CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16112_s0_p0 (12839)

Formula C₂₅H₃₆N₂O₈

MW 492.57

InChIKey ANXXSWNMHQHOQC-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 2.5776

PSA 143.42

MR 127.369

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.2175

PM7_Total_Energy_ev -6291.45889

PM7_Electronic_Energy_ev -61128.13497

PM7_Dipole_Debye 8.88533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -0.185

PM7_COSMO_Area_square_ang 471.57

PM7_COSMO_Volue_cubic_ang 612.79

PM7_Electron_Affinity_ev 0.185

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 8.474

PM7_Global_Hardness_ev 4.237

PM7_Global_Softness_ev 0.23601604909133822

PM7_Chemical_Potential_ev -4.422

PM7_Electronigativity_ev 4.422

PM7_Back_Donation_Energy_ev -1.05925

PM7_Electrophilicity_ev 2.3075388246400754

OPENEYE_Name [(2~{S})-3-[[1,1-dimethyl-2-[[(3~{R})-tetrahydrofuran-3-carbonyl]amino]ethyl]amino]-2-(1-methylcyclopropanecarbonyl)oxy-propyl] 4,5-dihydroxy-2-methyl-benzoate

SMILES c1c(c(cc(c1O)O)C)C(=O)OCC(CNC(C)(C)CNC(=O)C2CCOC2)OC(=O)C3(CC3)C

Canonical_SMILES O=C([C@H]1COCC1)NCC(NC[C@H](OC(=O)C1(C)CC1)COC(=O)c1cc(O)c(cc1C)O)(C)C

InChI 1/C25H36N2O8/c1-15-9-19(28)20(29)10-18(15)22(31)34-13-17(35-23(32)25(4)6-7-25)11-27-24(2,3)14-26-21(30)16-5-8-33-12-16/h9-10,16-17,27-29H,5-8,11-14H2,1-4H3,(H,26,30)/f/h26H

InChI_3D 1S/C25H36N2O8/c1-15-9-19(28)20(29)10-18(15)22(31)34-13-17(35-23(32)25(4)6-7-25)11-27-24(2,3)14-26-21(30)16-5-8-33-12-16/h9-10,16-17,27-29H,5-8,11-14H2,1-4H3,(H,26,30)/t16-,17+/m1/s1

AuxInfo 1/1/N:17,19,20,18,12,10,11,13,2,1,21,14,23,22,4,15,24,3,6,5,8,7,9,25,16,26,27,33,32,29,28,30,31,34,35/E:(2,3)(6,7)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;s10;;s12;;s8s12s14;s9s10s11;s4;s16;;;;;;s21s23;s19s20s22;s8s22;s21s25;d7;d8;d9;s13s14;s5;s6;s7s23;s9s24;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s32;s33;/rC:7.6843,-6.1709,0;9.5932,-5.5572,0;7.8966,-5.1936,0;8.8473,-4.8834,0;8.4302,-6.8447,0;9.3885,-6.5413,0;7.1546,-4.5233,0;1.9793,-.2095,0;4.2318,-2.7374,0;4.1764,-4.2704,0;3.186,-4.4084,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.5614,-3.4795,0;9.0554,-3.9053,0;2.7139,-2.9488,0;4.8147,1.0914,0;5.5831,-.0959,0;5.1378,-1.5345,0;3.6274,.3231,0;6.622,-2.8752,0;5.8799,-2.2049,0;4.6053,.1136,0;2.6496,.5326,0;4.3958,-.8642,0;6.203,-4.8308,0;2.2868,-1.161,0;3.9243,-1.7859,0;.5008,1.5426,0;8.2179,-7.8219,0;10.1305,-7.2116,0;7.364,-3.5455,0;5.2096,-2.9469,0;7.2083,-6.3239,0;10.0686,-5.4021,0;4.3302,-4.7462,0;4.6184,-4.0366,0;2.697,-4.3042,0;3.1681,-4.9081,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;9.5444,-4.0093,0;8.5663,-3.8012,0;9.1594,-3.4162,0;2.9792,-2.525,0;2.4485,-3.3726,0;2.2901,-2.6835,0;4.3258,1.1962,0;5.3037,.9867,0;4.9195,1.5803,0;5.6878,.393,0;5.4783,-.5848,0;6.072,-.2006,0;4.8027,-1.9056,0;5.473,-1.1635,0;3.7322,.812,0;3.5227,-.1658,0;6.2868,-3.2462,0;6.9571,-2.5041,0;6.2151,-1.8338,0;2.4959,1.0084,0;3.92,-1.0179,0;7.7416,-7.9742,0;10.0258,-7.7005,0;

Duplicates DB16112_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16112_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16112_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16112_s0_p0.sdf

Formula	C₂₅H₃₆N₂O₈
MW	492.57
InChIKey	ANXXSWNMHQHOQC-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	2.5776
PSA	143.42
MR	127.369
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.2175
PM7_Total_Energy_ev	-6291.45889
PM7_Electronic_Energy_ev	-61128.13497
PM7_Dipole_Debye	8.88533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-0.185
PM7_COSMO_Area_square_ang	471.57
PM7_COSMO_Volue_cubic_ang	612.79
PM7_Electron_Affinity_ev	0.185
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	8.474
PM7_Global_Hardness_ev	4.237
PM7_Global_Softness_ev	0.23601604909133822
PM7_Chemical_Potential_ev	-4.422
PM7_Electronigativity_ev	4.422
PM7_Back_Donation_Energy_ev	-1.05925
PM7_Electrophilicity_ev	2.3075388246400754
OPENEYE_Name	[(2~{S})-3-[[1,1-dimethyl-2-[[(3~{R})-tetrahydrofuran-3-carbonyl]amino]ethyl]amino]-2-(1-methylcyclopropanecarbonyl)oxy-propyl] 4,5-dihydroxy-2-methyl-benzoate
SMILES	c1c(c(cc(c1O)O)C)C(=O)OCC(CNC(C)(C)CNC(=O)C2CCOC2)OC(=O)C3(CC3)C
Canonical_SMILES	O=C([C@H]1COCC1)NCC(NC[C@H](OC(=O)C1(C)CC1)COC(=O)c1cc(O)c(cc1C)O)(C)C
InChI	1/C25H36N2O8/c1-15-9-19(28)20(29)10-18(15)22(31)34-13-17(35-23(32)25(4)6-7-25)11-27-24(2,3)14-26-21(30)16-5-8-33-12-16/h9-10,16-17,27-29H,5-8,11-14H2,1-4H3,(H,26,30)/f/h26H
InChI_3D	1S/C25H36N2O8/c1-15-9-19(28)20(29)10-18(15)22(31)34-13-17(35-23(32)25(4)6-7-25)11-27-24(2,3)14-26-21(30)16-5-8-33-12-16/h9-10,16-17,27-29H,5-8,11-14H2,1-4H3,(H,26,30)/t16-,17+/m1/s1
AuxInfo	1/1/N:17,19,20,18,12,10,11,13,2,1,21,14,23,22,4,15,24,3,6,5,8,7,9,25,16,26,27,33,32,29,28,30,31,34,35/E:(2,3)(6,7)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;s10;;s12;;s8s12s14;s9s10s11;s4;s16;;;;;;s21s23;s19s20s22;s8s22;s21s25;d7;d8;d9;s13s14;s5;s6;s7s23;s9s24;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s32;s33;/rC:7.6843,-6.1709,0;9.5932,-5.5572,0;7.8966,-5.1936,0;8.8473,-4.8834,0;8.4302,-6.8447,0;9.3885,-6.5413,0;7.1546,-4.5233,0;1.9793,-.2095,0;4.2318,-2.7374,0;4.1764,-4.2704,0;3.186,-4.4084,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.5614,-3.4795,0;9.0554,-3.9053,0;2.7139,-2.9488,0;4.8147,1.0914,0;5.5831,-.0959,0;5.1378,-1.5345,0;3.6274,.3231,0;6.622,-2.8752,0;5.8799,-2.2049,0;4.6053,.1136,0;2.6496,.5326,0;4.3958,-.8642,0;6.203,-4.8308,0;2.2868,-1.161,0;3.9243,-1.7859,0;.5008,1.5426,0;8.2179,-7.8219,0;10.1305,-7.2116,0;7.364,-3.5455,0;5.2096,-2.9469,0;7.2083,-6.3239,0;10.0686,-5.4021,0;4.3302,-4.7462,0;4.6184,-4.0366,0;2.697,-4.3042,0;3.1681,-4.9081,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;9.5444,-4.0093,0;8.5663,-3.8012,0;9.1594,-3.4162,0;2.9792,-2.525,0;2.4485,-3.3726,0;2.2901,-2.6835,0;4.3258,1.1962,0;5.3037,.9867,0;4.9195,1.5803,0;5.6878,.393,0;5.4783,-.5848,0;6.072,-.2006,0;4.8027,-1.9056,0;5.473,-1.1635,0;3.7322,.812,0;3.5227,-.1658,0;6.2868,-3.2462,0;6.9571,-2.5041,0;6.2151,-1.8338,0;2.4959,1.0084,0;3.92,-1.0179,0;7.7416,-7.9742,0;10.0258,-7.7005,0;
Duplicates	DB16112_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16112_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16112_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16112_s0_p0.sdf