CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184549 (99249)

Formula C₁₈H₁₆N₂O₇S₂

MW 436.45

InChIKey DZCOAQKTFAIFRV-WKAABZQDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 47

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 0.48

logP 6.2326

PSA 170.45

MR 106.239

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.69847

PM7_Total_Energy_ev -5218.4046

PM7_Electronic_Energy_ev -39987.09272

PM7_Dipole_Debye 1.49453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev -1.615

PM7_COSMO_Area_square_ang 393.7

PM7_COSMO_Volue_cubic_ang 454.21

PM7_Electron_Affinity_ev 1.615

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 7.598

PM7_Global_Hardness_ev 3.799

PM7_Global_Softness_ev 0.26322716504343247

PM7_Chemical_Potential_ev -5.414

PM7_Electronigativity_ev 5.414

PM7_Back_Donation_Energy_ev -0.94975

PM7_Electrophilicity_ev 3.8577778362727035

OPENEYE_Name 3-[(~{E})-(2,4-dimethyl-5-sulfo-phenyl)azo]-4-hydroxy-naphthalene-1-sulfonic acid

SMILES c1ccc2c(c1)c(c(cc2S(=O)(=O)O)N=Nc3cc(c(cc3C)C)S(=O)(=O)O)O

Canonical_SMILES Cc1cc(C)c(cc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O

InChI 1/C18H16N2O7S2/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/f/h22,25H

InChI_3D 1S/C18H16N2O7S2/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+

AuxInfo 1/1/N:17,18,2,1,4,3,5,6,7,10,11,9,8,12,13,16,15,14,19,20,25,23,24,27,21,22,26,29,28/E:(22,23,24)(25,26,27)/F:17,18,2,1,4,3,5,6,7,10,11,9,8,12,13,16,15,14,19,20,25,27,23,24,26,21,22,29,28/E:(23,24)(26,27)/CRV:28.6,29.6/rA:45nCCCCCCCCCCCCCCCCCCNNOOOOOOOSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;d5;s5;d6s10;s7;s8d13;d7s9;s6d11;s10;s11;s12;s13w19;;;;;s14;;;s15d21d22s26;s16d23d24s27;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s25;s26;s27;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;6.0699,4.5124,0;6.0764,2.5073,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;5.2062,4.0084,0;6.9413,4.0113,0;5.205,3.0084,0;3.4735,1.0079,0;2.6012,1.5124,0;2.6038,-.4989,0;6.949,3.0062,0;4.3393,4.5069,0;7.805,4.5154,0;4.3391,2.5081,0;4.3394,1.5081,0;3.6036,-2.249,0;1.6036,-2.2488,0;8.9645,3.0007,0;7.9675,1.2669,0;2.5985,2.5124,0;2.6035,-3.2489,0;9.3329,1.6353,0;2.6036,-2.2489,0;8.466,2.1338,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;6.0683,5.0124,0;6.0758,2.0073,0;3.9078,-.2478,0;4.0901,4.0735,0;4.5886,4.9403,0;3.9059,4.7562,0;7.553,4.9472,0;8.057,4.0835,0;8.2368,4.7674,0;2.1648,2.7612,0;3.0365,-3.499,0;9.7655,1.886,0;

Duplicates ChEBI184549

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184549.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184549.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184549.sdf

Formula	C₁₈H₁₆N₂O₇S₂
MW	436.45
InChIKey	DZCOAQKTFAIFRV-WKAABZQDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	47
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	0.48
logP	6.2326
PSA	170.45
MR	106.239
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.69847
PM7_Total_Energy_ev	-5218.4046
PM7_Electronic_Energy_ev	-39987.09272
PM7_Dipole_Debye	1.49453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	-1.615
PM7_COSMO_Area_square_ang	393.7
PM7_COSMO_Volue_cubic_ang	454.21
PM7_Electron_Affinity_ev	1.615
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	7.598
PM7_Global_Hardness_ev	3.799
PM7_Global_Softness_ev	0.26322716504343247
PM7_Chemical_Potential_ev	-5.414
PM7_Electronigativity_ev	5.414
PM7_Back_Donation_Energy_ev	-0.94975
PM7_Electrophilicity_ev	3.8577778362727035
OPENEYE_Name	3-[(~{E})-(2,4-dimethyl-5-sulfo-phenyl)azo]-4-hydroxy-naphthalene-1-sulfonic acid
SMILES	c1ccc2c(c1)c(c(cc2S(=O)(=O)O)N=Nc3cc(c(cc3C)C)S(=O)(=O)O)O
Canonical_SMILES	Cc1cc(C)c(cc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O
InChI	1/C18H16N2O7S2/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/f/h22,25H
InChI_3D	1S/C18H16N2O7S2/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+
AuxInfo	1/1/N:17,18,2,1,4,3,5,6,7,10,11,9,8,12,13,16,15,14,19,20,25,23,24,27,21,22,26,29,28/E:(22,23,24)(25,26,27)/F:17,18,2,1,4,3,5,6,7,10,11,9,8,12,13,16,15,14,19,20,25,27,23,24,26,21,22,29,28/E:(23,24)(26,27)/CRV:28.6,29.6/rA:45nCCCCCCCCCCCCCCCCCCNNOOOOOOOSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;d5;s5;d6s10;s7;s8d13;d7s9;s6d11;s10;s11;s12;s13w19;;;;;s14;;;s15d21d22s26;s16d23d24s27;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s25;s26;s27;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;6.0699,4.5124,0;6.0764,2.5073,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;5.2062,4.0084,0;6.9413,4.0113,0;5.205,3.0084,0;3.4735,1.0079,0;2.6012,1.5124,0;2.6038,-.4989,0;6.949,3.0062,0;4.3393,4.5069,0;7.805,4.5154,0;4.3391,2.5081,0;4.3394,1.5081,0;3.6036,-2.249,0;1.6036,-2.2488,0;8.9645,3.0007,0;7.9675,1.2669,0;2.5985,2.5124,0;2.6035,-3.2489,0;9.3329,1.6353,0;2.6036,-2.2489,0;8.466,2.1338,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;6.0683,5.0124,0;6.0758,2.0073,0;3.9078,-.2478,0;4.0901,4.0735,0;4.5886,4.9403,0;3.9059,4.7562,0;7.553,4.9472,0;8.057,4.0835,0;8.2368,4.7674,0;2.1648,2.7612,0;3.0365,-3.499,0;9.7655,1.886,0;
Duplicates	ChEBI184549
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184549.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184549.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184549.sdf