CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04547 (4854)

Formula C₄₀H₅₀N₄O₈S₂

MW 778.98

InChIKey AJZAPEZJWWQJHC-IBCRRBPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 107

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 6.05

logP 5.6732

PSA 231.8

MR 210.354

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.73925

PM7_Total_Energy_ev -9048.52921

PM7_Electronic_Energy_ev -114959.07521

PM7_Dipole_Debye 7.04783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 677.26

PM7_COSMO_Volue_cubic_ang 976.45

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 2.730456071076012

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R})-3,4-dihydroxy-~{N},~{N}'-bis[(1~{S})-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis[[4-(3-thienyl)phenyl]methoxy]hexanediamide

SMILES c1cc(ccc1c2ccsc2)COC(C(=O)NC(C(=O)NC)C(C)C)C(C(C(C(=O)NC(C(=O)NC)C(C)C)OCc3ccc(cc3)c4ccsc4)O)O

Canonical_SMILES CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NC)C(C)C)OCc1ccc(cc1)c1cscc1)O)O)OCc1ccc(cc1)c1cscc1

InChI 1/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/f/h41-44H

InChI_3D 1S/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33+,34+,35+,36+/m0/s1

AuxInfo 1/1/N:25,26,27,28,29,30,5,6,7,8,1,2,3,4,9,10,11,12,31,32,13,14,37,38,19,20,15,16,17,18,33,34,39,40,35,36,21,22,23,24,41,42,43,44,49,50,45,46,47,48,51,52,53,54/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)/gE:(1,2)(3,4)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;d10;;;s1d2;s3d4;s9d13s15;s10d14s16;s5d6;s7d8;;;;;;;;;;;s19;s20;s21;s22;s23;s24;s25s26s33;s27s28s34;s35;s36s39;s21s29;s22s30;s23s33;s24s34;d21;d22;d23;d24;s39;s40;s31s35;s32s36;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s49;s50;/rC:1.1778,-1.7216,0;2.5827,-.7035,0;8.9034,-7.2696,0;10.3083,-6.2515,0;1.7677,-2.5356,0;3.1725,-1.5174,0;8.3135,-6.4557,0;9.7184,-5.4376,0;;11.4861,-7.9731,0;-.3065,.9518,0;11.7926,-8.9249,0;1.3133,.9518,0;10.1728,-8.9249,0;1.5883,-.8097,0;9.8978,-7.1634,0;1.0015,0,0;10.4846,-7.9731,0;2.768,-2.4376,0;8.7181,-5.5355,0;3.5991,-7.8448,0;9.0606,-1.7478,0;3.7187,-5.4536,0;7.7674,-2.5195,0;1.6158,-6.8121,0;1.8387,-5.4156,0;8.6967,.4584,0;7.3001,.6814,0;2.1967,-8.8611,0;10.642,-2.4542,0;3.3548,-3.2473,0;8.1312,-4.7258,0;3.0123,-7.035,0;8.4738,-.9381,0;4.5285,-4.8668,0;6.9576,-3.1063,0;2.4255,-6.2253,0;7.8869,-.1284,0;5.3382,-4.28,0;6.1479,-3.6932,0;3.1913,-8.7578,0;10.0552,-1.6445,0;3.8221,-6.4482,0;7.664,-1.5249,0;4.5938,-7.7414,0;8.6527,-2.6609,0;2.8057,-5.0457,0;8.6804,-2.9274,0;4.7514,-3.4702,0;6.7347,-4.5029,0;3.9416,-4.057,0;7.5444,-3.9161,0;.5008,1.5426,0;10.9853,-9.5157,0;.6804,-1.7726,0;2.7859,-.2467,0;8.7001,-7.7264,0;10.8057,-6.2006,0;1.5624,-2.9915,0;3.6697,-1.4643,0;7.8164,-6.5088,0;9.9237,-4.9816,0;-.2944,-.4041,0;11.7805,-7.569,0;-.7821,1.1061,0;12.2682,-9.0792,0;1.789,1.1056,0;9.697,-9.0788,0;1.3224,-6.4073,0;1.9092,-7.217,0;1.2109,-7.1055,0;1.4339,-5.709,0;2.2436,-5.1222,0;1.5453,-5.0107,0;8.9901,.0536,0;8.4033,.8633,0;9.1015,.7519,0;7.705,.9748,0;6.8953,.388,0;7.0067,1.0862,0;2.2483,-9.3585,0;2.145,-8.3638,0;1.6993,-8.9128,0;11.0469,-2.1608,0;10.2372,-2.7476,0;10.9354,-2.8591,0;2.95,-3.5407,0;3.7597,-2.9539,0;7.7264,-5.0192,0;8.5361,-4.4324,0;2.6075,-7.3284,0;8.8786,-.6447,0;4.8219,-5.2716,0;6.6642,-2.7015,0;2.8304,-5.9319,0;7.4821,-.4218,0;5.6316,-4.6848,0;5.8545,-3.2883,0;3.4847,-9.1627,0;10.2591,-1.188,0;4.2786,-6.6522,0;7.2075,-1.321,0;4.9553,-3.0137,0;6.5308,-4.9594,0;

Duplicates DB04547

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04547.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04547.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04547.sdf

Formula	C₄₀H₅₀N₄O₈S₂
MW	778.98
InChIKey	AJZAPEZJWWQJHC-IBCRRBPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	107
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	6.05
logP	5.6732
PSA	231.8
MR	210.354
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.73925
PM7_Total_Energy_ev	-9048.52921
PM7_Electronic_Energy_ev	-114959.07521
PM7_Dipole_Debye	7.04783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	677.26
PM7_COSMO_Volue_cubic_ang	976.45
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	2.730456071076012
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-3,4-dihydroxy-~{N},~{N}'-bis[(1~{S})-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis[[4-(3-thienyl)phenyl]methoxy]hexanediamide
SMILES	c1cc(ccc1c2ccsc2)COC(C(=O)NC(C(=O)NC)C(C)C)C(C(C(C(=O)NC(C(=O)NC)C(C)C)OCc3ccc(cc3)c4ccsc4)O)O
Canonical_SMILES	CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NC)C(C)C)OCc1ccc(cc1)c1cscc1)O)O)OCc1ccc(cc1)c1cscc1
InChI	1/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/f/h41-44H
InChI_3D	1S/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33+,34+,35+,36+/m0/s1
AuxInfo	1/1/N:25,26,27,28,29,30,5,6,7,8,1,2,3,4,9,10,11,12,31,32,13,14,37,38,19,20,15,16,17,18,33,34,39,40,35,36,21,22,23,24,41,42,43,44,49,50,45,46,47,48,51,52,53,54/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)/gE:(1,2)(3,4)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;d10;;;s1d2;s3d4;s9d13s15;s10d14s16;s5d6;s7d8;;;;;;;;;;;s19;s20;s21;s22;s23;s24;s25s26s33;s27s28s34;s35;s36s39;s21s29;s22s30;s23s33;s24s34;d21;d22;d23;d24;s39;s40;s31s35;s32s36;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s49;s50;/rC:1.1778,-1.7216,0;2.5827,-.7035,0;8.9034,-7.2696,0;10.3083,-6.2515,0;1.7677,-2.5356,0;3.1725,-1.5174,0;8.3135,-6.4557,0;9.7184,-5.4376,0;;11.4861,-7.9731,0;-.3065,.9518,0;11.7926,-8.9249,0;1.3133,.9518,0;10.1728,-8.9249,0;1.5883,-.8097,0;9.8978,-7.1634,0;1.0015,0,0;10.4846,-7.9731,0;2.768,-2.4376,0;8.7181,-5.5355,0;3.5991,-7.8448,0;9.0606,-1.7478,0;3.7187,-5.4536,0;7.7674,-2.5195,0;1.6158,-6.8121,0;1.8387,-5.4156,0;8.6967,.4584,0;7.3001,.6814,0;2.1967,-8.8611,0;10.642,-2.4542,0;3.3548,-3.2473,0;8.1312,-4.7258,0;3.0123,-7.035,0;8.4738,-.9381,0;4.5285,-4.8668,0;6.9576,-3.1063,0;2.4255,-6.2253,0;7.8869,-.1284,0;5.3382,-4.28,0;6.1479,-3.6932,0;3.1913,-8.7578,0;10.0552,-1.6445,0;3.8221,-6.4482,0;7.664,-1.5249,0;4.5938,-7.7414,0;8.6527,-2.6609,0;2.8057,-5.0457,0;8.6804,-2.9274,0;4.7514,-3.4702,0;6.7347,-4.5029,0;3.9416,-4.057,0;7.5444,-3.9161,0;.5008,1.5426,0;10.9853,-9.5157,0;.6804,-1.7726,0;2.7859,-.2467,0;8.7001,-7.7264,0;10.8057,-6.2006,0;1.5624,-2.9915,0;3.6697,-1.4643,0;7.8164,-6.5088,0;9.9237,-4.9816,0;-.2944,-.4041,0;11.7805,-7.569,0;-.7821,1.1061,0;12.2682,-9.0792,0;1.789,1.1056,0;9.697,-9.0788,0;1.3224,-6.4073,0;1.9092,-7.217,0;1.2109,-7.1055,0;1.4339,-5.709,0;2.2436,-5.1222,0;1.5453,-5.0107,0;8.9901,.0536,0;8.4033,.8633,0;9.1015,.7519,0;7.705,.9748,0;6.8953,.388,0;7.0067,1.0862,0;2.2483,-9.3585,0;2.145,-8.3638,0;1.6993,-8.9128,0;11.0469,-2.1608,0;10.2372,-2.7476,0;10.9354,-2.8591,0;2.95,-3.5407,0;3.7597,-2.9539,0;7.7264,-5.0192,0;8.5361,-4.4324,0;2.6075,-7.3284,0;8.8786,-.6447,0;4.8219,-5.2716,0;6.6642,-2.7015,0;2.8304,-5.9319,0;7.4821,-.4218,0;5.6316,-4.6848,0;5.8545,-3.2883,0;3.4847,-9.1627,0;10.2591,-1.188,0;4.2786,-6.6522,0;7.2075,-1.321,0;4.9553,-3.0137,0;6.5308,-4.9594,0;
Duplicates	DB04547
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04547.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04547.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04547.sdf