CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50011_m1 (14281)

Formula C₄₀H₄₂N₁₂O₁₀S₂

MW 914.97

InChIKey CNGYZEMWVAWWOB-NSXMMAQJNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 108

Number_Heavy_Atoms 64

Number_Rings 6

Number_Bonds 113

Rotat_Bonds 28

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 22

HB_Donor 10

HB_Acceptor 16

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -3.49

logP 5.7304

PSA 338.36

MR 238.764

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.21687

PM7_Total_Energy_ev -11021.22477

PM7_Electronic_Energy_ev -124271.09476

PM7_Dipole_Debye 1.60521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.787

PM7_LUMO_Energy_ev 2.531

PM7_COSMO_Area_square_ang 816.76

PM7_COSMO_Volue_cubic_ang 996.82

PM7_Electron_Affinity_ev -2.531

PM7_Ionization_Energy_ev 3.787

PM7_Energy_Gap_ev 6.318

PM7_Global_Hardness_ev 3.159

PM7_Global_Softness_ev 0.31655587211142766

PM7_Chemical_Potential_ev -0.628

PM7_Electronigativity_ev 0.628

PM7_Back_Donation_Energy_ev -0.78975

PM7_Electrophilicity_ev 0.06242228553339665

OPENEYE_Name 5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(~{E})-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]vinyl]benzenesulfonate

SMILES c1ccc(cc1)Nc2nc(nc(n2)N(CCO)CCO)Nc3ccc(c(c3)S(=O)(=O)[O-])C=Cc4ccc(cc4S(=O)(=O)[O-])Nc5nc(nc(n5)N(CCO)CCO)Nc6ccccc6

Canonical_SMILES OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)/C=C/c2ccc(cc2S(=O)(=O)O)Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)nc(n1)Nc1ccccc1)CCO

InChI 1/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-2/fC40H42N12O10S2/h41-44H/q-2

InChI_3D 1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b12-11+

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,11,12,31,32,7,8,13,14,33,34,35,36,37,38,39,40,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,47,48,49,50,41,42,43,44,45,46,51,52,59,60,61,62,53,55,56,54,57,58,63,64/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)(47,48)(49,50)(51,52)(53,54,55,56)(57,58,59,60,61,62)(63,64)/gE:(1,2)(3,4)/F:m/E:m/CRV:63.6,64.6/rA:106nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNO-O-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;d8;;;s7;s8;d9s10;d11s12;s13d15;s14d16;s15d17;s16d18;;;;;;;s17;s18w31;;;;;s33;s34;s35;s36;d25s27;d26s28;s25d29;s26d30;d27s29;d28s30;s19s25;s20s26;s21s27;s22s28;s29s33s34;s30s35s36;;;;;;;s37;s38;s39;s40;s23s53d55d56;s24s54d57d58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s47;s48;s49;s50;s59;s60;s61;s62;/rC:-.8764,3.5078,0;-5.6128,-14.2815,0;-.0074,3.0129,0;-1.7424,3.0078,0;-6.4817,-13.7866,0;-4.7468,-13.7814,0;-.8638,-4.5065,0;-5.6253,-6.2672,0;-.0044,2.0077,0;-1.7394,2.0026,0;-6.4847,-12.7814,0;-4.7497,-12.7762,0;0,-4.0027,0;-6.4892,-6.7709,0;-.8698,-2.5014,0;-5.6194,-8.2723,0;-1.7351,-4.0052,0;-4.7541,-6.7685,0;-.8704,1.4974,0;-5.6187,-12.2711,0;.0015,-3.0027,0;-6.4906,-7.771,0;-1.7425,-3.0001,0;-4.7467,-7.7736,0;;-6.4892,-10.7737,0;.8675,-1.5027,0;-7.3567,-9.271,0;1.735,0,0;-8.2242,-10.7737,0;-3.2468,-4.8868,0;-3.2424,-5.8868,0;2.6054,1.4974,0;3.467,-.0051,0;-9.0946,-12.2711,0;-9.9562,-10.7686,0;2.6084,2.4974,0;4.3316,-.5077,0;-9.0976,-13.2711,0;-10.8207,-10.266,0;0,-1.0052,0;-6.4892,-9.7685,0;.8675,.5077,0;-7.3567,-11.2814,0;1.735,-1.0052,0;-8.2242,-9.7685,0;-.8675,.4974,0;-5.6217,-11.2711,0;.8675,-2.5027,0;-7.3567,-8.271,0;2.6025,.4974,0;-9.0917,-11.2711,0;-3.476,-2.0026,0;-3.0132,-8.7711,0;-3.108,-3.3681,0;-2.1105,-1.6346,0;-3.3812,-7.4056,0;-4.3787,-9.1391,0;2.6113,3.4974,0;5.1961,-1.0102,0;-9.1005,-14.2711,0;-11.6853,-9.7634,0;-2.6092,-2.5013,0;-3.8799,-8.2724,0;-.8779,4.0078,0;-5.6113,-14.7815,0;.4245,3.2648,0;-2.1758,3.2571,0;-6.9137,-14.0385,0;-4.3134,-14.0308,0;-.8624,-5.0065,0;-5.6268,-5.7672,0;.43,1.7603,0;-2.1725,1.7526,0;-6.9192,-12.5339,0;-4.3167,-12.5262,0;.4334,-4.2521,0;-6.9226,-6.5216,0;-.869,-2.0014,0;-5.6201,-8.7723,0;-3.6809,-4.6387,0;-2.8083,-6.1349,0;3.1054,1.496,0;2.1054,1.4989,0;3.2158,-.4374,0;3.7183,.4272,0;-9.5946,-12.2696,0;-8.5946,-12.2726,0;-9.7049,-10.3363,0;-10.2075,-11.2008,0;2.1084,2.4989,0;3.1084,2.496,0;4.5829,-.0754,0;4.0803,-.9399,0;-8.5976,-13.2726,0;-9.5976,-13.2696,0;-11.072,-10.6983,0;-10.5695,-9.8337,0;-1.2998,.2462,0;-5.1894,-11.0198,0;1.3005,-2.7527,0;-7.7897,-8.021,0;2.1791,3.7487,0;5.6299,-.7615,0;-8.6682,-14.5224,0;-12.119,-10.0122,0;

Duplicates ChEBI50011_m1;ChEBI50012

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50011_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50011_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50011_m1.sdf

Formula	C₄₀H₄₂N₁₂O₁₀S₂
MW	914.97
InChIKey	CNGYZEMWVAWWOB-NSXMMAQJNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	108
Number_Heavy_Atoms	64
Number_Rings	6
Number_Bonds	113
Rotat_Bonds	28
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	22
HB_Donor	10
HB_Acceptor	16
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-3.49
logP	5.7304
PSA	338.36
MR	238.764
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.21687
PM7_Total_Energy_ev	-11021.22477
PM7_Electronic_Energy_ev	-124271.09476
PM7_Dipole_Debye	1.60521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.787
PM7_LUMO_Energy_ev	2.531
PM7_COSMO_Area_square_ang	816.76
PM7_COSMO_Volue_cubic_ang	996.82
PM7_Electron_Affinity_ev	-2.531
PM7_Ionization_Energy_ev	3.787
PM7_Energy_Gap_ev	6.318
PM7_Global_Hardness_ev	3.159
PM7_Global_Softness_ev	0.31655587211142766
PM7_Chemical_Potential_ev	-0.628
PM7_Electronigativity_ev	0.628
PM7_Back_Donation_Energy_ev	-0.78975
PM7_Electrophilicity_ev	0.06242228553339665
OPENEYE_Name	5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(~{E})-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]vinyl]benzenesulfonate
SMILES	c1ccc(cc1)Nc2nc(nc(n2)N(CCO)CCO)Nc3ccc(c(c3)S(=O)(=O)[O-])C=Cc4ccc(cc4S(=O)(=O)[O-])Nc5nc(nc(n5)N(CCO)CCO)Nc6ccccc6
Canonical_SMILES	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)/C=C/c2ccc(cc2S(=O)(=O)O)Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)nc(n1)Nc1ccccc1)CCO
InChI	1/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-2/fC40H42N12O10S2/h41-44H/q-2
InChI_3D	1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b12-11+
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,11,12,31,32,7,8,13,14,33,34,35,36,37,38,39,40,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,47,48,49,50,41,42,43,44,45,46,51,52,59,60,61,62,53,55,56,54,57,58,63,64/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)(47,48)(49,50)(51,52)(53,54,55,56)(57,58,59,60,61,62)(63,64)/gE:(1,2)(3,4)/F:m/E:m/CRV:63.6,64.6/rA:106nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNO-O-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;d8;;;s7;s8;d9s10;d11s12;s13d15;s14d16;s15d17;s16d18;;;;;;;s17;s18w31;;;;;s33;s34;s35;s36;d25s27;d26s28;s25d29;s26d30;d27s29;d28s30;s19s25;s20s26;s21s27;s22s28;s29s33s34;s30s35s36;;;;;;;s37;s38;s39;s40;s23s53d55d56;s24s54d57d58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s47;s48;s49;s50;s59;s60;s61;s62;/rC:-.8764,3.5078,0;-5.6128,-14.2815,0;-.0074,3.0129,0;-1.7424,3.0078,0;-6.4817,-13.7866,0;-4.7468,-13.7814,0;-.8638,-4.5065,0;-5.6253,-6.2672,0;-.0044,2.0077,0;-1.7394,2.0026,0;-6.4847,-12.7814,0;-4.7497,-12.7762,0;0,-4.0027,0;-6.4892,-6.7709,0;-.8698,-2.5014,0;-5.6194,-8.2723,0;-1.7351,-4.0052,0;-4.7541,-6.7685,0;-.8704,1.4974,0;-5.6187,-12.2711,0;.0015,-3.0027,0;-6.4906,-7.771,0;-1.7425,-3.0001,0;-4.7467,-7.7736,0;;-6.4892,-10.7737,0;.8675,-1.5027,0;-7.3567,-9.271,0;1.735,0,0;-8.2242,-10.7737,0;-3.2468,-4.8868,0;-3.2424,-5.8868,0;2.6054,1.4974,0;3.467,-.0051,0;-9.0946,-12.2711,0;-9.9562,-10.7686,0;2.6084,2.4974,0;4.3316,-.5077,0;-9.0976,-13.2711,0;-10.8207,-10.266,0;0,-1.0052,0;-6.4892,-9.7685,0;.8675,.5077,0;-7.3567,-11.2814,0;1.735,-1.0052,0;-8.2242,-9.7685,0;-.8675,.4974,0;-5.6217,-11.2711,0;.8675,-2.5027,0;-7.3567,-8.271,0;2.6025,.4974,0;-9.0917,-11.2711,0;-3.476,-2.0026,0;-3.0132,-8.7711,0;-3.108,-3.3681,0;-2.1105,-1.6346,0;-3.3812,-7.4056,0;-4.3787,-9.1391,0;2.6113,3.4974,0;5.1961,-1.0102,0;-9.1005,-14.2711,0;-11.6853,-9.7634,0;-2.6092,-2.5013,0;-3.8799,-8.2724,0;-.8779,4.0078,0;-5.6113,-14.7815,0;.4245,3.2648,0;-2.1758,3.2571,0;-6.9137,-14.0385,0;-4.3134,-14.0308,0;-.8624,-5.0065,0;-5.6268,-5.7672,0;.43,1.7603,0;-2.1725,1.7526,0;-6.9192,-12.5339,0;-4.3167,-12.5262,0;.4334,-4.2521,0;-6.9226,-6.5216,0;-.869,-2.0014,0;-5.6201,-8.7723,0;-3.6809,-4.6387,0;-2.8083,-6.1349,0;3.1054,1.496,0;2.1054,1.4989,0;3.2158,-.4374,0;3.7183,.4272,0;-9.5946,-12.2696,0;-8.5946,-12.2726,0;-9.7049,-10.3363,0;-10.2075,-11.2008,0;2.1084,2.4989,0;3.1084,2.496,0;4.5829,-.0754,0;4.0803,-.9399,0;-8.5976,-13.2726,0;-9.5976,-13.2696,0;-11.072,-10.6983,0;-10.5695,-9.8337,0;-1.2998,.2462,0;-5.1894,-11.0198,0;1.3005,-2.7527,0;-7.7897,-8.021,0;2.1791,3.7487,0;5.6299,-.7615,0;-8.6682,-14.5224,0;-12.119,-10.0122,0;
Duplicates	ChEBI50011_m1;ChEBI50012
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50011_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50011_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50011_m1.sdf