CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180754 (96537)

Formula C₂₀H₁₄N₂O₇S₂

MW 458.46

InChIKey TVWOWDDBXAFQDG-LVDDXYSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 6.769

PSA 170.45

MR 113.813

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.39007

PM7_Total_Energy_ev -5436.1604

PM7_Electronic_Energy_ev -42279.2501

PM7_Dipole_Debye 6.18533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -1.721

PM7_COSMO_Area_square_ang 404.24

PM7_COSMO_Volue_cubic_ang 466.68

PM7_Electron_Affinity_ev 1.721

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 7.466

PM7_Global_Hardness_ev 3.733

PM7_Global_Softness_ev 0.2678810608090008

PM7_Chemical_Potential_ev -5.454

PM7_Electronigativity_ev 5.454

PM7_Back_Donation_Energy_ev -0.93325

PM7_Electrophilicity_ev 3.984210554513796

OPENEYE_Name 4-hydroxy-3-[(~{E})-(4-sulfo-1-naphthyl)azo]naphthalene-1-sulfonic acid

SMILES c1ccc2c(c1)c(ccc2S(=O)(=O)O)N=Nc3cc(c4ccccc4c3O)S(=O)(=O)O

Canonical_SMILES Oc1c(/N=N/c2ccc(c3c2cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O

InChI 1/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29)/f/h24,27H

InChI_3D 1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29)/b22-21+

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,10,11,12,14,15,13,16,17,19,20,18,21,22,27,23,24,28,25,26,29,30,31/E:(24,25,26)(27,28,29)/F:1,3,4,2,5,7,8,6,9,10,11,12,14,15,13,16,17,19,20,18,21,22,27,28,23,24,29,25,26,30,31/E:(25,26)(28,29)/CRV:30.6,31.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSSHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;s9;;d5;d6;d7s12;d8s13;d9s12;s11;s13d17;d10s14;d11s15;s16;s17w21;;;;;s18;;;s19d23d24s28;s20d25d26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s28;s29;/rC:;1.7335,-6.0076,0;0,1.0057,0;2.6043,-6.5108,0;.8679,-.4978,0;1.7281,-5.002,0;.8679,1.5135,0;3.4695,-6.0084,0;3.4748,.0022,0;3.4735,1.0079,0;4.3409,-3.5011,0;1.7371,0,0;2.602,-4.5047,0;1.7358,1.0057,0;3.4734,-5.0067,0;2.6038,-.4989,0;3.4695,-2.999,0;2.5963,-3.5018,0;2.6012,1.5124,0;4.339,-4.5059,0;2.6037,-1.4989,0;3.4696,-1.999,0;1.5965,3.2597,0;3.5965,3.2651,0;6.3546,-4.5159,0;5.3537,-6.2475,0;1.7291,-3.0038,0;2.5939,4.2624,0;6.7199,-5.8821,0;2.5965,3.2624,0;5.8541,-5.3817,0;-.4327,-.2506,0;1.3011,-6.2587,0;-.4337,1.2544,0;2.6048,-7.0108,0;.8677,-.9978,0;1.2952,-4.7519,0;.8679,2.0135,0;3.9024,-6.2587,0;3.9078,-.2478,0;3.9064,1.258,0;4.7741,-3.2513,0;1.2967,-3.2548,0;2.1602,4.5112,0;7.153,-5.6323,0;

Duplicates ChEBI180754

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180754.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180754.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180754.sdf

Formula	C₂₀H₁₄N₂O₇S₂
MW	458.46
InChIKey	TVWOWDDBXAFQDG-LVDDXYSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	6.769
PSA	170.45
MR	113.813
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.39007
PM7_Total_Energy_ev	-5436.1604
PM7_Electronic_Energy_ev	-42279.2501
PM7_Dipole_Debye	6.18533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-1.721
PM7_COSMO_Area_square_ang	404.24
PM7_COSMO_Volue_cubic_ang	466.68
PM7_Electron_Affinity_ev	1.721
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	7.466
PM7_Global_Hardness_ev	3.733
PM7_Global_Softness_ev	0.2678810608090008
PM7_Chemical_Potential_ev	-5.454
PM7_Electronigativity_ev	5.454
PM7_Back_Donation_Energy_ev	-0.93325
PM7_Electrophilicity_ev	3.984210554513796
OPENEYE_Name	4-hydroxy-3-[(~{E})-(4-sulfo-1-naphthyl)azo]naphthalene-1-sulfonic acid
SMILES	c1ccc2c(c1)c(ccc2S(=O)(=O)O)N=Nc3cc(c4ccccc4c3O)S(=O)(=O)O
Canonical_SMILES	Oc1c(/N=N/c2ccc(c3c2cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O
InChI	1/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29)/f/h24,27H
InChI_3D	1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29)/b22-21+
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,10,11,12,14,15,13,16,17,19,20,18,21,22,27,23,24,28,25,26,29,30,31/E:(24,25,26)(27,28,29)/F:1,3,4,2,5,7,8,6,9,10,11,12,14,15,13,16,17,19,20,18,21,22,27,28,23,24,29,25,26,30,31/E:(25,26)(28,29)/CRV:30.6,31.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSSHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;s9;;d5;d6;d7s12;d8s13;d9s12;s11;s13d17;d10s14;d11s15;s16;s17w21;;;;;s18;;;s19d23d24s28;s20d25d26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s28;s29;/rC:;1.7335,-6.0076,0;0,1.0057,0;2.6043,-6.5108,0;.8679,-.4978,0;1.7281,-5.002,0;.8679,1.5135,0;3.4695,-6.0084,0;3.4748,.0022,0;3.4735,1.0079,0;4.3409,-3.5011,0;1.7371,0,0;2.602,-4.5047,0;1.7358,1.0057,0;3.4734,-5.0067,0;2.6038,-.4989,0;3.4695,-2.999,0;2.5963,-3.5018,0;2.6012,1.5124,0;4.339,-4.5059,0;2.6037,-1.4989,0;3.4696,-1.999,0;1.5965,3.2597,0;3.5965,3.2651,0;6.3546,-4.5159,0;5.3537,-6.2475,0;1.7291,-3.0038,0;2.5939,4.2624,0;6.7199,-5.8821,0;2.5965,3.2624,0;5.8541,-5.3817,0;-.4327,-.2506,0;1.3011,-6.2587,0;-.4337,1.2544,0;2.6048,-7.0108,0;.8677,-.9978,0;1.2952,-4.7519,0;.8679,2.0135,0;3.9024,-6.2587,0;3.9078,-.2478,0;3.9064,1.258,0;4.7741,-3.2513,0;1.2967,-3.2548,0;2.1602,4.5112,0;7.153,-5.6323,0;
Duplicates	ChEBI180754
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180754.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180754.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180754.sdf