CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15594_m1 (12532)

Formula C₄₇H₄₈N₃O₇S₂

MW 831.03

InChIKey YVNQAIFQFWTPLQ-WMBXHWMSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 109

Number_Heavy_Atoms 59

Number_Rings 6

Number_Bonds 114

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.31

logP 12.4066

PSA 162.36

MR 239.477

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.89551

PM7_Total_Energy_ev -9399.1602

PM7_Electronic_Energy_ev -116924.4038

PM7_Dipole_Debye 32.68535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.423

PM7_LUMO_Energy_ev 0.228

PM7_COSMO_Area_square_ang 724.25

PM7_COSMO_Volue_cubic_ang 997.35

PM7_Electron_Affinity_ev -0.228

PM7_Ionization_Energy_ev 6.423

PM7_Energy_Gap_ev 6.651

PM7_Global_Hardness_ev 3.3255

PM7_Global_Softness_ev 0.30070666065253343

PM7_Chemical_Potential_ev -3.0975

PM7_Electronigativity_ev 3.0975

PM7_Back_Donation_Energy_ev -0.831375

PM7_Electrophilicity_ev 1.4425659675236806

OPENEYE_Name 3-[[4-[(~{E})-[4-(4-ethoxyanilino)phenyl]-[(4~{E})-4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]-2-methyl-cyclohexa-2,5-dien-1-ylidene]methyl]-~{N}-ethyl-3-methyl-anilino]methyl]benzenesulfonate

SMILES c1cc(cc(c1)S(=O)(=O)[O-])CN(c2ccc(c(c2)C)C(=C3C=CC(=[N+](Cc4cccc(c4)S(=O)(=O)[O-])CC)C=C3C)c5ccc(cc5)Nc6ccc(cc6)OCC)CC

Canonical_SMILES CCOc1ccc(cc1)Nc1ccc(cc1)/C(=C1/C=C/C(=[N](Cc2cccc(c2)S(=O)(=O)O)/CC)/C=C1C)/c1ccc(cc1C)N(Cc1cccc(c1)S(=O)(=O)O)CC

InChI 1/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p-1/fC47H48N3O7S2/h48H/q-1

InChI_3D 1S/C47H50N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30,48H,6-8,31-32H2,1-5H3,(H,51,52,53)(H,54,55,56)/b47-45+,49-40+

AuxInfo 1/6/N:40,41,42,38,39,45,46,47,1,2,6,7,15,16,3,4,8,9,11,12,10,32,13,14,5,31,17,33,18,19,43,44,24,34,22,23,20,25,26,27,36,28,29,30,21,35,37,48,49,50,51,53,54,52,55,56,57,58,59/E:(1,2)(4,5)(6,7)(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)(40,41)(43,44)(45,46)(49,50)(51,52,53,54,55,56)(58,59)/F:m/E:m/CRV:58.6,59.6/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-O-OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;d3;s4;d5;;;d11;s12;s1;s2;;;;s3d4;s5;s6d18;s7d19;s17d21;s8d9;s11d12;s10d17;s13d14;d15s18;d16s19;;d31;;d33;s31s34;s32s33;s20s21w35;s24;s34;;;;s22;s23;s40;s41;s42;s25s26;s27s43s45;w36s44s46;;;;;;;s28s47;s29s51d53d54;s30s52d55d56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s31;s32;s33;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;/rC:-.8675,.4975,0;9.3114,-5.1515,0;.2105,-5.6344,0;1.0758,-7.1382,0;1.727,-3.0166,0;;8.4468,-5.6541,0;-.6607,-6.1358,0;.2046,-7.6396,0;1.7284,-2.0115,0;-3.0459,-6.5124,0;-3.9156,-8.0137,0;-3.9157,-6.0085,0;-4.7854,-7.5098,0;-.8675,1.5027,0;10.1819,-5.6541,0;3.4634,-2.014,0;.8675,1.5027,0;9.3144,-7.1567,0;1.0744,-6.1382,0;2.5937,-3.5154,0;.8675,.4975,0;8.4439,-6.6541,0;3.462,-3.0192,0;-.6681,-7.1409,0;-3.0502,-7.5124,0;2.5966,-1.505,0;-4.7898,-6.5047,0;0,2.0104,0;10.1878,-6.6593,0;4.9708,-5.6413,0;5.8406,-6.1452,0;4.9709,-7.6465,0;4.1011,-7.1426,0;4.1055,-6.1426,0;5.8451,-7.1503,0;2.5912,-5.2654,0;4.3265,-3.5217,0;3.2336,-7.6401,0;4.3316,.4925,0;6.7075,-9.6516,0;-5.6522,-4.0034,0;1.7328,-.0038,0;7.5771,-7.1528,0;3.4648,-.0063,0;6.7089,-8.6516,0;-5.6537,-5.0034,0;-2.1849,-8.0137,0;2.5981,-.505,0;6.7104,-7.6516,0;0,4.0104,0;11.9199,-7.6593,0;-1,3.0104,0;1,3.0104,0;11.5538,-6.2932,0;10.5539,-8.0253,0;-5.6551,-6.0034,0;0,3.0104,0;11.0539,-7.1593,0;-1.3001,.2469,0;9.3106,-4.6515,0;.212,-5.1344,0;1.5088,-7.3882,0;1.2939,-3.2667,0;0,-.5,0;8.0138,-5.4041,0;-1.0927,-5.8839,0;.2053,-8.1396,0;1.295,-1.7621,0;-2.6122,-6.2637,0;-3.9156,-8.5137,0;-3.9135,-5.5085,0;-5.218,-7.7605,0;-1.3012,1.7514,0;10.6142,-5.4029,0;3.8975,-1.7659,0;1.3012,1.7514,0;9.3129,-7.6567,0;4.9708,-5.1413,0;6.2732,-5.8945,0;4.9687,-8.1465,0;4.5778,-3.0894,0;4.0753,-3.954,0;4.7588,-3.7729,0;3.4824,-8.0738,0;2.9849,-7.2064,0;2.7999,-7.8889,0;4.581,.0591,0;4.0822,.9259,0;4.765,.7418,0;7.2075,-9.6523,0;6.2075,-9.6509,0;6.7067,-10.1516,0;-5.1522,-4.0042,0;-6.1522,-4.0027,0;-5.6515,-3.5034,0;1.9834,.4289,0;1.4822,-.4364,0;7.8265,-7.5862,0;7.3277,-6.7195,0;3.7142,-.4396,0;3.2155,.4271,0;6.2089,-8.6509,0;7.2089,-8.6523,0;-6.1537,-5.0027,0;-5.1537,-5.0042,0;-2.1857,-8.5137,0;

Duplicates DB15594_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15594_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15594_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15594_m1.sdf

Formula	C₄₇H₄₈N₃O₇S₂
MW	831.03
InChIKey	YVNQAIFQFWTPLQ-WMBXHWMSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	109
Number_Heavy_Atoms	59
Number_Rings	6
Number_Bonds	114
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.31
logP	12.4066
PSA	162.36
MR	239.477
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.89551
PM7_Total_Energy_ev	-9399.1602
PM7_Electronic_Energy_ev	-116924.4038
PM7_Dipole_Debye	32.68535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.423
PM7_LUMO_Energy_ev	0.228
PM7_COSMO_Area_square_ang	724.25
PM7_COSMO_Volue_cubic_ang	997.35
PM7_Electron_Affinity_ev	-0.228
PM7_Ionization_Energy_ev	6.423
PM7_Energy_Gap_ev	6.651
PM7_Global_Hardness_ev	3.3255
PM7_Global_Softness_ev	0.30070666065253343
PM7_Chemical_Potential_ev	-3.0975
PM7_Electronigativity_ev	3.0975
PM7_Back_Donation_Energy_ev	-0.831375
PM7_Electrophilicity_ev	1.4425659675236806
OPENEYE_Name	3-[[4-[(~{E})-[4-(4-ethoxyanilino)phenyl]-[(4~{E})-4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]-2-methyl-cyclohexa-2,5-dien-1-ylidene]methyl]-~{N}-ethyl-3-methyl-anilino]methyl]benzenesulfonate
SMILES	c1cc(cc(c1)S(=O)(=O)[O-])CN(c2ccc(c(c2)C)C(=C3C=CC(=[N+](Cc4cccc(c4)S(=O)(=O)[O-])CC)C=C3C)c5ccc(cc5)Nc6ccc(cc6)OCC)CC
Canonical_SMILES	CCOc1ccc(cc1)Nc1ccc(cc1)/C(=C1/C=C/C(=[N](Cc2cccc(c2)S(=O)(=O)O)/CC)/C=C1C)/c1ccc(cc1C)N(Cc1cccc(c1)S(=O)(=O)O)CC
InChI	1/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p-1/fC47H48N3O7S2/h48H/q-1
InChI_3D	1S/C47H50N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30,48H,6-8,31-32H2,1-5H3,(H,51,52,53)(H,54,55,56)/b47-45+,49-40+
AuxInfo	1/6/N:40,41,42,38,39,45,46,47,1,2,6,7,15,16,3,4,8,9,11,12,10,32,13,14,5,31,17,33,18,19,43,44,24,34,22,23,20,25,26,27,36,28,29,30,21,35,37,48,49,50,51,53,54,52,55,56,57,58,59/E:(1,2)(4,5)(6,7)(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)(40,41)(43,44)(45,46)(49,50)(51,52,53,54,55,56)(58,59)/F:m/E:m/CRV:58.6,59.6/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-O-OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;d3;s4;d5;;;d11;s12;s1;s2;;;;s3d4;s5;s6d18;s7d19;s17d21;s8d9;s11d12;s10d17;s13d14;d15s18;d16s19;;d31;;d33;s31s34;s32s33;s20s21w35;s24;s34;;;;s22;s23;s40;s41;s42;s25s26;s27s43s45;w36s44s46;;;;;;;s28s47;s29s51d53d54;s30s52d55d56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s31;s32;s33;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;/rC:-.8675,.4975,0;9.3114,-5.1515,0;.2105,-5.6344,0;1.0758,-7.1382,0;1.727,-3.0166,0;;8.4468,-5.6541,0;-.6607,-6.1358,0;.2046,-7.6396,0;1.7284,-2.0115,0;-3.0459,-6.5124,0;-3.9156,-8.0137,0;-3.9157,-6.0085,0;-4.7854,-7.5098,0;-.8675,1.5027,0;10.1819,-5.6541,0;3.4634,-2.014,0;.8675,1.5027,0;9.3144,-7.1567,0;1.0744,-6.1382,0;2.5937,-3.5154,0;.8675,.4975,0;8.4439,-6.6541,0;3.462,-3.0192,0;-.6681,-7.1409,0;-3.0502,-7.5124,0;2.5966,-1.505,0;-4.7898,-6.5047,0;0,2.0104,0;10.1878,-6.6593,0;4.9708,-5.6413,0;5.8406,-6.1452,0;4.9709,-7.6465,0;4.1011,-7.1426,0;4.1055,-6.1426,0;5.8451,-7.1503,0;2.5912,-5.2654,0;4.3265,-3.5217,0;3.2336,-7.6401,0;4.3316,.4925,0;6.7075,-9.6516,0;-5.6522,-4.0034,0;1.7328,-.0038,0;7.5771,-7.1528,0;3.4648,-.0063,0;6.7089,-8.6516,0;-5.6537,-5.0034,0;-2.1849,-8.0137,0;2.5981,-.505,0;6.7104,-7.6516,0;0,4.0104,0;11.9199,-7.6593,0;-1,3.0104,0;1,3.0104,0;11.5538,-6.2932,0;10.5539,-8.0253,0;-5.6551,-6.0034,0;0,3.0104,0;11.0539,-7.1593,0;-1.3001,.2469,0;9.3106,-4.6515,0;.212,-5.1344,0;1.5088,-7.3882,0;1.2939,-3.2667,0;0,-.5,0;8.0138,-5.4041,0;-1.0927,-5.8839,0;.2053,-8.1396,0;1.295,-1.7621,0;-2.6122,-6.2637,0;-3.9156,-8.5137,0;-3.9135,-5.5085,0;-5.218,-7.7605,0;-1.3012,1.7514,0;10.6142,-5.4029,0;3.8975,-1.7659,0;1.3012,1.7514,0;9.3129,-7.6567,0;4.9708,-5.1413,0;6.2732,-5.8945,0;4.9687,-8.1465,0;4.5778,-3.0894,0;4.0753,-3.954,0;4.7588,-3.7729,0;3.4824,-8.0738,0;2.9849,-7.2064,0;2.7999,-7.8889,0;4.581,.0591,0;4.0822,.9259,0;4.765,.7418,0;7.2075,-9.6523,0;6.2075,-9.6509,0;6.7067,-10.1516,0;-5.1522,-4.0042,0;-6.1522,-4.0027,0;-5.6515,-3.5034,0;1.9834,.4289,0;1.4822,-.4364,0;7.8265,-7.5862,0;7.3277,-6.7195,0;3.7142,-.4396,0;3.2155,.4271,0;6.2089,-8.6509,0;7.2089,-8.6523,0;-6.1537,-5.0027,0;-5.1537,-5.0042,0;-2.1857,-8.5137,0;
Duplicates	DB15594_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15594_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15594_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15594_m1.sdf