CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04098_p7 (4395)

Formula C₂₈H₂₆N₂O₁₀

MW 550.52

InChIKey XYUFCXJZFZPEJD-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.76

logP 3.0795

PSA 207.3

MR 144.765

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.68961

PM7_Total_Energy_ev -7114.04769

PM7_Electronic_Energy_ev -73848.78016

PM7_Dipole_Debye 15.86862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 428.16

PM7_COSMO_Volue_cubic_ang 611.7

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 2.909440969605627

OPENEYE_Name 2-[2,6-dihydroxy-4-[(3~{S},4~{R})-3-[(4-hydroxybenzoyl)amino]azepan-1-ium-4-yl]oxycarbonyl-benzoyl]-3-hydroxy-benzoate

SMILES c1cc(c(c(c1)O)C(=O)c2c(cc(cc2O)C(=O)OC3CCC[NH2+]CC3NC(=O)c4ccc(cc4)O)O)C(=O)[O-]

Canonical_SMILES Oc1ccc(cc1)C(=O)N[C@H]1C[NH2+]CCC[C@H]1OC(=O)c1cc(O)c(c(c1)O)C(=O)c1c(O)cccc1C(=O)O

InChI 1/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/f/h29-30H

InChI_3D 1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/p+1/t18-,22+/m0/s1

AuxInfo 1/1/N:1,23,2,5,24,3,4,6,7,25,8,9,26,10,12,15,11,27,16,17,18,28,13,14,19,20,21,22,29,30,35,36,37,38,31,32,33,39,34,40/E:(6,7)(8,9)(11,12)(20,21)(33,34)(37,38)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s3d4;s2;d8s9;d11;;s6d7;d5s13;s8d14;d9s14;s13s14;s10;s11;s12;;s23;s23;;s26;s24s27;s25s26;s20s27;d19;d20;d21;d22;s15;s16;s17;s18;s21;s22s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s35;s36;s37;s38;s29;/rC:9.3908,-2.2042,0;8.4902,-1.7694,0;4.2931,3.9342,0;5.0326,2.3647,0;9.4619,-3.2069,0;5.2025,4.3626,0;5.9419,2.7931,0;4.3666,-1.6737,0;3.5984,-3.2295,0;4.2128,2.9374,0;7.6601,-2.327,0;3.5332,-2.2264,0;7.7312,-3.3297,0;5.3297,-3.117,0;6.0315,3.7943,0;8.6325,-3.7747,0;5.2645,-2.1139,0;4.497,-3.6799,0;6.9011,-3.8872,0;3.3082,2.5112,0;6.7615,-1.8882,0;2.6372,-1.7823,0;-.6197,.7929,0;;-.3849,1.7722,0;1.4246,1.748,0;1.6419,.7688,0;1.0058,-.0072,0;.5218,2.194,0;3.225,1.5147,0;6.9689,-4.8849,0;2.4868,3.0815,0;6.6922,-.8906,0;1.8046,-2.3362,0;6.9361,4.2205,0;8.7032,-4.7722,0;6.0955,-1.5576,0;4.5618,-4.6778,0;5.9322,-2.447,0;2.5738,-.7843,0;9.8046,-1.9236,0;8.4549,-1.2706,0;3.882,4.2188,0;4.9903,1.8665,0;9.9121,-3.4243,0;5.2426,4.861,0;6.3518,2.5068,0;4.3341,-1.1748,0;3.1817,-3.5058,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;1.9493,.3745,0;.89,-.4936,0;.2149,2.5887,0;3.6357,1.2295,0;6.9777,4.7188,0;9.1528,-4.991,0;6.5441,-1.7783,0;4.1459,-4.9553,0;.8379,2.5814,0;

Duplicates DB04098_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04098_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04098_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04098_p7.sdf

Formula	C₂₈H₂₆N₂O₁₀
MW	550.52
InChIKey	XYUFCXJZFZPEJD-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.76
logP	3.0795
PSA	207.3
MR	144.765
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.68961
PM7_Total_Energy_ev	-7114.04769
PM7_Electronic_Energy_ev	-73848.78016
PM7_Dipole_Debye	15.86862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	428.16
PM7_COSMO_Volue_cubic_ang	611.7
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	2.909440969605627
OPENEYE_Name	2-[2,6-dihydroxy-4-[(3~{S},4~{R})-3-[(4-hydroxybenzoyl)amino]azepan-1-ium-4-yl]oxycarbonyl-benzoyl]-3-hydroxy-benzoate
SMILES	c1cc(c(c(c1)O)C(=O)c2c(cc(cc2O)C(=O)OC3CCC[NH2+]CC3NC(=O)c4ccc(cc4)O)O)C(=O)[O-]
Canonical_SMILES	Oc1ccc(cc1)C(=O)N[C@H]1C[NH2+]CCC[C@H]1OC(=O)c1cc(O)c(c(c1)O)C(=O)c1c(O)cccc1C(=O)O
InChI	1/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/f/h29-30H
InChI_3D	1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/p+1/t18-,22+/m0/s1
AuxInfo	1/1/N:1,23,2,5,24,3,4,6,7,25,8,9,26,10,12,15,11,27,16,17,18,28,13,14,19,20,21,22,29,30,35,36,37,38,31,32,33,39,34,40/E:(6,7)(8,9)(11,12)(20,21)(33,34)(37,38)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s3d4;s2;d8s9;d11;;s6d7;d5s13;s8d14;d9s14;s13s14;s10;s11;s12;;s23;s23;;s26;s24s27;s25s26;s20s27;d19;d20;d21;d22;s15;s16;s17;s18;s21;s22s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s35;s36;s37;s38;s29;/rC:9.3908,-2.2042,0;8.4902,-1.7694,0;4.2931,3.9342,0;5.0326,2.3647,0;9.4619,-3.2069,0;5.2025,4.3626,0;5.9419,2.7931,0;4.3666,-1.6737,0;3.5984,-3.2295,0;4.2128,2.9374,0;7.6601,-2.327,0;3.5332,-2.2264,0;7.7312,-3.3297,0;5.3297,-3.117,0;6.0315,3.7943,0;8.6325,-3.7747,0;5.2645,-2.1139,0;4.497,-3.6799,0;6.9011,-3.8872,0;3.3082,2.5112,0;6.7615,-1.8882,0;2.6372,-1.7823,0;-.6197,.7929,0;;-.3849,1.7722,0;1.4246,1.748,0;1.6419,.7688,0;1.0058,-.0072,0;.5218,2.194,0;3.225,1.5147,0;6.9689,-4.8849,0;2.4868,3.0815,0;6.6922,-.8906,0;1.8046,-2.3362,0;6.9361,4.2205,0;8.7032,-4.7722,0;6.0955,-1.5576,0;4.5618,-4.6778,0;5.9322,-2.447,0;2.5738,-.7843,0;9.8046,-1.9236,0;8.4549,-1.2706,0;3.882,4.2188,0;4.9903,1.8665,0;9.9121,-3.4243,0;5.2426,4.861,0;6.3518,2.5068,0;4.3341,-1.1748,0;3.1817,-3.5058,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;1.9493,.3745,0;.89,-.4936,0;.2149,2.5887,0;3.6357,1.2295,0;6.9777,4.7188,0;9.1528,-4.991,0;6.5441,-1.7783,0;4.1459,-4.9553,0;.8379,2.5814,0;
Duplicates	DB04098_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04098_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04098_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04098_p7.sdf