CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34653_m1_s0 (11141)

Formula C₃₂H₂₂N₆O₆S₂

MW 650.68

InChIKey HFHIDKQMGIGARX-ZTHJDEEZNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 70

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.1

logP 11.4726

PSA 226.98

MR 176.652

ABS 0.11

Solubility moderately

Aggregator Fail

PM7_Heat_of_Formation_kcal_per_mol -70.74654

PM7_Total_Energy_ev -7469.18425

PM7_Electronic_Energy_ev -70335.44957

PM7_Dipole_Debye 10.25538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.118

PM7_LUMO_Energy_ev 2.723

PM7_COSMO_Area_square_ang 574.69

PM7_COSMO_Volue_cubic_ang 728.15

PM7_Electron_Affinity_ev -2.723

PM7_Ionization_Energy_ev 4.118

PM7_Energy_Gap_ev 6.841

PM7_Global_Hardness_ev 3.4205

PM7_Global_Softness_ev 0.29235491887151

PM7_Chemical_Potential_ev -0.6975

PM7_Electronigativity_ev 0.6975

PM7_Back_Donation_Energy_ev -0.855125

PM7_Electrophilicity_ev 0.07111624762461628

OPENEYE_Name 4-amino-3-[(~{E})-[4-[4-[(~{Z})-(1-amino-4-sulfonato-2-naphthyl)azo]phenyl]phenyl]azo]naphthalene-1-sulfonate

SMILES c1ccc2c(c1)c(c(cc2S(=O)(=O)[O-])N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)[O-])N

Canonical_SMILES Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=Nc2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O

InChI 1/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/p-2/fC32H22N6O6S2/q-2

InChI_3D 1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/b37-35-,38-36+

AuxInfo 1/1/N:3,4,1,2,7,8,5,6,9,10,11,12,13,14,15,16,17,18,23,24,25,26,21,22,19,20,27,28,31,32,29,30,37,38,33,34,35,36,39,41,42,40,43,44,45,46/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40,41,42,43,44)(45,46)/gE:(1,2)/F:m/E:m/CRV:45.6,46.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNO-O-OOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;;;d9;s10;d11;s12;;;d5;d6;d7s19;d8s20;s9d10;s11d12s23;s13d14;s15d16;s17;s18;s19d27;s20d28;d17s21;d18s22;s25;s26;s27w33;s28w34;s29;s30;;;;;;;s31s39d41d42;s32s40d43d44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s37;s37;s38;s38;/rC:0,1.0057,0;14.7575,7.5226,0;;14.7575,8.5283,0;.8679,1.5135,0;13.8896,7.0148,0;.8679,-.4978,0;13.8896,9.0261,0;6.949,3.014,0;6.0811,4.5163,0;7.8085,5.5143,0;8.6764,4.012,0;6.0786,2.5112,0;5.2107,4.0135,0;8.6789,6.0171,0;9.5468,4.5148,0;3.4748,.0022,0;11.2827,8.5261,0;1.7358,1.0057,0;13.0217,7.5226,0;1.7371,0,0;13.0204,8.5283,0;6.9458,4.014,0;7.8117,4.5143,0;5.205,3.0084,0;9.5525,5.5199,0;3.4735,1.0079,0;11.284,7.5204,0;2.6012,1.5124,0;12.1563,7.0159,0;2.6038,-.4989,0;12.1537,9.0272,0;4.3391,2.5081,0;10.4184,6.0202,0;4.3394,1.5081,0;10.4181,7.0202,0;2.5985,2.5124,0;12.159,6.0159,0;2.6035,-3.2489,0;12.154,11.7772,0;3.6036,-2.249,0;1.6036,-2.2488,0;11.1539,10.7773,0;13.1539,10.7771,0;2.6036,-2.2489,0;12.1539,10.7772,0;-.4337,1.2544,0;15.1912,7.2739,0;-.4327,-.2506,0;15.1901,8.7789,0;.8679,2.0135,0;13.8896,6.5148,0;.8677,-.9978,0;13.8897,9.5261,0;7.3824,2.7648,0;6.0817,5.0163,0;7.3751,5.7636,0;8.6758,3.512,0;6.0802,2.0112,0;4.7783,4.2647,0;8.6773,6.5171,0;9.9792,4.2637,0;3.9078,-.2478,0;10.8497,8.7762,0;3.0309,2.7636,0;2.1648,2.7612,0;12.5926,5.7671,0;11.7266,5.7648,0;

Duplicates ChEBI34653_m1_s0;ChEBI38216_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34653_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34653_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34653_m1_s0.sdf

Formula	C₃₂H₂₂N₆O₆S₂
MW	650.68
InChIKey	HFHIDKQMGIGARX-ZTHJDEEZNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	70
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.1
logP	11.4726
PSA	226.98
MR	176.652
ABS	0.11
Solubility	moderately
Aggregator	Fail
PM7_Heat_of_Formation_kcal_per_mol	-70.74654
PM7_Total_Energy_ev	-7469.18425
PM7_Electronic_Energy_ev	-70335.44957
PM7_Dipole_Debye	10.25538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.118
PM7_LUMO_Energy_ev	2.723
PM7_COSMO_Area_square_ang	574.69
PM7_COSMO_Volue_cubic_ang	728.15
PM7_Electron_Affinity_ev	-2.723
PM7_Ionization_Energy_ev	4.118
PM7_Energy_Gap_ev	6.841
PM7_Global_Hardness_ev	3.4205
PM7_Global_Softness_ev	0.29235491887151
PM7_Chemical_Potential_ev	-0.6975
PM7_Electronigativity_ev	0.6975
PM7_Back_Donation_Energy_ev	-0.855125
PM7_Electrophilicity_ev	0.07111624762461628
OPENEYE_Name	4-amino-3-[(~{E})-[4-[4-[(~{Z})-(1-amino-4-sulfonato-2-naphthyl)azo]phenyl]phenyl]azo]naphthalene-1-sulfonate
SMILES	c1ccc2c(c1)c(c(cc2S(=O)(=O)[O-])N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)[O-])N
Canonical_SMILES	Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=Nc2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O
InChI	1/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/p-2/fC32H22N6O6S2/q-2
InChI_3D	1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/b37-35-,38-36+
AuxInfo	1/1/N:3,4,1,2,7,8,5,6,9,10,11,12,13,14,15,16,17,18,23,24,25,26,21,22,19,20,27,28,31,32,29,30,37,38,33,34,35,36,39,41,42,40,43,44,45,46/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40,41,42,43,44)(45,46)/gE:(1,2)/F:m/E:m/CRV:45.6,46.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNO-O-OOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;;;d9;s10;d11;s12;;;d5;d6;d7s19;d8s20;s9d10;s11d12s23;s13d14;s15d16;s17;s18;s19d27;s20d28;d17s21;d18s22;s25;s26;s27w33;s28w34;s29;s30;;;;;;;s31s39d41d42;s32s40d43d44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s37;s37;s38;s38;/rC:0,1.0057,0;14.7575,7.5226,0;;14.7575,8.5283,0;.8679,1.5135,0;13.8896,7.0148,0;.8679,-.4978,0;13.8896,9.0261,0;6.949,3.014,0;6.0811,4.5163,0;7.8085,5.5143,0;8.6764,4.012,0;6.0786,2.5112,0;5.2107,4.0135,0;8.6789,6.0171,0;9.5468,4.5148,0;3.4748,.0022,0;11.2827,8.5261,0;1.7358,1.0057,0;13.0217,7.5226,0;1.7371,0,0;13.0204,8.5283,0;6.9458,4.014,0;7.8117,4.5143,0;5.205,3.0084,0;9.5525,5.5199,0;3.4735,1.0079,0;11.284,7.5204,0;2.6012,1.5124,0;12.1563,7.0159,0;2.6038,-.4989,0;12.1537,9.0272,0;4.3391,2.5081,0;10.4184,6.0202,0;4.3394,1.5081,0;10.4181,7.0202,0;2.5985,2.5124,0;12.159,6.0159,0;2.6035,-3.2489,0;12.154,11.7772,0;3.6036,-2.249,0;1.6036,-2.2488,0;11.1539,10.7773,0;13.1539,10.7771,0;2.6036,-2.2489,0;12.1539,10.7772,0;-.4337,1.2544,0;15.1912,7.2739,0;-.4327,-.2506,0;15.1901,8.7789,0;.8679,2.0135,0;13.8896,6.5148,0;.8677,-.9978,0;13.8897,9.5261,0;7.3824,2.7648,0;6.0817,5.0163,0;7.3751,5.7636,0;8.6758,3.512,0;6.0802,2.0112,0;4.7783,4.2647,0;8.6773,6.5171,0;9.9792,4.2637,0;3.9078,-.2478,0;10.8497,8.7762,0;3.0309,2.7636,0;2.1648,2.7612,0;12.5926,5.7671,0;11.7266,5.7648,0;
Duplicates	ChEBI34653_m1_s0;ChEBI38216_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34653_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34653_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34653_m1_s0.sdf