CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108459_s0_t0 (9051)

Formula C₁₁H₁₄O₄

MW 210.23

InChIKey OCYYOSAAQOQSAI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 1.2386

PSA 66.76

MR 55.4736

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.76169

PM7_Total_Energy_ev -2720.56621

PM7_Electronic_Energy_ev -15029.40542

PM7_Dipole_Debye 4.19276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.612

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 250.36

PM7_COSMO_Volue_cubic_ang 251.79

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 9.612

PM7_Energy_Gap_ev 8.734

PM7_Global_Hardness_ev 4.367

PM7_Global_Softness_ev 0.2289901534234028

PM7_Chemical_Potential_ev -5.245

PM7_Electronigativity_ev 5.245

PM7_Back_Donation_Energy_ev -1.09175

PM7_Electrophilicity_ev 3.149762422715823

OPENEYE_Name ethyl (~{E})-3-[(3~{R})-3,4-dihydroxycyclohexa-1,4-dien-1-yl]prop-2-enoate

SMILES C1=C(CC=C(C1O)O)C=CC(=O)OCC

Canonical_SMILES CCOC(=O)/C=C/C1=C[C@H](C(=CC1)O)O

InChI 1/C11H14O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h4-7,10,12-13H,2-3H2,1H3

InChI_3D 1S/C11H14O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h4-7,10,12-13H,2-3H2,1H3/b6-4+/t10-/m1/s1

AuxInfo 1/0/N:10,11,8,5,2,6,1,3,4,9,7,13,14,12,15/rA:29cCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;d2;s3;w5;s6;s2s3;s1s4;;s10;d7;s4;s9;s7s11;s1;s2;s5;s6;s8;s8;s9;s10;s10;s10;s11;s11;s13;s14;/rC:.8675,1.5129,0;.8675,-.4975,0;0,1.0052,0;1.735,0,0;-.8675,1.5026,0;-1.732,1.0001,0;-2.5995,1.4975,0;;1.735,1.0052,0;-3.4582,-1.005,0;-3.4611,-.005,0;-2.6025,2.4975,0;2.6003,-.5013,0;2.0807,1.9435,0;-3.4641,.995,0;.8675,2.0129,0;.8675,-.9975,0;-.869,2.0026,0;-1.7306,.5001,0;-.1701,-.4702,0;-.4925,.0863,0;2.2272,.9174,0;-3.9582,-1.0065,0;-2.9582,-1.0035,0;-3.4567,-1.505,0;-3.9611,-.0065,0;-2.9611,-.0035,0;3.0337,-.2519,0;2.5735,2.0284,0;

Duplicates CHEMBL108459_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108459_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108459_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108459_s0_t0.sdf

Formula	C₁₁H₁₄O₄
MW	210.23
InChIKey	OCYYOSAAQOQSAI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	1.2386
PSA	66.76
MR	55.4736
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.76169
PM7_Total_Energy_ev	-2720.56621
PM7_Electronic_Energy_ev	-15029.40542
PM7_Dipole_Debye	4.19276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.612
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	250.36
PM7_COSMO_Volue_cubic_ang	251.79
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	9.612
PM7_Energy_Gap_ev	8.734
PM7_Global_Hardness_ev	4.367
PM7_Global_Softness_ev	0.2289901534234028
PM7_Chemical_Potential_ev	-5.245
PM7_Electronigativity_ev	5.245
PM7_Back_Donation_Energy_ev	-1.09175
PM7_Electrophilicity_ev	3.149762422715823
OPENEYE_Name	ethyl (~{E})-3-[(3~{R})-3,4-dihydroxycyclohexa-1,4-dien-1-yl]prop-2-enoate
SMILES	C1=C(CC=C(C1O)O)C=CC(=O)OCC
Canonical_SMILES	CCOC(=O)/C=C/C1=C[C@H](C(=CC1)O)O
InChI	1/C11H14O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h4-7,10,12-13H,2-3H2,1H3
InChI_3D	1S/C11H14O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h4-7,10,12-13H,2-3H2,1H3/b6-4+/t10-/m1/s1
AuxInfo	1/0/N:10,11,8,5,2,6,1,3,4,9,7,13,14,12,15/rA:29cCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;d2;s3;w5;s6;s2s3;s1s4;;s10;d7;s4;s9;s7s11;s1;s2;s5;s6;s8;s8;s9;s10;s10;s10;s11;s11;s13;s14;/rC:.8675,1.5129,0;.8675,-.4975,0;0,1.0052,0;1.735,0,0;-.8675,1.5026,0;-1.732,1.0001,0;-2.5995,1.4975,0;;1.735,1.0052,0;-3.4582,-1.005,0;-3.4611,-.005,0;-2.6025,2.4975,0;2.6003,-.5013,0;2.0807,1.9435,0;-3.4641,.995,0;.8675,2.0129,0;.8675,-.9975,0;-.869,2.0026,0;-1.7306,.5001,0;-.1701,-.4702,0;-.4925,.0863,0;2.2272,.9174,0;-3.9582,-1.0065,0;-2.9582,-1.0035,0;-3.4567,-1.505,0;-3.9611,-.0065,0;-2.9611,-.0035,0;3.0337,-.2519,0;2.5735,2.0284,0;
Duplicates	CHEMBL108459_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108459_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108459_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108459_s0_t0.sdf