CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07932 (7436)

Formula C₂₂H₁₈O₇

MW 394.38

InChIKey CRLQCBACIMUGDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

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 1.29

logP 2.4322

PSA 102.29

MR 103.267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.57936

PM7_Total_Energy_ev -5009.66226

PM7_Electronic_Energy_ev -40447.41838

PM7_Dipole_Debye 1.14598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 378.81

PM7_COSMO_Volue_cubic_ang 444.63

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 3.3179363588941055

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

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

Canonical_SMILES COC(=O)C1=C(C(=O)OC)[C@H]2O[C@@H]1C(=C2c1ccc(cc1)O)c1ccc(cc1)O

InChI 1/C22H18O7/c1-27-21(25)17-18(22(26)28-2)20-16(12-5-9-14(24)10-6-12)15(19(17)29-20)11-3-7-13(23)8-4-11/h3-10,19-20,23-24H,1-2H3

InChI_3D 1S/C22H18O7/c1-27-21(25)17-18(22(26)28-2)20-16(12-5-9-14(24)10-6-12)15(19(17)29-20)11-3-7-13(23)8-4-11/h3-10,19-20,23-24H,1-2H3/t19-,20+

AuxInfo 1/0/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,17,18,26,27,23,24,28,29,25/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)/rA:47cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;;d15;s15;s16;s13s15;s14s16;;;d17;d18;s19s20;s11;s12;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;/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;-1.7572,0,0;-1.7572,1.018,0;-2.6207,-.5044,0;-2.6247,1.5154,0;-.8638,-.5038,0;-.8786,1.5322,0;-3.4791,-2.0088,0;-3.4951,3.0129,0;-3.4892,-.0088,0;-3.4892,1.0129,0;-.4473,.4988,0;4.1279,-2.3711,0;3.479,3.0129,0;-2.6156,-1.5044,0;-2.6276,2.5154,0;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;-3.2269,-2.4405,0;-3.7313,-1.577,0;-3.9108,-2.2609,0;-3.2464,3.4466,0;-3.7439,2.5791,0;-3.9289,3.2616,0;4.5603,-2.1202,0;3.4805,3.5129,0;

Duplicates DB07932

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07932.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07932.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07932.sdf

Formula	C₂₂H₁₈O₇
MW	394.38
InChIKey	CRLQCBACIMUGDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
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	1.29
logP	2.4322
PSA	102.29
MR	103.267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.57936
PM7_Total_Energy_ev	-5009.66226
PM7_Electronic_Energy_ev	-40447.41838
PM7_Dipole_Debye	1.14598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	378.81
PM7_COSMO_Volue_cubic_ang	444.63
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	3.3179363588941055
OPENEYE_Name	dimethyl (1~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILES	c1cc(ccc1C2=C(C3C(=C(C2O3)C(=O)OC)C(=O)OC)c4ccc(cc4)O)O
Canonical_SMILES	COC(=O)C1=C(C(=O)OC)[C@H]2O[C@@H]1C(=C2c1ccc(cc1)O)c1ccc(cc1)O
InChI	1/C22H18O7/c1-27-21(25)17-18(22(26)28-2)20-16(12-5-9-14(24)10-6-12)15(19(17)29-20)11-3-7-13(23)8-4-11/h3-10,19-20,23-24H,1-2H3
InChI_3D	1S/C22H18O7/c1-27-21(25)17-18(22(26)28-2)20-16(12-5-9-14(24)10-6-12)15(19(17)29-20)11-3-7-13(23)8-4-11/h3-10,19-20,23-24H,1-2H3/t19-,20+
AuxInfo	1/0/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,17,18,26,27,23,24,28,29,25/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)/rA:47cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;;d15;s15;s16;s13s15;s14s16;;;d17;d18;s19s20;s11;s12;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;/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;-1.7572,0,0;-1.7572,1.018,0;-2.6207,-.5044,0;-2.6247,1.5154,0;-.8638,-.5038,0;-.8786,1.5322,0;-3.4791,-2.0088,0;-3.4951,3.0129,0;-3.4892,-.0088,0;-3.4892,1.0129,0;-.4473,.4988,0;4.1279,-2.3711,0;3.479,3.0129,0;-2.6156,-1.5044,0;-2.6276,2.5154,0;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;-3.2269,-2.4405,0;-3.7313,-1.577,0;-3.9108,-2.2609,0;-3.2464,3.4466,0;-3.7439,2.5791,0;-3.9289,3.2616,0;4.5603,-2.1202,0;3.4805,3.5129,0;
Duplicates	DB07932
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07932.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07932.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07932.sdf