CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04656 (4971)

Formula C₁₆H₂₂O₆

MW 310.35

InChIKey SCUFESRLGCQXRX-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 0.7931

PSA 107.22

MR 79.3782

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.40983

PM7_Total_Energy_ev -4034.717

PM7_Electronic_Energy_ev -28297.57305

PM7_Dipole_Debye 2.83688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev 0.086

PM7_COSMO_Area_square_ang 335.78

PM7_COSMO_Volue_cubic_ang 371.59

PM7_Electron_Affinity_ev -0.086

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 9.119

PM7_Global_Hardness_ev 4.5595

PM7_Global_Softness_ev 0.21932229411119641

PM7_Chemical_Potential_ev -4.4735

PM7_Electronigativity_ev 4.4735

PM7_Back_Donation_Energy_ev -1.139875

PM7_Electrophilicity_ev 2.194561053843623

OPENEYE_Name (1~{S},3~{R},4~{R},5~{S})-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid

SMILES c1ccc(cc1)OCCCC2CC(CC(C2O)O)(C(=O)O)O

Canonical_SMILES O[C@@H]1C[C@@](O)(C[C@@H]([C@H]1O)CCCOc1ccccc1)C(=O)O

InChI 1/C16H22O6/c17-13-10-16(21,15(19)20)9-11(14(13)18)5-4-8-22-12-6-2-1-3-7-12/h1-3,6-7,11,13-14,17-18,21H,4-5,8-10H2,(H,19,20)/f/h19H

InChI_3D 1S/C16H22O6/c17-13-10-16(21,15(19)20)9-11(14(13)18)5-4-8-22-12-6-2-1-3-7-12/h1-3,6-7,11,13-14,17-18,21H,4-5,8-10H2,(H,19,20)/t11-,13+,14+,16-/m0/s1

AuxInfo 1/1/N:1,2,3,15,14,4,5,16,8,9,10,6,11,12,7,13,19,20,17,18,21,22/E:(2,3)(6,7)(19,20)/F:1,2,3,15,14,4,5,16,8,9,10,6,11,12,7,13,19,20,18,17,21,22/E:(2,3)(6,7)/rA:44cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s10s11;s7s8s9;s10;s14;s15;d7;s7;s11;s12;s13;s6s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-6.9662,5.63,0;-5.1032,5.5619,0;-4.7986,7.2699,0;-4.1136,5.3854,0;-3.809,7.0935,0;-3.4716,6.1521,0;-5.4507,6.505,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;-7.8323,6.1299,0;-6.9662,4.63,0;-3.804,8.8434,0;-1.9535,7.0227,0;-6.5704,7.85,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.1032,5.0619,0;-5.5954,5.4741,0;-5.2302,7.5225,0;-4.6258,7.7391,0;-4.2851,4.9157,0;-3.3163,7.1784,0;-3.1505,5.7688,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;-7.3992,4.38,0;-3.3702,9.0922,0;-1.5212,6.7714,0;-7.0631,7.7651,0;

Duplicates DB04656

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04656.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04656.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04656.sdf

Formula	C₁₆H₂₂O₆
MW	310.35
InChIKey	SCUFESRLGCQXRX-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	0.7931
PSA	107.22
MR	79.3782
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.40983
PM7_Total_Energy_ev	-4034.717
PM7_Electronic_Energy_ev	-28297.57305
PM7_Dipole_Debye	2.83688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	0.086
PM7_COSMO_Area_square_ang	335.78
PM7_COSMO_Volue_cubic_ang	371.59
PM7_Electron_Affinity_ev	-0.086
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	9.119
PM7_Global_Hardness_ev	4.5595
PM7_Global_Softness_ev	0.21932229411119641
PM7_Chemical_Potential_ev	-4.4735
PM7_Electronigativity_ev	4.4735
PM7_Back_Donation_Energy_ev	-1.139875
PM7_Electrophilicity_ev	2.194561053843623
OPENEYE_Name	(1~{S},3~{R},4~{R},5~{S})-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid
SMILES	c1ccc(cc1)OCCCC2CC(CC(C2O)O)(C(=O)O)O
Canonical_SMILES	O[C@@H]1C[C@@](O)(C[C@@H]([C@H]1O)CCCOc1ccccc1)C(=O)O
InChI	1/C16H22O6/c17-13-10-16(21,15(19)20)9-11(14(13)18)5-4-8-22-12-6-2-1-3-7-12/h1-3,6-7,11,13-14,17-18,21H,4-5,8-10H2,(H,19,20)/f/h19H
InChI_3D	1S/C16H22O6/c17-13-10-16(21,15(19)20)9-11(14(13)18)5-4-8-22-12-6-2-1-3-7-12/h1-3,6-7,11,13-14,17-18,21H,4-5,8-10H2,(H,19,20)/t11-,13+,14+,16-/m0/s1
AuxInfo	1/1/N:1,2,3,15,14,4,5,16,8,9,10,6,11,12,7,13,19,20,17,18,21,22/E:(2,3)(6,7)(19,20)/F:1,2,3,15,14,4,5,16,8,9,10,6,11,12,7,13,19,20,18,17,21,22/E:(2,3)(6,7)/rA:44cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s10s11;s7s8s9;s10;s14;s15;d7;s7;s11;s12;s13;s6s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-6.9662,5.63,0;-5.1032,5.5619,0;-4.7986,7.2699,0;-4.1136,5.3854,0;-3.809,7.0935,0;-3.4716,6.1521,0;-5.4507,6.505,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;-7.8323,6.1299,0;-6.9662,4.63,0;-3.804,8.8434,0;-1.9535,7.0227,0;-6.5704,7.85,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.1032,5.0619,0;-5.5954,5.4741,0;-5.2302,7.5225,0;-4.6258,7.7391,0;-4.2851,4.9157,0;-3.3163,7.1784,0;-3.1505,5.7688,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;-7.3992,4.38,0;-3.3702,9.0922,0;-1.5212,6.7714,0;-7.0631,7.7651,0;
Duplicates	DB04656
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04656.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04656.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04656.sdf