CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04098_p0 (4394)

Formula C₂₈H₂₆N₂O₁₀

MW 550.52

InChIKey XYUFCXJZFZPEJD-IBRSVXLMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 69

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 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.05

logP 2.8653

PSA 202.72

MR 143.802

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.43949

PM7_Total_Energy_ev -7115.25391

PM7_Electronic_Energy_ev -67285.63547

PM7_Dipole_Debye 4.08273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -1.411

PM7_COSMO_Area_square_ang 506.47

PM7_COSMO_Volue_cubic_ang 618.36

PM7_Electron_Affinity_ev 1.411

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -5.377

PM7_Electronigativity_ev 5.377

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 3.6449986132123047

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

SMILES c1cc(c(c(c1)O)C(=O)c2c(cc(cc2O)C(=O)OC3CCCNCC3NC(=O)c4ccc(cc4)O)O)C(=O)O

Canonical_SMILES Oc1ccc(cc1)C(=O)N[C@H]1CNCCC[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/h30,37H

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)/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:1,23,2,5,24,3,4,6,7,25,8,9,26,10,12,15,11,27,16,17,18,28,13,14,19,20,21,22,29,30,35,36,37,38,31,32,39,33,34,40/E:(6,7)(8,9)(11,12)(20,21)(33,34)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/rC:7.1646,-7.6331,0;7.9915,-7.0707,0;4.2931,3.9342,0;5.0326,2.3647,0;6.2607,-7.1934,0;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;7.9236,-6.073,0;3.5332,-2.2264,0;7.0197,-5.6332,0;5.3297,-3.117,0;6.0315,3.7943,0;6.1837,-6.1912,0;5.2645,-2.1139,0;4.497,-3.6799,0;6.9011,-3.8872,0;3.3082,2.5112,0;8.7529,-5.5141,0;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;7.7312,-3.3297,0;2.4868,3.0815,0;9.6515,-5.9529,0;1.8046,-2.3362,0;6.9361,4.2205,0;5.2844,-5.7537,0;6.0955,-1.5576,0;4.5618,-4.6778,0;8.6836,-4.5165,0;2.5738,-.7843,0;7.2007,-8.1318,0;8.4411,-7.2894,0;3.882,4.2188,0;4.9903,1.8665,0;5.8473,-7.4746,0;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;.5277,2.694,0;3.6357,1.2295,0;6.9777,4.7188,0;4.8702,-6.0337,0;6.5441,-1.7783,0;4.1459,-4.9553,0;9.0983,-4.2371,0;

Duplicates DB04098_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04098_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04098_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04098_p0.sdf

Formula	C₂₈H₂₆N₂O₁₀
MW	550.52
InChIKey	XYUFCXJZFZPEJD-IBRSVXLMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	69
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	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.05
logP	2.8653
PSA	202.72
MR	143.802
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.43949
PM7_Total_Energy_ev	-7115.25391
PM7_Electronic_Energy_ev	-67285.63547
PM7_Dipole_Debye	4.08273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-1.411
PM7_COSMO_Area_square_ang	506.47
PM7_COSMO_Volue_cubic_ang	618.36
PM7_Electron_Affinity_ev	1.411
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-5.377
PM7_Electronigativity_ev	5.377
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	3.6449986132123047
OPENEYE_Name	2-[2,6-dihydroxy-4-[(3~{S},4~{R})-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonyl-benzoyl]-3-hydroxy-benzoic acid
SMILES	c1cc(c(c(c1)O)C(=O)c2c(cc(cc2O)C(=O)OC3CCCNCC3NC(=O)c4ccc(cc4)O)O)C(=O)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)N[C@H]1CNCCC[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/h30,37H
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)/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:1,23,2,5,24,3,4,6,7,25,8,9,26,10,12,15,11,27,16,17,18,28,13,14,19,20,21,22,29,30,35,36,37,38,31,32,39,33,34,40/E:(6,7)(8,9)(11,12)(20,21)(33,34)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/rC:7.1646,-7.6331,0;7.9915,-7.0707,0;4.2931,3.9342,0;5.0326,2.3647,0;6.2607,-7.1934,0;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;7.9236,-6.073,0;3.5332,-2.2264,0;7.0197,-5.6332,0;5.3297,-3.117,0;6.0315,3.7943,0;6.1837,-6.1912,0;5.2645,-2.1139,0;4.497,-3.6799,0;6.9011,-3.8872,0;3.3082,2.5112,0;8.7529,-5.5141,0;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;7.7312,-3.3297,0;2.4868,3.0815,0;9.6515,-5.9529,0;1.8046,-2.3362,0;6.9361,4.2205,0;5.2844,-5.7537,0;6.0955,-1.5576,0;4.5618,-4.6778,0;8.6836,-4.5165,0;2.5738,-.7843,0;7.2007,-8.1318,0;8.4411,-7.2894,0;3.882,4.2188,0;4.9903,1.8665,0;5.8473,-7.4746,0;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;.5277,2.694,0;3.6357,1.2295,0;6.9777,4.7188,0;4.8702,-6.0337,0;6.5441,-1.7783,0;4.1459,-4.9553,0;9.0983,-4.2371,0;
Duplicates	DB04098_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04098_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04098_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04098_p0.sdf