CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37569 (12123)

Formula C₁₅H₁₉O₄

MW 263.31

InChIKey JLIDBLDQVAYHNE-MKCHBMLPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.2499

PSA 74.6

MR 73.5946

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.1575

PM7_Total_Energy_ev -3281.90768

PM7_Electronic_Energy_ev -22636.33586

PM7_Dipole_Debye 14.64737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.15

PM7_LUMO_Energy_ev 2.078

PM7_COSMO_Area_square_ang 288.11

PM7_COSMO_Volue_cubic_ang 337.74

PM7_Electron_Affinity_ev -2.078

PM7_Ionization_Energy_ev 5.15

PM7_Energy_Gap_ev 7.228

PM7_Global_Hardness_ev 3.614

PM7_Global_Softness_ev 0.27670171555063644

PM7_Chemical_Potential_ev -1.536

PM7_Electronigativity_ev 1.536

PM7_Back_Donation_Energy_ev -0.9035

PM7_Electrophilicity_ev 0.32641062534587717

OPENEYE_Name (2~{Z},4~{E})-5-[(1~{S})-1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoate

SMILES C1=C(C(C(CC1=O)(C)C)(C=CC(=CC(=O)[O-])C)O)C

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

InChI 1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/fC15H19O4/q-1

InChI_3D 1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1

AuxInfo 1/1/N:13,12,14,15,4,6,5,1,9,7,2,3,8,11,10,17,16,18,19/E:(3,4)(17,18)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w4;s4w5;s5;s3;s2s6;s9s10;s2;s7;s11;s11;s8;d3;d8;s10;s1;s4;s5;s6;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.2346,1.9602,0;-4.8634,2.5494,0;-2.5903,1.1954,0;-4.2191,1.7846,0;-4.5232,3.4898,0;.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;-5.1675,4.2545,0;1.7328,-.0038,0;-3.5387,3.6653,0;-1.4725,3.1448,0;0,-.5,0;-3.0645,2.4304,0;-5.3556,2.4616,0;-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 ChEBI37569;ChEBI62071_s0;ChEBI62421;ChEBI62429_s0;ChEBI62432_s0;ChEBI62433

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37569.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37569.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37569.sdf

Formula	C₁₅H₁₉O₄
MW	263.31
InChIKey	JLIDBLDQVAYHNE-MKCHBMLPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.2499
PSA	74.6
MR	73.5946
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.1575
PM7_Total_Energy_ev	-3281.90768
PM7_Electronic_Energy_ev	-22636.33586
PM7_Dipole_Debye	14.64737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.15
PM7_LUMO_Energy_ev	2.078
PM7_COSMO_Area_square_ang	288.11
PM7_COSMO_Volue_cubic_ang	337.74
PM7_Electron_Affinity_ev	-2.078
PM7_Ionization_Energy_ev	5.15
PM7_Energy_Gap_ev	7.228
PM7_Global_Hardness_ev	3.614
PM7_Global_Softness_ev	0.27670171555063644
PM7_Chemical_Potential_ev	-1.536
PM7_Electronigativity_ev	1.536
PM7_Back_Donation_Energy_ev	-0.9035
PM7_Electrophilicity_ev	0.32641062534587717
OPENEYE_Name	(2~{Z},4~{E})-5-[(1~{S})-1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoate
SMILES	C1=C(C(C(CC1=O)(C)C)(C=CC(=CC(=O)[O-])C)O)C
Canonical_SMILES	OC(=O)/C=C(C=C[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C
InChI	1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/fC15H19O4/q-1
InChI_3D	1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1
AuxInfo	1/1/N:13,12,14,15,4,6,5,1,9,7,2,3,8,11,10,17,16,18,19/E:(3,4)(17,18)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w4;s4w5;s5;s3;s2s6;s9s10;s2;s7;s11;s11;s8;d3;d8;s10;s1;s4;s5;s6;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.2346,1.9602,0;-4.8634,2.5494,0;-2.5903,1.1954,0;-4.2191,1.7846,0;-4.5232,3.4898,0;.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;-5.1675,4.2545,0;1.7328,-.0038,0;-3.5387,3.6653,0;-1.4725,3.1448,0;0,-.5,0;-3.0645,2.4304,0;-5.3556,2.4616,0;-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	ChEBI37569;ChEBI62071_s0;ChEBI62421;ChEBI62429_s0;ChEBI62432_s0;ChEBI62433
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37569.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37569.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37569.sdf