CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15048 (12205)

Formula C₂₃H₂₈O₇

MW 416.47

InChIKey XFJAMQQAAMJFGB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 1.1259

PSA 108.61

MR 109.157

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.04815

PM7_Total_Energy_ev -5269.80177

PM7_Electronic_Energy_ev -45057.58423

PM7_Dipole_Debye 2.63512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev 0.14

PM7_COSMO_Area_square_ang 420.14

PM7_COSMO_Volue_cubic_ang 495.28

PM7_Electron_Affinity_ev -0.14

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 8.806

PM7_Global_Hardness_ev 4.403

PM7_Global_Softness_ev 0.2271178741766977

PM7_Chemical_Potential_ev -4.263

PM7_Electronigativity_ev 4.263

PM7_Back_Donation_Energy_ev -1.10075

PM7_Electrophilicity_ev 2.0637257551669315

OPENEYE_Name (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethyl-phenyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C2C(C(C(C(O2)CO)O)O)O)Cc3ccc4c(c3)OCCO4)CC

Canonical_SMILES OC[C@H]1O[C@@H](c2ccc(c(c2)Cc2ccc3c(c2)OCCO3)CC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H28O7/c1-2-14-4-5-15(23-22(27)21(26)20(25)19(12-24)30-23)11-16(14)9-13-3-6-17-18(10-13)29-8-7-28-17/h3-6,10-11,19-27H,2,7-9,12H2,1H3

InChI_3D 1S/C23H28O7/c1-2-14-4-5-15(23-22(27)21(26)20(25)19(12-24)30-23)11-16(14)9-13-3-6-17-18(10-13)29-8-7-28-17/h3-6,10-11,19-27H,2,7-9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1

AuxInfo 1/0/N:20,22,3,2,1,4,13,14,21,6,5,23,8,9,7,10,11,12,19,18,17,16,15,30,29,28,27,24,25,26/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s3d6;s2;s5d9;s4;s6d11;;s13;s7;s15;s16;s17;s18;;s8s10;s9s20;s19;s11s13;s12s14;s15s19;s16;s17;s18;s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;s29;s30;/rC:-3.4703,-3.0158,0;-3.4746,-2.0158,0;;.8679,.5078,0;-1.7351,-3.0133,0;.8679,-1.5035,0;-2.6049,-3.5171,0;0,-1.0057,0;-2.6048,-1.512,0;-1.7306,-2.0082,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-2.605,-5.2671,0;-2.9525,-6.2103,0;-2.3105,-6.9771,0;-1.3245,-6.8102,0;-.977,-5.867,0;-2.6135,.488,0;-.8653,-1.5069,0;-2.6091,-.512,0;.1584,-4.5353,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.6155,-5.0907,0;-4.4655,-5.3308,0;-1.7201,-8.6245,0;.3974,-7.1226,0;.8073,-3.7744,0;-3.9029,-3.2664,0;-3.9083,-1.7671,0;-.4337,.2487,0;.8679,1.0078,0;-1.3025,-3.264,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-3.0972,-5.1793,0;-3.2747,-6.5927,0;-2.7443,-7.2258,0;-1.3275,-7.3102,0;-.5455,-6.1196,0;-3.1135,.4858,0;-2.1135,.4902,0;-2.6157,.988,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-3.1091,-.5142,0;-2.1091,-.5098,0;-.222,-4.2109,0;.5389,-4.8597,0;-4.8992,-5.5795,0;-2.0434,-9.0059,0;.5661,-7.5933,0;.64,-3.3032,0;

Duplicates DB15048

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15048.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15048.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15048.sdf

Formula	C₂₃H₂₈O₇
MW	416.47
InChIKey	XFJAMQQAAMJFGB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	1.1259
PSA	108.61
MR	109.157
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.04815
PM7_Total_Energy_ev	-5269.80177
PM7_Electronic_Energy_ev	-45057.58423
PM7_Dipole_Debye	2.63512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	0.14
PM7_COSMO_Area_square_ang	420.14
PM7_COSMO_Volue_cubic_ang	495.28
PM7_Electron_Affinity_ev	-0.14
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	8.806
PM7_Global_Hardness_ev	4.403
PM7_Global_Softness_ev	0.2271178741766977
PM7_Chemical_Potential_ev	-4.263
PM7_Electronigativity_ev	4.263
PM7_Back_Donation_Energy_ev	-1.10075
PM7_Electrophilicity_ev	2.0637257551669315
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethyl-phenyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2C(C(C(C(O2)CO)O)O)O)Cc3ccc4c(c3)OCCO4)CC
Canonical_SMILES	OC[C@H]1O[C@@H](c2ccc(c(c2)Cc2ccc3c(c2)OCCO3)CC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H28O7/c1-2-14-4-5-15(23-22(27)21(26)20(25)19(12-24)30-23)11-16(14)9-13-3-6-17-18(10-13)29-8-7-28-17/h3-6,10-11,19-27H,2,7-9,12H2,1H3
InChI_3D	1S/C23H28O7/c1-2-14-4-5-15(23-22(27)21(26)20(25)19(12-24)30-23)11-16(14)9-13-3-6-17-18(10-13)29-8-7-28-17/h3-6,10-11,19-27H,2,7-9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1
AuxInfo	1/0/N:20,22,3,2,1,4,13,14,21,6,5,23,8,9,7,10,11,12,19,18,17,16,15,30,29,28,27,24,25,26/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s3d6;s2;s5d9;s4;s6d11;;s13;s7;s15;s16;s17;s18;;s8s10;s9s20;s19;s11s13;s12s14;s15s19;s16;s17;s18;s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;s29;s30;/rC:-3.4703,-3.0158,0;-3.4746,-2.0158,0;;.8679,.5078,0;-1.7351,-3.0133,0;.8679,-1.5035,0;-2.6049,-3.5171,0;0,-1.0057,0;-2.6048,-1.512,0;-1.7306,-2.0082,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-2.605,-5.2671,0;-2.9525,-6.2103,0;-2.3105,-6.9771,0;-1.3245,-6.8102,0;-.977,-5.867,0;-2.6135,.488,0;-.8653,-1.5069,0;-2.6091,-.512,0;.1584,-4.5353,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.6155,-5.0907,0;-4.4655,-5.3308,0;-1.7201,-8.6245,0;.3974,-7.1226,0;.8073,-3.7744,0;-3.9029,-3.2664,0;-3.9083,-1.7671,0;-.4337,.2487,0;.8679,1.0078,0;-1.3025,-3.264,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-3.0972,-5.1793,0;-3.2747,-6.5927,0;-2.7443,-7.2258,0;-1.3275,-7.3102,0;-.5455,-6.1196,0;-3.1135,.4858,0;-2.1135,.4902,0;-2.6157,.988,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-3.1091,-.5142,0;-2.1091,-.5098,0;-.222,-4.2109,0;.5389,-4.8597,0;-4.8992,-5.5795,0;-2.0434,-9.0059,0;.5661,-7.5933,0;.64,-3.3032,0;
Duplicates	DB15048
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15048.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15048.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15048.sdf