CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07580 (7043)

Formula C₁₈H₂₆N₂O₁₂

MW 462.41

InChIKey GNQQJZKGGHOMBD-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 14

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -1.15

logP -0.8146

PSA 170.6

MR 107.228

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -484.99588

PM7_Total_Energy_ev -6478.19922

PM7_Electronic_Energy_ev -53570.41974

PM7_Dipole_Debye 1.02859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev 0.367

PM7_COSMO_Area_square_ang 427.51

PM7_COSMO_Volue_cubic_ang 508.3

PM7_Electron_Affinity_ev -0.367

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 9.577

PM7_Global_Hardness_ev 4.7885

PM7_Global_Softness_ev 0.20883366398663464

PM7_Chemical_Potential_ev -4.4215

PM7_Electronigativity_ev 4.4215

PM7_Back_Donation_Energy_ev -1.197125

PM7_Electrophilicity_ev 2.0413137986843477

OPENEYE_Name 5-[4-[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxycarbonyl]piperazine-1-carbonyl]oxy-2-methyl-1,3-dioxane-2-carboxylic acid

SMILES C(=O)(C1(OCC(CO1)OC(=O)N2CCN(CC2)C(=O)OC3COC(OC3)(C(=O)O)C)C)O

Canonical_SMILES O=C(N1CCN(CC1)C(=O)O[C@@H]1CO[C@](OC1)(C)C(=O)O)O[C@@H]1CO[C@](OC1)(C)C(=O)O

InChI 1/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)/f/h21,23H

InChI_3D 1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,17+,18+

AuxInfo 1/1/N:17,18,5,7,6,8,9,10,11,12,13,14,1,2,3,4,15,16,19,20,21,29,22,30,23,24,25,26,27,28,31,32/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)/gE:(1,2)/F:17,18,5,7,6,8,9,10,11,12,13,14,1,2,3,4,15,16,19,20,29,21,30,22,23,24,25,26,27,28,31,32/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)(27,28,29,30)(31,32)/rA:58nCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;;;;s9s10;s11s12;s1;s2;s15;s16;s3s5s7;s4s6s8;d1;d2;d3;d4;s9s15;s10s15;s11s16;s12s16;s1;s2;s3s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s29;s30;/rC:3.0284,-6.283,0;-1.2936,7.298,0;.8674,-1.4976,0;.8674,2.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;1.3914,-4.6927,0;2.7184,-3.5749,0;.3434,5.7077,0;-.9836,4.5899,0;1.7334,-3.7476,0;.0014,4.7626,0;3.0227,-5.283,0;-1.2879,6.298,0;4.7472,-5.5804,0;-3.0124,6.5954,0;.8674,-.4976,0;.8674,1.5126,0;3.8972,-6.7781,0;-2.1624,7.7931,0;.0014,-1.9976,0;1.7334,3.0126,0;2.0343,-5.4651,0;3.3647,-4.3379,0;-.2995,6.4801,0;-1.6299,5.3529,0;2.1652,-6.788,0;-.4304,7.803,0;1.7334,-1.9976,0;.0014,3.0126,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;.9584,-4.4427,0;1.0692,-5.0751,0;3.1507,-3.3237,0;2.5469,-3.1052,0;.7764,5.4577,0;.6656,6.0901,0;-1.4159,4.3387,0;-.8121,4.1202,0;1.2409,-3.6612,0;.4939,4.6762,0;4.6623,-6.0732,0;4.8322,-5.0877,0;5.2399,-5.6654,0;-2.9275,7.0882,0;-3.0974,6.1027,0;-3.5051,6.6804,0;2.1681,-7.2879,0;-.4333,8.3029,0;

Duplicates DB07580

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07580.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07580.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07580.sdf

Formula	C₁₈H₂₆N₂O₁₂
MW	462.41
InChIKey	GNQQJZKGGHOMBD-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	14
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-1.15
logP	-0.8146
PSA	170.6
MR	107.228
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-484.99588
PM7_Total_Energy_ev	-6478.19922
PM7_Electronic_Energy_ev	-53570.41974
PM7_Dipole_Debye	1.02859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	0.367
PM7_COSMO_Area_square_ang	427.51
PM7_COSMO_Volue_cubic_ang	508.3
PM7_Electron_Affinity_ev	-0.367
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	9.577
PM7_Global_Hardness_ev	4.7885
PM7_Global_Softness_ev	0.20883366398663464
PM7_Chemical_Potential_ev	-4.4215
PM7_Electronigativity_ev	4.4215
PM7_Back_Donation_Energy_ev	-1.197125
PM7_Electrophilicity_ev	2.0413137986843477
OPENEYE_Name	5-[4-[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxycarbonyl]piperazine-1-carbonyl]oxy-2-methyl-1,3-dioxane-2-carboxylic acid
SMILES	C(=O)(C1(OCC(CO1)OC(=O)N2CCN(CC2)C(=O)OC3COC(OC3)(C(=O)O)C)C)O
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)O[C@@H]1CO[C@](OC1)(C)C(=O)O)O[C@@H]1CO[C@](OC1)(C)C(=O)O
InChI	1/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,17+,18+
AuxInfo	1/1/N:17,18,5,7,6,8,9,10,11,12,13,14,1,2,3,4,15,16,19,20,21,29,22,30,23,24,25,26,27,28,31,32/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)/gE:(1,2)/F:17,18,5,7,6,8,9,10,11,12,13,14,1,2,3,4,15,16,19,20,29,21,30,22,23,24,25,26,27,28,31,32/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)(27,28,29,30)(31,32)/rA:58nCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;;;;s9s10;s11s12;s1;s2;s15;s16;s3s5s7;s4s6s8;d1;d2;d3;d4;s9s15;s10s15;s11s16;s12s16;s1;s2;s3s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s29;s30;/rC:3.0284,-6.283,0;-1.2936,7.298,0;.8674,-1.4976,0;.8674,2.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;1.3914,-4.6927,0;2.7184,-3.5749,0;.3434,5.7077,0;-.9836,4.5899,0;1.7334,-3.7476,0;.0014,4.7626,0;3.0227,-5.283,0;-1.2879,6.298,0;4.7472,-5.5804,0;-3.0124,6.5954,0;.8674,-.4976,0;.8674,1.5126,0;3.8972,-6.7781,0;-2.1624,7.7931,0;.0014,-1.9976,0;1.7334,3.0126,0;2.0343,-5.4651,0;3.3647,-4.3379,0;-.2995,6.4801,0;-1.6299,5.3529,0;2.1652,-6.788,0;-.4304,7.803,0;1.7334,-1.9976,0;.0014,3.0126,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;.9584,-4.4427,0;1.0692,-5.0751,0;3.1507,-3.3237,0;2.5469,-3.1052,0;.7764,5.4577,0;.6656,6.0901,0;-1.4159,4.3387,0;-.8121,4.1202,0;1.2409,-3.6612,0;.4939,4.6762,0;4.6623,-6.0732,0;4.8322,-5.0877,0;5.2399,-5.6654,0;-2.9275,7.0882,0;-3.0974,6.1027,0;-3.5051,6.6804,0;2.1681,-7.2879,0;-.4333,8.3029,0;
Duplicates	DB07580
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07580.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07580.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07580.sdf