CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07579 (7042)

Formula C₁₆H₂₄N₂O₁₂

MW 436.37

InChIKey HAVIIPIIAVTNFO-XBDMQGTMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 14

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -1.01

logP -0.347

PSA 188.18

MR 91.709

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -498.2345

PM7_Total_Energy_ev -6205.79358

PM7_Electronic_Energy_ev -53201.71899

PM7_Dipole_Debye 2.91845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.615

PM7_LUMO_Energy_ev 0.4

PM7_COSMO_Area_square_ang 381.17

PM7_COSMO_Volue_cubic_ang 482.38

PM7_Electron_Affinity_ev -0.4

PM7_Ionization_Energy_ev 9.615

PM7_Energy_Gap_ev 10.015

PM7_Global_Hardness_ev 5.0075

PM7_Global_Softness_ev 0.19970044932601097

PM7_Chemical_Potential_ev -4.6075

PM7_Electronigativity_ev 4.6075

PM7_Back_Donation_Energy_ev -1.251875

PM7_Electrophilicity_ev 2.1197260359460808

OPENEYE_Name 5-[2-[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxycarbonylamino]ethylcarbamoyloxy]-2-methyl-1,3-dioxane-2-carboxylic acid

SMILES C(=O)(C1(OCC(CO1)OC(=O)NCCNC(=O)OC2COC(OC2)(C(=O)O)C)C)O

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

InChI 1/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/f/h17-19,21H

InChI_3D 1S/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/t9-,10-,15+,16+

AuxInfo 1/1/N:13,14,15,16,5,6,7,8,9,10,1,2,3,4,11,12,17,18,19,27,20,28,21,22,23,24,25,26,29,30/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)/gE:(1,2)(3,4)/F:13,14,15,16,5,6,7,8,9,10,1,2,3,4,11,12,17,18,27,19,28,20,21,22,23,24,25,26,29,30/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)(25,26,27,28)(29,30)/rA:54nCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s1;s2;s11;s12;;s15;s3s15;s4s16;d1;d2;d3;d4;s5s11;s6s11;s7s12;s8s12;s1;s2;s3s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s27;s28;/rC:2.0804,1.9435,0;-10.2535,-.2548,0;-1.58,-1.821,0;-5.5179,-2.5229,0;0,1.0051,0;.8674,-.4976,0;-7.977,-.4166,0;-8.2718,-2.1265,0;;-7.6298,-1.3598,0;1.7348,1.0051,0;-9.605,-1.016,0;3.4576,.6979,0;-11.1156,-1.8995,0;-2.9048,-2.9368,0;-3.8892,-3.1123,0;-1.9203,-2.7613,0;-4.8737,-3.2877,0;3.0659,2.1133,0;-11.237,-.4359,0;-2.2242,-1.0562,0;-5.1776,-1.5826,0;.8674,1.5126,0;1.7348,0,0;-8.9663,-.2401,0;-9.2577,-1.9592,0;1.4406,2.712,0;-9.9186,.6874,0;-.5955,-1.6456,0;-6.5024,-2.6983,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;-7.4848,-.3289,0;-7.9769,.0834,0;-8.4407,-2.5971,0;-7.8381,-2.3753,0;-.4925,.0864,0;-7.1974,-1.1086,0;3.5454,1.1901,0;3.9499,.6101,0;3.3699,.2057,0;-11.368,-1.4679,0;-10.8632,-2.3311,0;-11.5472,-2.1519,0;-2.817,-3.4291,0;-2.9925,-2.4446,0;-3.8015,-3.6045,0;-3.977,-2.62,0;-1.5982,-3.1438,0;-5.0439,-3.7579,0;1.6134,3.1812,0;-10.2429,1.068,0;

Duplicates DB07579

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07579.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07579.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07579.sdf

Formula	C₁₆H₂₄N₂O₁₂
MW	436.37
InChIKey	HAVIIPIIAVTNFO-XBDMQGTMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	14
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-1.01
logP	-0.347
PSA	188.18
MR	91.709
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-498.2345
PM7_Total_Energy_ev	-6205.79358
PM7_Electronic_Energy_ev	-53201.71899
PM7_Dipole_Debye	2.91845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.615
PM7_LUMO_Energy_ev	0.4
PM7_COSMO_Area_square_ang	381.17
PM7_COSMO_Volue_cubic_ang	482.38
PM7_Electron_Affinity_ev	-0.4
PM7_Ionization_Energy_ev	9.615
PM7_Energy_Gap_ev	10.015
PM7_Global_Hardness_ev	5.0075
PM7_Global_Softness_ev	0.19970044932601097
PM7_Chemical_Potential_ev	-4.6075
PM7_Electronigativity_ev	4.6075
PM7_Back_Donation_Energy_ev	-1.251875
PM7_Electrophilicity_ev	2.1197260359460808
OPENEYE_Name	5-[2-[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxycarbonylamino]ethylcarbamoyloxy]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILES	C(=O)(C1(OCC(CO1)OC(=O)NCCNC(=O)OC2COC(OC2)(C(=O)O)C)C)O
Canonical_SMILES	O=C(O[C@@H]1CO[C@](OC1)(C)C(=O)O)NCCNC(=O)O[C@@H]1CO[C@](OC1)(C)C(=O)O
InChI	1/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/f/h17-19,21H
InChI_3D	1S/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/t9-,10-,15+,16+
AuxInfo	1/1/N:13,14,15,16,5,6,7,8,9,10,1,2,3,4,11,12,17,18,19,27,20,28,21,22,23,24,25,26,29,30/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)/gE:(1,2)(3,4)/F:13,14,15,16,5,6,7,8,9,10,1,2,3,4,11,12,17,18,27,19,28,20,21,22,23,24,25,26,29,30/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)(25,26,27,28)(29,30)/rA:54nCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s1;s2;s11;s12;;s15;s3s15;s4s16;d1;d2;d3;d4;s5s11;s6s11;s7s12;s8s12;s1;s2;s3s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s27;s28;/rC:2.0804,1.9435,0;-10.2535,-.2548,0;-1.58,-1.821,0;-5.5179,-2.5229,0;0,1.0051,0;.8674,-.4976,0;-7.977,-.4166,0;-8.2718,-2.1265,0;;-7.6298,-1.3598,0;1.7348,1.0051,0;-9.605,-1.016,0;3.4576,.6979,0;-11.1156,-1.8995,0;-2.9048,-2.9368,0;-3.8892,-3.1123,0;-1.9203,-2.7613,0;-4.8737,-3.2877,0;3.0659,2.1133,0;-11.237,-.4359,0;-2.2242,-1.0562,0;-5.1776,-1.5826,0;.8674,1.5126,0;1.7348,0,0;-8.9663,-.2401,0;-9.2577,-1.9592,0;1.4406,2.712,0;-9.9186,.6874,0;-.5955,-1.6456,0;-6.5024,-2.6983,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;-7.4848,-.3289,0;-7.9769,.0834,0;-8.4407,-2.5971,0;-7.8381,-2.3753,0;-.4925,.0864,0;-7.1974,-1.1086,0;3.5454,1.1901,0;3.9499,.6101,0;3.3699,.2057,0;-11.368,-1.4679,0;-10.8632,-2.3311,0;-11.5472,-2.1519,0;-2.817,-3.4291,0;-2.9925,-2.4446,0;-3.8015,-3.6045,0;-3.977,-2.62,0;-1.5982,-3.1438,0;-5.0439,-3.7579,0;1.6134,3.1812,0;-10.2429,1.068,0;
Duplicates	DB07579
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07579.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07579.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07579.sdf