CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22144_s0 (7389)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey RIKWDZWVHUIUAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 3

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 1.8

logP 2.3642

PSA 54.37

MR 72.0228

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.45177

PM7_Total_Energy_ev -2997.65524

PM7_Electronic_Energy_ev -20748.07184

PM7_Dipole_Debye 2.34117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.935

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 285.82

PM7_COSMO_Volue_cubic_ang 328.57

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 9.935

PM7_Energy_Gap_ev 8.824

PM7_Global_Hardness_ev 4.412

PM7_Global_Softness_ev 0.22665457842248413

PM7_Chemical_Potential_ev -5.523

PM7_Electronigativity_ev 5.523

PM7_Back_Donation_Energy_ev -1.103

PM7_Electrophilicity_ev 3.4568822529465093

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-dienal

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

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

InChI 1/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3

InChI_3D 1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1

AuxInfo 1/0/N:13,12,14,15,4,5,6,7,1,9,8,2,3,11,10,17,16,18/E:(3,4)/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w4;s5;s4w5;s3;s2s6;s9s10;s2;s8;s11;s11;d3;d7;s10;s1;s4;s5;s6;s7;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.2346,1.9602,0;-4.8634,2.5494,0;-2.5903,1.1954,0;-5.8478,2.3738,0;-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;-6.188,1.4335,0;-1.4725,3.1448,0;0,-.5,0;-3.0645,2.4304,0;-4.6933,3.0196,0;-2.7604,.7252,0;-6.17,2.7562,0;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 ChEBI22144_s0;ChEBI31157;ChEBI49187;ChEBI91130

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22144_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22144_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22144_s0.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	RIKWDZWVHUIUAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	3
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	1.8
logP	2.3642
PSA	54.37
MR	72.0228
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.45177
PM7_Total_Energy_ev	-2997.65524
PM7_Electronic_Energy_ev	-20748.07184
PM7_Dipole_Debye	2.34117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.935
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	285.82
PM7_COSMO_Volue_cubic_ang	328.57
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	9.935
PM7_Energy_Gap_ev	8.824
PM7_Global_Hardness_ev	4.412
PM7_Global_Softness_ev	0.22665457842248413
PM7_Chemical_Potential_ev	-5.523
PM7_Electronigativity_ev	5.523
PM7_Back_Donation_Energy_ev	-1.103
PM7_Electrophilicity_ev	3.4568822529465093
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-dienal
SMILES	C1=C(C(C(CC1=O)(C)C)(C=CC(=CC=O)C)O)C
Canonical_SMILES	O=C/C=C(C=C[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C
InChI	1/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3
InChI_3D	1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1
AuxInfo	1/0/N:13,12,14,15,4,5,6,7,1,9,8,2,3,11,10,17,16,18/E:(3,4)/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w4;s5;s4w5;s3;s2s6;s9s10;s2;s8;s11;s11;d3;d7;s10;s1;s4;s5;s6;s7;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.2346,1.9602,0;-4.8634,2.5494,0;-2.5903,1.1954,0;-5.8478,2.3738,0;-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;-6.188,1.4335,0;-1.4725,3.1448,0;0,-.5,0;-3.0645,2.4304,0;-4.6933,3.0196,0;-2.7604,.7252,0;-6.17,2.7562,0;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	ChEBI22144_s0;ChEBI31157;ChEBI49187;ChEBI91130
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22144_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22144_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22144_s0.sdf