CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195013 (2537679)

Formula C₁₂H₁₈O₄

MW 226.27

InChIKey QLLORZSBIDGBFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP 0.9142

PSA 66.76

MR 58.7806

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.02455

PM7_Total_Energy_ev -2898.85716

PM7_Electronic_Energy_ev -19291.54615

PM7_Dipole_Debye 2.69459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.786

PM7_LUMO_Energy_ev 0.683

PM7_COSMO_Area_square_ang 242.93

PM7_COSMO_Volue_cubic_ang 274.97

PM7_Electron_Affinity_ev -0.683

PM7_Ionization_Energy_ev 9.786

PM7_Energy_Gap_ev 10.469

PM7_Global_Hardness_ev 5.2345

PM7_Global_Softness_ev 0.19104021396503965

PM7_Chemical_Potential_ev -4.5515

PM7_Electronigativity_ev 4.5515

PM7_Back_Donation_Energy_ev -1.308625

PM7_Electrophilicity_ev 1.9788090791861688

OPENEYE_Name (5~{R})-5-[(1~{S},5~{S})-1,5-dihydroxy-4-methyl-cyclohex-3-en-1-yl]-5-methyl-tetrahydrofuran-2-one

SMILES C1=C(C(CC(C1)(C2(CCC(=O)O2)C)O)O)C

Canonical_SMILES O=C1CC[C@](O1)(C)[C@]1(O)CC=C([C@H](C1)O)C

InChI 1/C12H18O4/c1-8-3-6-12(15,7-9(8)13)11(2)5-4-10(14)16-11/h3,9,13,15H,4-7H2,1-2H3

InChI_3D 1S/C12H18O4/c1-8-3-6-12(15,7-9(8)13)11(2)5-4-10(14)16-11/h3,9,13,15H,4-7H2,1-2H3/t9-,11+,12-/m0/s1

AuxInfo 1/0/N:11,12,1,5,6,4,7,2,8,3,10,9,15,13,16,14/rA:34cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;s5;;s2s7;s4s7;s6s9;s2;s10;d3;s3s10;s8;s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s15;s16;/rC:1.0717,3.8047,0;1.839,4.446,0;-.3065,.9518,0;1.2471,2.8149,0;;1.0015,0,0;2.9555,3.1177,0;2.78,4.1075,0;2.1899,2.4664,0;1.3133,.9518,0;1.6645,5.4306,0;2.9108,.2372,0;-1.2577,1.2604,0;.5008,1.5426,0;4.53,4.1108,0;3.5337,1.3454,0;.6019,3.9759,0;.7471,2.8154,0;1.1588,2.3228,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;3.2076,2.6859,0;3.4248,3.2901,0;2.8655,4.6001,0;2.1568,5.5179,0;1.1722,5.3433,0;1.5772,5.9229,0;2.7066,-.2192,0;3.1149,.6937,0;3.3672,.0331,0;4.7792,4.5443,0;4.0031,1.5177,0;

Duplicates CHEMBL5195013

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195013.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195013.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195013.sdf

Formula	C₁₂H₁₈O₄
MW	226.27
InChIKey	QLLORZSBIDGBFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	0.9142
PSA	66.76
MR	58.7806
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.02455
PM7_Total_Energy_ev	-2898.85716
PM7_Electronic_Energy_ev	-19291.54615
PM7_Dipole_Debye	2.69459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.786
PM7_LUMO_Energy_ev	0.683
PM7_COSMO_Area_square_ang	242.93
PM7_COSMO_Volue_cubic_ang	274.97
PM7_Electron_Affinity_ev	-0.683
PM7_Ionization_Energy_ev	9.786
PM7_Energy_Gap_ev	10.469
PM7_Global_Hardness_ev	5.2345
PM7_Global_Softness_ev	0.19104021396503965
PM7_Chemical_Potential_ev	-4.5515
PM7_Electronigativity_ev	4.5515
PM7_Back_Donation_Energy_ev	-1.308625
PM7_Electrophilicity_ev	1.9788090791861688
OPENEYE_Name	(5~{R})-5-[(1~{S},5~{S})-1,5-dihydroxy-4-methyl-cyclohex-3-en-1-yl]-5-methyl-tetrahydrofuran-2-one
SMILES	C1=C(C(CC(C1)(C2(CCC(=O)O2)C)O)O)C
Canonical_SMILES	O=C1CC[C@](O1)(C)[C@]1(O)CC=C([C@H](C1)O)C
InChI	1/C12H18O4/c1-8-3-6-12(15,7-9(8)13)11(2)5-4-10(14)16-11/h3,9,13,15H,4-7H2,1-2H3
InChI_3D	1S/C12H18O4/c1-8-3-6-12(15,7-9(8)13)11(2)5-4-10(14)16-11/h3,9,13,15H,4-7H2,1-2H3/t9-,11+,12-/m0/s1
AuxInfo	1/0/N:11,12,1,5,6,4,7,2,8,3,10,9,15,13,16,14/rA:34cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;s5;;s2s7;s4s7;s6s9;s2;s10;d3;s3s10;s8;s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s15;s16;/rC:1.0717,3.8047,0;1.839,4.446,0;-.3065,.9518,0;1.2471,2.8149,0;;1.0015,0,0;2.9555,3.1177,0;2.78,4.1075,0;2.1899,2.4664,0;1.3133,.9518,0;1.6645,5.4306,0;2.9108,.2372,0;-1.2577,1.2604,0;.5008,1.5426,0;4.53,4.1108,0;3.5337,1.3454,0;.6019,3.9759,0;.7471,2.8154,0;1.1588,2.3228,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;3.2076,2.6859,0;3.4248,3.2901,0;2.8655,4.6001,0;2.1568,5.5179,0;1.1722,5.3433,0;1.5772,5.9229,0;2.7066,-.2192,0;3.1149,.6937,0;3.3672,.0331,0;4.7792,4.5443,0;4.0031,1.5177,0;
Duplicates	CHEMBL5195013
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195013.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195013.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195013.sdf