CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180880_m1 (96664)

Formula C₂₀H₁₂N₂O₇S₂

MW 456.44

InChIKey NLWPUNWFCUWCEU-BNGRCBQPNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 6.769

PSA 170.45

MR 113.813

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.76868

PM7_Total_Energy_ev -5412.04999

PM7_Electronic_Energy_ev -41218.7904

PM7_Dipole_Debye 10.12893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.963

PM7_LUMO_Energy_ev 3.212

PM7_COSMO_Area_square_ang 400.48

PM7_COSMO_Volue_cubic_ang 464.86

PM7_Electron_Affinity_ev -3.212

PM7_Ionization_Energy_ev 3.963

PM7_Energy_Gap_ev 7.175

PM7_Global_Hardness_ev 3.5875

PM7_Global_Softness_ev 0.2787456445993031

PM7_Chemical_Potential_ev -0.3755

PM7_Electronigativity_ev 0.3755

PM7_Back_Donation_Energy_ev -0.896875

PM7_Electrophilicity_ev 0.019651602787456444

OPENEYE_Name 6-hydroxy-5-[(~{E})-(4-sulfonato-1-naphthyl)azo]naphthalene-2-sulfonate

SMILES c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4ccc3O)S(=O)(=O)[O-]

Canonical_SMILES Oc1ccc2c(c1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)O)ccc(c2)S(=O)(=O)O

InChI 1/C20H14N2O7S2/c23-18-9-5-12-11-13(30(24,25)26)6-7-14(12)20(18)22-21-17-8-10-19(31(27,28)29)16-4-2-1-3-15(16)17/h1-11,23H,(H,24,25,26)(H,27,28,29)/p-2/fC20H12N2O7S2/q-2

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

AuxInfo 1/1/N:1,2,3,4,5,9,6,7,8,10,11,12,19,14,13,15,16,18,20,17,21,22,29,23,25,26,24,27,28,30,31/E:(24,25,26)(27,28,29)/F:m/E:m/CRV:30.6,31.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNO-O-OOOOOSSHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;;s5s11;d3;s6d12;d4s13;d7s13;s14;s8d17;s9d11;d10s15;s16;s17w21;;;;;;;s18;s19s23d25d26;s20s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s29;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4699,-5.0103,0;1.7336,-2.9983,0;3.4748,.0022,0;4.3377,-4.5023,0;.8627,-3.4995,0;3.4735,1.0079,0;1.7366,-5.0096,0;2.6019,-4.5027,0;1.7371,0,0;2.6004,-3.497,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4695,-2.999,0;4.3375,-3.4966,0;.8642,-4.5052,0;2.6012,1.5124,0;2.6037,-1.4989,0;3.4696,-1.999,0;-.8673,-5.5061,0;2.5939,4.2624,0;.4989,-5.8714,0;-.502,-4.1399,0;1.5965,3.2597,0;3.5965,3.2651,0;5.2027,-2.9952,0;-.0016,-5.0056,0;2.5965,3.2624,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.47,-5.5103,0;1.7336,-2.4983,0;3.9078,-.2478,0;4.7715,-4.751,0;.4297,-3.2496,0;3.9064,1.258,0;1.7381,-5.5096,0;5.2019,-2.4952,0;

Duplicates ChEBI180880_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180880_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180880_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180880_m1.sdf

Formula	C₂₀H₁₂N₂O₇S₂
MW	456.44
InChIKey	NLWPUNWFCUWCEU-BNGRCBQPNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	6.769
PSA	170.45
MR	113.813
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.76868
PM7_Total_Energy_ev	-5412.04999
PM7_Electronic_Energy_ev	-41218.7904
PM7_Dipole_Debye	10.12893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.963
PM7_LUMO_Energy_ev	3.212
PM7_COSMO_Area_square_ang	400.48
PM7_COSMO_Volue_cubic_ang	464.86
PM7_Electron_Affinity_ev	-3.212
PM7_Ionization_Energy_ev	3.963
PM7_Energy_Gap_ev	7.175
PM7_Global_Hardness_ev	3.5875
PM7_Global_Softness_ev	0.2787456445993031
PM7_Chemical_Potential_ev	-0.3755
PM7_Electronigativity_ev	0.3755
PM7_Back_Donation_Energy_ev	-0.896875
PM7_Electrophilicity_ev	0.019651602787456444
OPENEYE_Name	6-hydroxy-5-[(~{E})-(4-sulfonato-1-naphthyl)azo]naphthalene-2-sulfonate
SMILES	c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4ccc3O)S(=O)(=O)[O-]
Canonical_SMILES	Oc1ccc2c(c1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)O)ccc(c2)S(=O)(=O)O
InChI	1/C20H14N2O7S2/c23-18-9-5-12-11-13(30(24,25)26)6-7-14(12)20(18)22-21-17-8-10-19(31(27,28)29)16-4-2-1-3-15(16)17/h1-11,23H,(H,24,25,26)(H,27,28,29)/p-2/fC20H12N2O7S2/q-2
InChI_3D	1S/C20H14N2O7S2/c23-18-9-5-12-11-13(30(24,25)26)6-7-14(12)20(18)22-21-17-8-10-19(31(27,28)29)16-4-2-1-3-15(16)17/h1-11,23H,(H,24,25,26)(H,27,28,29)/b22-21+
AuxInfo	1/1/N:1,2,3,4,5,9,6,7,8,10,11,12,19,14,13,15,16,18,20,17,21,22,29,23,25,26,24,27,28,30,31/E:(24,25,26)(27,28,29)/F:m/E:m/CRV:30.6,31.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNO-O-OOOOOSSHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;;s5s11;d3;s6d12;d4s13;d7s13;s14;s8d17;s9d11;d10s15;s16;s17w21;;;;;;;s18;s19s23d25d26;s20s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s29;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4699,-5.0103,0;1.7336,-2.9983,0;3.4748,.0022,0;4.3377,-4.5023,0;.8627,-3.4995,0;3.4735,1.0079,0;1.7366,-5.0096,0;2.6019,-4.5027,0;1.7371,0,0;2.6004,-3.497,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4695,-2.999,0;4.3375,-3.4966,0;.8642,-4.5052,0;2.6012,1.5124,0;2.6037,-1.4989,0;3.4696,-1.999,0;-.8673,-5.5061,0;2.5939,4.2624,0;.4989,-5.8714,0;-.502,-4.1399,0;1.5965,3.2597,0;3.5965,3.2651,0;5.2027,-2.9952,0;-.0016,-5.0056,0;2.5965,3.2624,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.47,-5.5103,0;1.7336,-2.4983,0;3.9078,-.2478,0;4.7715,-4.751,0;.4297,-3.2496,0;3.9064,1.258,0;1.7381,-5.5096,0;5.2019,-2.4952,0;
Duplicates	ChEBI180880_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180880_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180880_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180880_m1.sdf