CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110096_t1 (10887)

Formula C₁₄H₂₂O₆

MW 286.32

InChIKey DBMZKBMRAWAEAY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.7004

PSA 100.13

MR 73.8103

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.81977

PM7_Total_Energy_ev -3788.18125

PM7_Electronic_Energy_ev -24369.89663

PM7_Dipole_Debye 2.85574

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.223

PM7_COSMO_Area_square_ang 336.39

PM7_COSMO_Volue_cubic_ang 346.7

PM7_Electron_Affinity_ev 0.223

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.714

PM7_Global_Hardness_ev 4.357

PM7_Global_Softness_ev 0.22951572182694516

PM7_Chemical_Potential_ev -4.58

PM7_Electronigativity_ev 4.58

PM7_Back_Donation_Energy_ev -1.08925

PM7_Electrophilicity_ev 2.4072067936653663

OPENEYE_Name octyl 2,4-dihydroxy-5-(hydroxymethyl)furan-3-carboxylate

SMILES c1(c(oc(c1O)CO)O)C(=O)OCCCCCCCC

Canonical_SMILES CCCCCCCCOC(=O)c1c(O)oc(c1O)CO

InChI 1/C14H22O6/c1-2-3-4-5-6-7-8-19-13(17)11-12(16)10(9-15)20-14(11)18/h15-16,18H,2-9H2,1H3

InChI_3D 1S/C14H22O6/c1-2-3-4-5-6-7-8-19-13(17)11-12(16)10(9-15)20-14(11)18/h15-16,18H,2-9H2,1H3

AuxInfo 1/0/N:6,8,9,10,11,12,13,14,7,5,1,3,4,2,19,15,16,18,20,17/rA:42nCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;d3;;s5;s6;s8;s9;s10;s11;s12;s13;s3;d4;s2s5;s2;s7;s4s14;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;s19;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-4.8941,-8.1883,0;2.2648,1.2595,0;-4.3052,-7.38,0;-3.7164,-6.5718,0;-3.1275,-5.7635,0;-2.5387,-4.9553,0;-1.9498,-4.1471,0;-1.361,-3.3388,0;-.7722,-2.5306,0;1.5883,-.8097,0;-1.5832,-.7024,0;.5008,1.5426,0;-1.2577,1.2604,0;3.2163,1.5672,0;-.1833,-1.7223,0;-5.2982,-7.8939,0;-4.49,-8.4827,0;-5.1885,-8.5924,0;2.1109,1.7352,0;2.4186,.7837,0;-3.9011,-7.6745,0;-4.7094,-7.0856,0;-3.3123,-6.8662,0;-4.1205,-6.2774,0;-2.7234,-6.058,0;-3.5317,-5.4691,0;-2.1346,-5.2497,0;-2.9428,-4.6609,0;-1.5457,-4.4415,0;-2.354,-3.8526,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.1763,-2.2361,0;-.368,-2.825,0;2.0856,-.7581,0;-1.6291,.9257,0;3.3209,2.0561,0;

Duplicates CHEMBL110096_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110096_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110096_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110096_t1.sdf

Formula	C₁₄H₂₂O₆
MW	286.32
InChIKey	DBMZKBMRAWAEAY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.7004
PSA	100.13
MR	73.8103
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.81977
PM7_Total_Energy_ev	-3788.18125
PM7_Electronic_Energy_ev	-24369.89663
PM7_Dipole_Debye	2.85574
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.223
PM7_COSMO_Area_square_ang	336.39
PM7_COSMO_Volue_cubic_ang	346.7
PM7_Electron_Affinity_ev	0.223
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.714
PM7_Global_Hardness_ev	4.357
PM7_Global_Softness_ev	0.22951572182694516
PM7_Chemical_Potential_ev	-4.58
PM7_Electronigativity_ev	4.58
PM7_Back_Donation_Energy_ev	-1.08925
PM7_Electrophilicity_ev	2.4072067936653663
OPENEYE_Name	octyl 2,4-dihydroxy-5-(hydroxymethyl)furan-3-carboxylate
SMILES	c1(c(oc(c1O)CO)O)C(=O)OCCCCCCCC
Canonical_SMILES	CCCCCCCCOC(=O)c1c(O)oc(c1O)CO
InChI	1/C14H22O6/c1-2-3-4-5-6-7-8-19-13(17)11-12(16)10(9-15)20-14(11)18/h15-16,18H,2-9H2,1H3
InChI_3D	1S/C14H22O6/c1-2-3-4-5-6-7-8-19-13(17)11-12(16)10(9-15)20-14(11)18/h15-16,18H,2-9H2,1H3
AuxInfo	1/0/N:6,8,9,10,11,12,13,14,7,5,1,3,4,2,19,15,16,18,20,17/rA:42nCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;d3;;s5;s6;s8;s9;s10;s11;s12;s13;s3;d4;s2s5;s2;s7;s4s14;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;s19;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-4.8941,-8.1883,0;2.2648,1.2595,0;-4.3052,-7.38,0;-3.7164,-6.5718,0;-3.1275,-5.7635,0;-2.5387,-4.9553,0;-1.9498,-4.1471,0;-1.361,-3.3388,0;-.7722,-2.5306,0;1.5883,-.8097,0;-1.5832,-.7024,0;.5008,1.5426,0;-1.2577,1.2604,0;3.2163,1.5672,0;-.1833,-1.7223,0;-5.2982,-7.8939,0;-4.49,-8.4827,0;-5.1885,-8.5924,0;2.1109,1.7352,0;2.4186,.7837,0;-3.9011,-7.6745,0;-4.7094,-7.0856,0;-3.3123,-6.8662,0;-4.1205,-6.2774,0;-2.7234,-6.058,0;-3.5317,-5.4691,0;-2.1346,-5.2497,0;-2.9428,-4.6609,0;-1.5457,-4.4415,0;-2.354,-3.8526,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.1763,-2.2361,0;-.368,-2.825,0;2.0856,-.7581,0;-1.6291,.9257,0;3.3209,2.0561,0;
Duplicates	CHEMBL110096_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110096_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110096_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110096_t1.sdf