CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111085_t1 (12029)

Formula C₁₆H₂₆O₆

MW 314.38

InChIKey RJGZQAYMLBLYMT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 15

Unbranched_Chain 11

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 3.07

logP 3.4806

PSA 100.13

MR 83.4243

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.70011

PM7_Total_Energy_ev -4088.07887

PM7_Electronic_Energy_ev -28236.75103

PM7_Dipole_Debye 3.01636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -0.222

PM7_COSMO_Area_square_ang 373.72

PM7_COSMO_Volue_cubic_ang 394.64

PM7_Electron_Affinity_ev 0.222

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 8.718

PM7_Global_Hardness_ev 4.359

PM7_Global_Softness_ev 0.22941041523285158

PM7_Chemical_Potential_ev -4.581

PM7_Electronigativity_ev 4.581

PM7_Back_Donation_Energy_ev -1.08975

PM7_Electrophilicity_ev 2.407153131452168

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

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

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

InChI 1/C16H26O6/c1-2-3-4-5-6-7-8-9-10-21-15(19)13-14(18)12(11-17)22-16(13)20/h17-18,20H,2-11H2,1H3

InChI_3D 1S/C16H26O6/c1-2-3-4-5-6-7-8-9-10-21-15(19)13-14(18)12(11-17)22-16(13)20/h17-18,20H,2-11H2,1H3

AuxInfo 1/0/N:6,8,9,10,11,12,13,14,15,16,7,5,1,3,4,2,21,17,18,20,22,19/rA:48nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;d3;;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s3;d4;s2s5;s2;s7;s4s16;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s21;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-6.5106,-7.0106,0;2.2648,1.2595,0;-5.7023,-7.5994,0;-4.8941,-8.1883,0;-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;-6.805,-7.4147,0;-6.2161,-6.6065,0;-6.9147,-6.7162,0;2.1109,1.7352,0;2.4186,.7837,0;-5.4079,-7.1953,0;-5.9967,-8.0036,0;-5.1885,-8.5924,0;-4.49,-8.4827,0;-4.7094,-7.0856,0;-3.9011,-7.6745,0;-4.1205,-6.2774,0;-3.3123,-6.8662,0;-3.5317,-5.4691,0;-2.7234,-6.058,0;-2.9428,-4.6609,0;-2.1346,-5.2497,0;-2.354,-3.8526,0;-1.5457,-4.4415,0;-1.7651,-3.0444,0;-.9569,-3.6332,0;-1.1763,-2.2361,0;-.368,-2.825,0;2.0856,-.7581,0;-1.6291,.9257,0;3.3209,2.0561,0;

Duplicates CHEMBL111085_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111085_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111085_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111085_t1.sdf

Formula	C₁₆H₂₆O₆
MW	314.38
InChIKey	RJGZQAYMLBLYMT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	15
Unbranched_Chain	11
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	3.07
logP	3.4806
PSA	100.13
MR	83.4243
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.70011
PM7_Total_Energy_ev	-4088.07887
PM7_Electronic_Energy_ev	-28236.75103
PM7_Dipole_Debye	3.01636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-0.222
PM7_COSMO_Area_square_ang	373.72
PM7_COSMO_Volue_cubic_ang	394.64
PM7_Electron_Affinity_ev	0.222
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	8.718
PM7_Global_Hardness_ev	4.359
PM7_Global_Softness_ev	0.22941041523285158
PM7_Chemical_Potential_ev	-4.581
PM7_Electronigativity_ev	4.581
PM7_Back_Donation_Energy_ev	-1.08975
PM7_Electrophilicity_ev	2.407153131452168
OPENEYE_Name	decyl 2,4-dihydroxy-5-(hydroxymethyl)furan-3-carboxylate
SMILES	c1(c(oc(c1O)CO)O)C(=O)OCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCOC(=O)c1c(O)oc(c1O)CO
InChI	1/C16H26O6/c1-2-3-4-5-6-7-8-9-10-21-15(19)13-14(18)12(11-17)22-16(13)20/h17-18,20H,2-11H2,1H3
InChI_3D	1S/C16H26O6/c1-2-3-4-5-6-7-8-9-10-21-15(19)13-14(18)12(11-17)22-16(13)20/h17-18,20H,2-11H2,1H3
AuxInfo	1/0/N:6,8,9,10,11,12,13,14,15,16,7,5,1,3,4,2,21,17,18,20,22,19/rA:48nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;d3;;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s3;d4;s2s5;s2;s7;s4s16;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s21;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-6.5106,-7.0106,0;2.2648,1.2595,0;-5.7023,-7.5994,0;-4.8941,-8.1883,0;-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;-6.805,-7.4147,0;-6.2161,-6.6065,0;-6.9147,-6.7162,0;2.1109,1.7352,0;2.4186,.7837,0;-5.4079,-7.1953,0;-5.9967,-8.0036,0;-5.1885,-8.5924,0;-4.49,-8.4827,0;-4.7094,-7.0856,0;-3.9011,-7.6745,0;-4.1205,-6.2774,0;-3.3123,-6.8662,0;-3.5317,-5.4691,0;-2.7234,-6.058,0;-2.9428,-4.6609,0;-2.1346,-5.2497,0;-2.354,-3.8526,0;-1.5457,-4.4415,0;-1.7651,-3.0444,0;-.9569,-3.6332,0;-1.1763,-2.2361,0;-.368,-2.825,0;2.0856,-.7581,0;-1.6291,.9257,0;3.3209,2.0561,0;
Duplicates	CHEMBL111085_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111085_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111085_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111085_t1.sdf