,-5.0103,0;1.7371,0,0;4.3362,-3.4979,0;1.7358,1.0057,0;4.3375,-4.5036,0;2.6038,-.4989,0;3.4695,-2.999,0;2.5985,-3.5001,0;6.0733,-4.5036,0;2.6012,1.5124,0;2.5998,-4.5058,0;2.6037,-1.4989,0;3.4696,-1.999,0;7.8083,-5.4986,0;2.5939,4.2624,0;.868,-5.5063,0;7.4383,-4.1336,0;6.4433,-5.8686,0;1.5965,3.2597,0;3.5965,3.2651,0;2.2342,-5.8719,0;1.2337,-4.1401,0;1.7326,-3,0;6.9408,-5.0011,0;2.5965,3.2624,0;1.7339,-5.006,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.2056,-2.5001,0;3.9078,-.2478,0;6.506,-3.2473,0;3.9064,1.258,0;5.2054,-5.5114,0;3.4735,-5.5103,0;1.7326,-2.5,0;

Duplicates ChEBI34533_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34533_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34533_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34533_m1.sdf

Formula	C₂₀H₁₁N₂O₁₀S₃
MW	535.49
InChIKey	IRPXADUBAQAOKL-KFGPIXAENA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	49
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	10
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.48
logP	7.0965
PSA	233.2
MR	123.671
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.04971
PM7_Total_Energy_ev	-6460.27402
PM7_Electronic_Energy_ev	-51501.35801
PM7_Dipole_Debye	7.92714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.842
PM7_LUMO_Energy_ev	5.221
PM7_COSMO_Area_square_ang	440.02
PM7_COSMO_Volue_cubic_ang	513.77
PM7_Electron_Affinity_ev	-5.221
PM7_Ionization_Energy_ev	1.842
PM7_Energy_Gap_ev	7.063
PM7_Global_Hardness_ev	3.5315
PM7_Global_Softness_ev	0.2831657935721365
PM7_Chemical_Potential_ev	1.6895
PM7_Electronigativity_ev	-1.6895
PM7_Back_Donation_Energy_ev	-0.882875
PM7_Electrophilicity_ev	0.40413567181084525
OPENEYE_Name	3-hydroxy-4-[(~{E})-(4-sulfonato-1-naphthyl)azo]naphthalene-2,7-disulfonate
SMILES	c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-]
Canonical_SMILES	Oc1c(/N=N/c2ccc(c3c2cccc3)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
InChI	1/C20H14N2O10S3/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/p-3/fC20H11N2O10S3/q-3
InChI_3D	1S/C20H14N2O10S3/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b22-21+
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,10,14,18,12,11,13,15,19,20,16,17,21,22,32,23,26,27,24,28,29,25,30,31,33,34,35/E:(24,25,26)(27,28,29)(30,31,32)/F:m/E:m/CRV:33.6,34.6,35.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNO-O-O-OOOOOOOSSSHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;s5;d4s11;s9d10s12;d6s11;d12;s16;s7d9;d8s13;s10d17;s15;s16w21;;;;;;;;;;s17;s18s23d26d27;s19s24d28d29;s20s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s32;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;5.2054,-3.0001,0;3.4748,.0022,0;6.0733,-3.4979,0;3.4735,1.0079,0;5.2054,-5.0114,0;3.4721,-5.0103,0;1.7371,0,0;4.3362,-3.4979,0;1.7358,1.0057,0;4.3375,-4.5036,0;2.6038,-.4989,0;3.4695,-2.999,0;2.5985,-3.5001,0;6.0733,-4.5036,0;2.6012,1.5124,0;2.5998,-4.5058,0;2.6037,-1.4989,0;3.4696,-1.999,0;7.8083,-5.4986,0;2.5939,4.2624,0;.868,-5.5063,0;7.4383,-4.1336,0;6.4433,-5.8686,0;1.5965,3.2597,0;3.5965,3.2651,0;2.2342,-5.8719,0;1.2337,-4.1401,0;1.7326,-3,0;6.9408,-5.0011,0;2.5965,3.2624,0;1.7339,-5.006,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.2056,-2.5001,0;3.9078,-.2478,0;6.506,-3.2473,0;3.9064,1.258,0;5.2054,-5.5114,0;3.4735,-5.5103,0;1.7326,-2.5,0;
Duplicates	ChEBI34533_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34533_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34533_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34533_m1.sdf