CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08320 (7905)

Formula C₂₄H₂₄O₇

MW 424.45

InChIKey NHKDFDHHMHBFLG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 3.1482

PSA 102.29

MR 113.355

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.34208

PM7_Total_Energy_ev -5337.90725

PM7_Electronic_Energy_ev -47529.92727

PM7_Dipole_Debye 4.13497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.439

PM7_COSMO_Area_square_ang 400.53

PM7_COSMO_Volue_cubic_ang 497.76

PM7_Electron_Affinity_ev 0.439

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -4.5375

PM7_Electronigativity_ev 4.5375

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 2.5117611626204708

OPENEYE_Name diethyl (1~{R},2~{S},3~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

SMILES c1cc(ccc1C2=C(C3C(C(C2O3)C(=O)OCC)C(=O)OCC)c4ccc(cc4)O)O

Canonical_SMILES CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@H]2O[C@@H]1C(=C2c1ccc(cc1)O)c1ccc(cc1)O

InChI 1/C24H24O7/c1-3-29-23(27)19-20(24(28)30-4-2)22-18(14-7-11-16(26)12-8-14)17(21(19)31-22)13-5-9-15(25)10-6-13/h5-12,19-22,25-26H,3-4H2,1-2H3

InChI_3D 1S/C24H24O7/c1-3-29-23(27)19-20(24(28)30-4-2)22-18(14-7-11-16(26)12-8-14)17(21(19)31-22)13-5-9-15(25)10-6-13/h5-12,19-22,25-26H,3-4H2,1-2H3/t19-,20+,21-,22+

AuxInfo 1/0/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20,17,18,15,16,28,29,25,26,30,31,27/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;;;s13;s14;s15s17;s16s18s19;;;s21;s22;d15;d16;s17s18;s11;s12;s15s23;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;s29;/rC:2.381,-.3672,0;1.5168,-1.8717,0;.8675,2.5155,0;1.7306,1.0104,0;3.2526,-.8679,0;2.3884,-2.3724,0;1.7396,3.0155,0;2.6026,1.5104,0;1.5175,-.8717,0;.8675,1.5154,0;3.2607,-1.873,0;2.6115,2.5155,0;;0,1.018,0;-2.3446,-1.6485,0;-2.7417,.8424,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,0,0;-1.7572,1.018,0;-2.368,-4.2941,0;-2.7056,3.4879,0;-2.0323,-3.3521,0;-3.0458,2.5476,0;-3.3282,-1.8288,0;-3.0818,-.098,0;-.4473,.4988,0;4.1279,-2.3711,0;3.479,3.0129,0;-1.6967,-2.4102,0;-3.386,1.6072,0;2.3791,.1328,0;1.0839,-2.122,0;.4349,2.7661,0;1.7284,.5104,0;3.6843,-.6157,0;2.388,-2.8724,0;1.7396,3.5155,0;3.0341,1.2578,0;-.8602,-1.0038,0;-.8786,2.0322,0;-2.2499,.0852,0;-1.9301,1.4872,0;-1.897,-4.4619,0;-2.839,-4.1263,0;-2.5358,-4.7651,0;-3.1758,3.658,0;-2.2354,3.3178,0;-2.5355,3.9581,0;-1.5613,-3.52,0;-2.5033,-3.1843,0;-2.5756,2.3775,0;-3.516,2.7176,0;4.5603,-2.1202,0;3.4805,3.5129,0;

Duplicates DB08320

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08320.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08320.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08320.sdf

Formula	C₂₄H₂₄O₇
MW	424.45
InChIKey	NHKDFDHHMHBFLG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	3.1482
PSA	102.29
MR	113.355
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.34208
PM7_Total_Energy_ev	-5337.90725
PM7_Electronic_Energy_ev	-47529.92727
PM7_Dipole_Debye	4.13497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.439
PM7_COSMO_Area_square_ang	400.53
PM7_COSMO_Volue_cubic_ang	497.76
PM7_Electron_Affinity_ev	0.439
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-4.5375
PM7_Electronigativity_ev	4.5375
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	2.5117611626204708
OPENEYE_Name	diethyl (1~{R},2~{S},3~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILES	c1cc(ccc1C2=C(C3C(C(C2O3)C(=O)OCC)C(=O)OCC)c4ccc(cc4)O)O
Canonical_SMILES	CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@H]2O[C@@H]1C(=C2c1ccc(cc1)O)c1ccc(cc1)O
InChI	1/C24H24O7/c1-3-29-23(27)19-20(24(28)30-4-2)22-18(14-7-11-16(26)12-8-14)17(21(19)31-22)13-5-9-15(25)10-6-13/h5-12,19-22,25-26H,3-4H2,1-2H3
InChI_3D	1S/C24H24O7/c1-3-29-23(27)19-20(24(28)30-4-2)22-18(14-7-11-16(26)12-8-14)17(21(19)31-22)13-5-9-15(25)10-6-13/h5-12,19-22,25-26H,3-4H2,1-2H3/t19-,20+,21-,22+
AuxInfo	1/0/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20,17,18,15,16,28,29,25,26,30,31,27/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;;;s13;s14;s15s17;s16s18s19;;;s21;s22;d15;d16;s17s18;s11;s12;s15s23;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;s29;/rC:2.381,-.3672,0;1.5168,-1.8717,0;.8675,2.5155,0;1.7306,1.0104,0;3.2526,-.8679,0;2.3884,-2.3724,0;1.7396,3.0155,0;2.6026,1.5104,0;1.5175,-.8717,0;.8675,1.5154,0;3.2607,-1.873,0;2.6115,2.5155,0;;0,1.018,0;-2.3446,-1.6485,0;-2.7417,.8424,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,0,0;-1.7572,1.018,0;-2.368,-4.2941,0;-2.7056,3.4879,0;-2.0323,-3.3521,0;-3.0458,2.5476,0;-3.3282,-1.8288,0;-3.0818,-.098,0;-.4473,.4988,0;4.1279,-2.3711,0;3.479,3.0129,0;-1.6967,-2.4102,0;-3.386,1.6072,0;2.3791,.1328,0;1.0839,-2.122,0;.4349,2.7661,0;1.7284,.5104,0;3.6843,-.6157,0;2.388,-2.8724,0;1.7396,3.5155,0;3.0341,1.2578,0;-.8602,-1.0038,0;-.8786,2.0322,0;-2.2499,.0852,0;-1.9301,1.4872,0;-1.897,-4.4619,0;-2.839,-4.1263,0;-2.5358,-4.7651,0;-3.1758,3.658,0;-2.2354,3.3178,0;-2.5355,3.9581,0;-1.5613,-3.52,0;-2.5033,-3.1843,0;-2.5756,2.3775,0;-3.516,2.7176,0;4.5603,-2.1202,0;3.4805,3.5129,0;
Duplicates	DB08320
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08320.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08320.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08320.sdf