CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4372 (1722)

Formula C₁₃H₁₈O₃

MW 222.28

InChIKey JJRYPZMXNLLZFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 1.808

PSA 54.37

MR 62.8828

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.38019

PM7_Total_Energy_ev -2725.67468

PM7_Electronic_Energy_ev -17961.6344

PM7_Dipole_Debye 5.39244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.051

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 254.94

PM7_COSMO_Volue_cubic_ang 288.85

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 10.051

PM7_Energy_Gap_ev 9.43

PM7_Global_Hardness_ev 4.715

PM7_Global_Softness_ev 0.21208907741251326

PM7_Chemical_Potential_ev -5.336

PM7_Electronigativity_ev 5.336

PM7_Back_Donation_Energy_ev -1.17875

PM7_Electrophilicity_ev 3.0193951219512196

OPENEYE_Name (4~{S})-4-hydroxy-3,5,5-trimethyl-4-[(~{E})-3-oxobut-1-enyl]cyclohex-2-en-1-one

SMILES C1=C(C(C(CC1=O)(C)C)(C=CC(=O)C)O)C

Canonical_SMILES CC(=O)/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C

InChI 1/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3

InChI_3D 1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1

AuxInfo 1/0/N:10,11,12,13,4,5,1,7,2,6,3,9,8,15,14,16/E:(3,4)/rA:34cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s4;s3;s2s5;s7s8;s2;s6;s9;s9;d3;d6;s8;s1;s4;s5;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-4.2191,1.7846,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-4.5592,.8443,0;-.6443,2.7752,0;1.1275,3.3488,0;1.7328,-.0038,0;-4.8634,2.5494,0;-1.4725,3.1448,0;0,-.5,0;-3.0645,2.4304,0;-2.7604,.7252,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-4.0891,.6742,0;-5.0294,1.0143,0;-4.7293,.3741,0;-.2619,3.0973,0;-1.0267,2.453,0;-.9664,3.1576,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-1.9652,3.2297,0;

Duplicates ChEBI4372;ChEBI18429_s0;ChEBI49177

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4372.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4372.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4372.sdf

Formula	C₁₃H₁₈O₃
MW	222.28
InChIKey	JJRYPZMXNLLZFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	1.808
PSA	54.37
MR	62.8828
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.38019
PM7_Total_Energy_ev	-2725.67468
PM7_Electronic_Energy_ev	-17961.6344
PM7_Dipole_Debye	5.39244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.051
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	254.94
PM7_COSMO_Volue_cubic_ang	288.85
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	10.051
PM7_Energy_Gap_ev	9.43
PM7_Global_Hardness_ev	4.715
PM7_Global_Softness_ev	0.21208907741251326
PM7_Chemical_Potential_ev	-5.336
PM7_Electronigativity_ev	5.336
PM7_Back_Donation_Energy_ev	-1.17875
PM7_Electrophilicity_ev	3.0193951219512196
OPENEYE_Name	(4~{S})-4-hydroxy-3,5,5-trimethyl-4-[(~{E})-3-oxobut-1-enyl]cyclohex-2-en-1-one
SMILES	C1=C(C(C(CC1=O)(C)C)(C=CC(=O)C)O)C
Canonical_SMILES	CC(=O)/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C
InChI	1/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3
InChI_3D	1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1
AuxInfo	1/0/N:10,11,12,13,4,5,1,7,2,6,3,9,8,15,14,16/E:(3,4)/rA:34cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s4;s3;s2s5;s7s8;s2;s6;s9;s9;d3;d6;s8;s1;s4;s5;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-4.2191,1.7846,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-4.5592,.8443,0;-.6443,2.7752,0;1.1275,3.3488,0;1.7328,-.0038,0;-4.8634,2.5494,0;-1.4725,3.1448,0;0,-.5,0;-3.0645,2.4304,0;-2.7604,.7252,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-4.0891,.6742,0;-5.0294,1.0143,0;-4.7293,.3741,0;-.2619,3.0973,0;-1.0267,2.453,0;-.9664,3.1576,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-1.9652,3.2297,0;
Duplicates	ChEBI4372;ChEBI18429_s0;ChEBI49177
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4372.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4372.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4372.sdf