CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15468_s0 (12485)

Formula C₄₄H₅₉N₇O₅

MW 765.99

InChIKey OSCJHTSDLYVCQC-HOKLIDNQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 118

Rotat_Bonds 25

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 9.47

logP 10.987

PSA 156.46

MR 225.77

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.32927

PM7_Total_Energy_ev -8982.29075

PM7_Electronic_Energy_ev -103246.44229

PM7_Dipole_Debye 5.60816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 810.56

PM7_COSMO_Volue_cubic_ang 999.48

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -5.1145

PM7_Electronigativity_ev 5.1145

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 3.229795067292258

OPENEYE_Name [(2~{R})-2-ethylhexyl] 4-[[4-[4-(~{tert}-butylcarbamoyl)anilino]-6-[4-[(2~{S})-2-ethylhexoxy]carbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate

SMILES c1cc(ccc1C(=O)NC(C)(C)C)Nc2nc(nc(n2)Nc3ccc(cc3)C(=O)OCC(CC)CCCC)Nc4ccc(cc4)C(=O)OCC(CC)CCCC

Canonical_SMILES CCCC[C@H](COC(=O)c1ccc(cc1)Nc1nc(Nc2ccc(cc2)C(=O)OC[C@H](CCCC)CC)nc(n1)Nc1ccc(cc1)C(=O)NC(C)(C)C)CC

InChI 1/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50)/f/h45-47,51H

InChI_3D 1S/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50)/t30-,31+

AuxInfo 1/1/N:25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,1,2,3,4,5,6,7,8,9,10,11,12,40,41,42,43,13,14,15,16,17,18,22,23,24,19,20,21,44,48,49,50,45,46,47,51,52,53,54,55,56/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)(33,34)(36,37)(39,40)(42,43)(46,47)(48,49)(53,54)(55,56)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;;s13;s14;s15;;;;;;;;s25;s26;s27;s28;s32;s33;s36;s37;;;s34s38s40;s35s39s41;s29s30s31;d19s20;s19d21;d20s21;s16s19;s17s20;s18s21;s22s44;d22;d23;d24;s23s40;s24s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s48;s49;s50;s51;/rC:-.0074,3.0129,0;-1.7424,3.0078,0;-1.7425,-3.0079,0;-.875,-4.5104,0;4.3391,-1.5154,0;5.211,-.0154,0;-.0044,2.0077,0;-1.7394,2.0026,0;-.872,-2.5053,0;-.0045,-4.0078,0;3.47,-1.0103,0;4.3419,.4897,0;-.8764,3.5078,0;-1.7396,-4.0079,0;5.2051,-1.0154,0;-.8704,1.4974,0;.0015,-3.0027,0;3.467,-.0051,0;;.8675,-1.5027,0;1.735,0,0;-.8793,4.5078,0;-2.6056,-4.5079,0;6.0697,-1.518,0;-7.8018,-8.5079,0;12.1245,-4.0359,0;-3.3377,-8.24,0;9.6714,-.2966,0;-1.7527,7.0053,0;-2.7498,6.0023,0;-.7498,6.0082,0;-6.9357,-8.0079,0;11.2599,-3.5333,0;-3.8377,-7.3739,0;9.1688,-1.1611,0;-6.0697,-7.5079,0;10.3954,-3.0308,0;-5.2037,-7.0079,0;9.5308,-2.5282,0;-3.4716,-6.0079,0;7.8017,-1.5231,0;-4.3377,-6.5079,0;8.6663,-2.0257,0;-1.7498,6.0053,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.7468,5.0053,0;-.0148,5.0104,0;-3.4716,-4.0079,0;6.0667,-2.518,0;-2.6056,-5.5079,0;6.9372,-1.0206,0;.4245,3.2648,0;-2.1758,3.2571,0;-2.1759,-2.7585,0;-.8757,-5.0104,0;4.3383,-2.0154,0;5.6451,.2327,0;.43,1.7603,0;-2.1725,1.7526,0;-.8734,-2.0053,0;.4278,-4.2591,0;3.037,-1.2603,0;4.3449,.9897,0;-7.5518,-8.9409,0;-8.0518,-8.0749,0;-8.2348,-8.7579,0;12.3757,-3.6036,0;11.8732,-4.4681,0;12.5567,-4.2871,0;-2.9046,-7.99,0;-3.7707,-8.49,0;-3.0877,-8.673,0;9.2391,-.0453,0;10.1036,-.5478,0;9.9226,.1357,0;-1.2527,7.0067,0;-1.7542,7.5053,0;-2.2527,7.0038,0;-2.7512,6.5023,0;-2.7483,5.5023,0;-3.2498,6.0008,0;-.7483,5.5082,0;-.7513,6.5082,0;-.2498,6.0097,0;-7.1857,-7.5749,0;-6.6857,-8.4409,0;11.0086,-3.9656,0;11.5112,-3.101,0;-4.2707,-7.6239,0;-3.4046,-7.1239,0;9.6011,-1.4124,0;8.7365,-.9098,0;-6.3197,-7.0749,0;-5.8197,-7.9409,0;10.1441,-3.463,0;10.6466,-2.5985,0;-5.4537,-6.5749,0;-4.9537,-7.4409,0;9.2795,-2.9605,0;9.7821,-2.0959,0;-3.7216,-5.5749,0;-3.2216,-6.4409,0;7.5504,-1.9554,0;8.053,-1.0908,0;-4.5877,-6.0749,0;8.415,-2.4579,0;-1.2998,.2462,0;1.3005,-2.7527,0;2.604,.9974,0;-2.1791,4.754,0;

Duplicates DB15468_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15468_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15468_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15468_s0.sdf

Formula	C₄₄H₅₉N₇O₅
MW	765.99
InChIKey	OSCJHTSDLYVCQC-HOKLIDNQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	118
Rotat_Bonds	25
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	9.47
logP	10.987
PSA	156.46
MR	225.77
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.32927
PM7_Total_Energy_ev	-8982.29075
PM7_Electronic_Energy_ev	-103246.44229
PM7_Dipole_Debye	5.60816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	810.56
PM7_COSMO_Volue_cubic_ang	999.48
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-5.1145
PM7_Electronigativity_ev	5.1145
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	3.229795067292258
OPENEYE_Name	[(2~{R})-2-ethylhexyl] 4-[[4-[4-(~{tert}-butylcarbamoyl)anilino]-6-[4-[(2~{S})-2-ethylhexoxy]carbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILES	c1cc(ccc1C(=O)NC(C)(C)C)Nc2nc(nc(n2)Nc3ccc(cc3)C(=O)OCC(CC)CCCC)Nc4ccc(cc4)C(=O)OCC(CC)CCCC
Canonical_SMILES	CCCC[C@H](COC(=O)c1ccc(cc1)Nc1nc(Nc2ccc(cc2)C(=O)OC[C@H](CCCC)CC)nc(n1)Nc1ccc(cc1)C(=O)NC(C)(C)C)CC
InChI	1/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50)/f/h45-47,51H
InChI_3D	1S/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50)/t30-,31+
AuxInfo	1/1/N:25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,1,2,3,4,5,6,7,8,9,10,11,12,40,41,42,43,13,14,15,16,17,18,22,23,24,19,20,21,44,48,49,50,45,46,47,51,52,53,54,55,56/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)(33,34)(36,37)(39,40)(42,43)(46,47)(48,49)(53,54)(55,56)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;;s13;s14;s15;;;;;;;;s25;s26;s27;s28;s32;s33;s36;s37;;;s34s38s40;s35s39s41;s29s30s31;d19s20;s19d21;d20s21;s16s19;s17s20;s18s21;s22s44;d22;d23;d24;s23s40;s24s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s48;s49;s50;s51;/rC:-.0074,3.0129,0;-1.7424,3.0078,0;-1.7425,-3.0079,0;-.875,-4.5104,0;4.3391,-1.5154,0;5.211,-.0154,0;-.0044,2.0077,0;-1.7394,2.0026,0;-.872,-2.5053,0;-.0045,-4.0078,0;3.47,-1.0103,0;4.3419,.4897,0;-.8764,3.5078,0;-1.7396,-4.0079,0;5.2051,-1.0154,0;-.8704,1.4974,0;.0015,-3.0027,0;3.467,-.0051,0;;.8675,-1.5027,0;1.735,0,0;-.8793,4.5078,0;-2.6056,-4.5079,0;6.0697,-1.518,0;-7.8018,-8.5079,0;12.1245,-4.0359,0;-3.3377,-8.24,0;9.6714,-.2966,0;-1.7527,7.0053,0;-2.7498,6.0023,0;-.7498,6.0082,0;-6.9357,-8.0079,0;11.2599,-3.5333,0;-3.8377,-7.3739,0;9.1688,-1.1611,0;-6.0697,-7.5079,0;10.3954,-3.0308,0;-5.2037,-7.0079,0;9.5308,-2.5282,0;-3.4716,-6.0079,0;7.8017,-1.5231,0;-4.3377,-6.5079,0;8.6663,-2.0257,0;-1.7498,6.0053,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.7468,5.0053,0;-.0148,5.0104,0;-3.4716,-4.0079,0;6.0667,-2.518,0;-2.6056,-5.5079,0;6.9372,-1.0206,0;.4245,3.2648,0;-2.1758,3.2571,0;-2.1759,-2.7585,0;-.8757,-5.0104,0;4.3383,-2.0154,0;5.6451,.2327,0;.43,1.7603,0;-2.1725,1.7526,0;-.8734,-2.0053,0;.4278,-4.2591,0;3.037,-1.2603,0;4.3449,.9897,0;-7.5518,-8.9409,0;-8.0518,-8.0749,0;-8.2348,-8.7579,0;12.3757,-3.6036,0;11.8732,-4.4681,0;12.5567,-4.2871,0;-2.9046,-7.99,0;-3.7707,-8.49,0;-3.0877,-8.673,0;9.2391,-.0453,0;10.1036,-.5478,0;9.9226,.1357,0;-1.2527,7.0067,0;-1.7542,7.5053,0;-2.2527,7.0038,0;-2.7512,6.5023,0;-2.7483,5.5023,0;-3.2498,6.0008,0;-.7483,5.5082,0;-.7513,6.5082,0;-.2498,6.0097,0;-7.1857,-7.5749,0;-6.6857,-8.4409,0;11.0086,-3.9656,0;11.5112,-3.101,0;-4.2707,-7.6239,0;-3.4046,-7.1239,0;9.6011,-1.4124,0;8.7365,-.9098,0;-6.3197,-7.0749,0;-5.8197,-7.9409,0;10.1441,-3.463,0;10.6466,-2.5985,0;-5.4537,-6.5749,0;-4.9537,-7.4409,0;9.2795,-2.9605,0;9.7821,-2.0959,0;-3.7216,-5.5749,0;-3.2216,-6.4409,0;7.5504,-1.9554,0;8.053,-1.0908,0;-4.5877,-6.0749,0;8.415,-2.4579,0;-1.2998,.2462,0;1.3005,-2.7527,0;2.604,.9974,0;-2.1791,4.754,0;
Duplicates	DB15468_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15468_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15468_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15468_s0.sdf