CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03803 (4094)

Formula C₄₂H₅₂N₆O₈

MW 768.91

InChIKey SVFLQOLSPWURCD-VGCFONLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 111

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 14

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 3.81

logP 4.147

PSA 201.1

MR 208.292

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.35671

PM7_Total_Energy_ev -9340.02142

PM7_Electronic_Energy_ev -120217.9634

PM7_Dipole_Debye 6.60306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.432

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 670.08

PM7_COSMO_Volue_cubic_ang 975.24

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 9.432

PM7_Energy_Gap_ev 8.89

PM7_Global_Hardness_ev 4.445

PM7_Global_Softness_ev 0.2249718785151856

PM7_Chemical_Potential_ev -4.987

PM7_Electronigativity_ev 4.987

PM7_Back_Donation_Energy_ev -1.11125

PM7_Electrophilicity_ev 2.7975443194600675

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

SMILES c1ccc(cc1)COC(C(=O)NC(C(=O)NCc2ccccn2)C(C)C)C(C(C(C(=O)NC(C(=O)NCc3ccccn3)C(C)C)OCc4ccccc4)O)O

Canonical_SMILES O=C([C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)C(C)C)OCc1ccccc1)O)O)OCc1ccccc1)N[C@H](C(=O)NCc1ccccn1)C(C)C

InChI 1/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/f/h45-48H

InChI_3D 1S/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1

AuxInfo 1/1/N:27,28,29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,33,34,31,32,39,40,19,20,21,22,35,36,41,42,37,38,23,24,25,26,43,44,45,46,47,48,53,54,49,50,51,52,55,56/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)/gE:(1,2)(3,4)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;s9;s10;d11s12;d13s14;d15;d16;;;;;;;;;s19;s20;s21;s22;s23;s24;s25;s26;s27s28s35;s29s30s36;s37;s38s41;d17s21;d18s22;s23s33;s24s34;s25s35;s26s36;d23;d24;d25;d26;s41;s42;s31s37;s32s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s45;s46;s47;s48;s53;s54;/rC:6.5974,-4.5157,0;9.6269,5.4962,0;7.4663,-4.0207,0;5.7313,-4.0156,0;8.758,5.0013,0;10.4929,4.9962,0;;16.4413,-.9055,0;-.8675,.4975,0;16.4501,.0945,0;7.4693,-3.0155,0;5.7343,-3.0104,0;8.755,3.9961,0;10.49,3.991,0;.8675,.4975,0;15.5737,-1.4029,0;-.8675,1.5027,0;15.5825,.6022,0;6.6033,-2.5053,0;9.621,3.4859,0;.8675,1.5027,0;14.7062,-.8952,0;4.1177,2.3681,0;12.1066,-1.3875,0;5.6121,.4977,0;10.6121,.4829,0;3.1118,.3711,0;4.1088,-.6319,0;13.1125,.6095,0;12.1155,1.6125,0;6.6062,-1.5053,0;9.618,2.4859,0;2.3856,2.3732,0;13.8387,-1.3926,0;4.1147,1.3681,0;12.1096,-.3875,0;6.6121,.4947,0;9.6121,.4859,0;4.1118,.3681,0;12.1125,.6125,0;7.6121,.4918,0;8.6121,.4888,0;0,2.0104,0;14.7062,.11,0;3.2531,2.8707,0;12.9712,-1.8901,0;5.1147,1.3652,0;11.1096,-.3846,0;4.9852,2.8656,0;11.2391,-1.885,0;5.1096,-.3669,0;11.1147,1.3475,0;7.6151,1.4918,0;8.6151,1.4888,0;6.6092,-.5053,0;9.6151,1.4859,0;6.5959,-5.0157,0;9.6284,5.9962,0;7.8982,-4.2726,0;5.2979,-4.2649,0;8.326,5.2532,0;10.9263,5.2455,0;0,-.5,0;16.8728,-1.1581,0;-1.3001,.2469,0;16.8849,.3413,0;7.9038,-2.7681,0;5.3013,-2.7604,0;8.3205,3.7487,0;10.923,3.741,0;1.3001,.2469,0;15.5715,-1.9029,0;-1.3012,1.7514,0;15.5869,1.1022,0;3.1103,-.1289,0;3.1132,.8711,0;2.6118,.3725,0;3.6088,-.6304,0;4.6088,-.6333,0;4.1073,-1.1319,0;13.111,.1095,0;13.114,1.1095,0;13.6125,.608,0;12.6155,1.611,0;11.6155,1.6139,0;12.1169,2.1125,0;7.1062,-1.5067,0;6.1062,-1.5038,0;9.118,2.4873,0;10.118,2.4844,0;2.1369,2.807,0;2.6343,1.9395,0;13.5899,-.9589,0;14.0874,-1.8264,0;3.6147,1.3696,0;12.6096,-.389,0;6.6136,.9947,0;9.6107,-.0141,0;4.6118,.3666,0;11.6125,.6139,0;7.6107,-.0082,0;8.6107,-.0112,0;3.2546,3.3707,0;12.9697,-2.3901,0;5.366,1.7974,0;10.8583,-.8169,0;7.1828,1.743,0;8.1828,1.7401,0;

Duplicates DB03803

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03803.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03803.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03803.sdf

Formula	C₄₂H₅₂N₆O₈
MW	768.91
InChIKey	SVFLQOLSPWURCD-VGCFONLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	111
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	14
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	3.81
logP	4.147
PSA	201.1
MR	208.292
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.35671
PM7_Total_Energy_ev	-9340.02142
PM7_Electronic_Energy_ev	-120217.9634
PM7_Dipole_Debye	6.60306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.432
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	670.08
PM7_COSMO_Volue_cubic_ang	975.24
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	9.432
PM7_Energy_Gap_ev	8.89
PM7_Global_Hardness_ev	4.445
PM7_Global_Softness_ev	0.2249718785151856
PM7_Chemical_Potential_ev	-4.987
PM7_Electronigativity_ev	4.987
PM7_Back_Donation_Energy_ev	-1.11125
PM7_Electrophilicity_ev	2.7975443194600675
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-2,5-dibenzyloxy-3,4-dihydroxy-~{N},~{N}'-bis[(1~{S})-2-methyl-1-(2-pyridylmethylcarbamoyl)propyl]hexanediamide
SMILES	c1ccc(cc1)COC(C(=O)NC(C(=O)NCc2ccccn2)C(C)C)C(C(C(C(=O)NC(C(=O)NCc3ccccn3)C(C)C)OCc4ccccc4)O)O
Canonical_SMILES	O=C([C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)C(C)C)OCc1ccccc1)O)O)OCc1ccccc1)N[C@H](C(=O)NCc1ccccn1)C(C)C
InChI	1/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/f/h45-48H
InChI_3D	1S/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
AuxInfo	1/1/N:27,28,29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,33,34,31,32,39,40,19,20,21,22,35,36,41,42,37,38,23,24,25,26,43,44,45,46,47,48,53,54,49,50,51,52,55,56/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)/gE:(1,2)(3,4)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;s9;s10;d11s12;d13s14;d15;d16;;;;;;;;;s19;s20;s21;s22;s23;s24;s25;s26;s27s28s35;s29s30s36;s37;s38s41;d17s21;d18s22;s23s33;s24s34;s25s35;s26s36;d23;d24;d25;d26;s41;s42;s31s37;s32s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s45;s46;s47;s48;s53;s54;/rC:6.5974,-4.5157,0;9.6269,5.4962,0;7.4663,-4.0207,0;5.7313,-4.0156,0;8.758,5.0013,0;10.4929,4.9962,0;;16.4413,-.9055,0;-.8675,.4975,0;16.4501,.0945,0;7.4693,-3.0155,0;5.7343,-3.0104,0;8.755,3.9961,0;10.49,3.991,0;.8675,.4975,0;15.5737,-1.4029,0;-.8675,1.5027,0;15.5825,.6022,0;6.6033,-2.5053,0;9.621,3.4859,0;.8675,1.5027,0;14.7062,-.8952,0;4.1177,2.3681,0;12.1066,-1.3875,0;5.6121,.4977,0;10.6121,.4829,0;3.1118,.3711,0;4.1088,-.6319,0;13.1125,.6095,0;12.1155,1.6125,0;6.6062,-1.5053,0;9.618,2.4859,0;2.3856,2.3732,0;13.8387,-1.3926,0;4.1147,1.3681,0;12.1096,-.3875,0;6.6121,.4947,0;9.6121,.4859,0;4.1118,.3681,0;12.1125,.6125,0;7.6121,.4918,0;8.6121,.4888,0;0,2.0104,0;14.7062,.11,0;3.2531,2.8707,0;12.9712,-1.8901,0;5.1147,1.3652,0;11.1096,-.3846,0;4.9852,2.8656,0;11.2391,-1.885,0;5.1096,-.3669,0;11.1147,1.3475,0;7.6151,1.4918,0;8.6151,1.4888,0;6.6092,-.5053,0;9.6151,1.4859,0;6.5959,-5.0157,0;9.6284,5.9962,0;7.8982,-4.2726,0;5.2979,-4.2649,0;8.326,5.2532,0;10.9263,5.2455,0;0,-.5,0;16.8728,-1.1581,0;-1.3001,.2469,0;16.8849,.3413,0;7.9038,-2.7681,0;5.3013,-2.7604,0;8.3205,3.7487,0;10.923,3.741,0;1.3001,.2469,0;15.5715,-1.9029,0;-1.3012,1.7514,0;15.5869,1.1022,0;3.1103,-.1289,0;3.1132,.8711,0;2.6118,.3725,0;3.6088,-.6304,0;4.6088,-.6333,0;4.1073,-1.1319,0;13.111,.1095,0;13.114,1.1095,0;13.6125,.608,0;12.6155,1.611,0;11.6155,1.6139,0;12.1169,2.1125,0;7.1062,-1.5067,0;6.1062,-1.5038,0;9.118,2.4873,0;10.118,2.4844,0;2.1369,2.807,0;2.6343,1.9395,0;13.5899,-.9589,0;14.0874,-1.8264,0;3.6147,1.3696,0;12.6096,-.389,0;6.6136,.9947,0;9.6107,-.0141,0;4.6118,.3666,0;11.6125,.6139,0;7.6107,-.0082,0;8.6107,-.0112,0;3.2546,3.3707,0;12.9697,-2.3901,0;5.366,1.7974,0;10.8583,-.8169,0;7.1828,1.743,0;8.1828,1.7401,0;
Duplicates	DB03803
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03803.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03803.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03803.sdf