CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18844_s0 (7061)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey FCRACOPGPMPSHN-HCKMINDGNA-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 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.135

PSA 54.37

MR 72.3948

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.88998

PM7_Total_Energy_ev -2998.5616

PM7_Electronic_Energy_ev -20330.12102

PM7_Dipole_Debye 2.45137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.839

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 290.31

PM7_COSMO_Volue_cubic_ang 330

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 9.839

PM7_Energy_Gap_ev 8.917

PM7_Global_Hardness_ev 4.4585

PM7_Global_Softness_ev 0.224290680722216

PM7_Chemical_Potential_ev -5.3805

PM7_Electronigativity_ev 5.3805

PM7_Back_Donation_Energy_ev -1.114625

PM7_Electrophilicity_ev 3.246582959515532

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

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

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

InChI 1/C15H20O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h5-8,13H,9H2,1-4H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H20O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h5-8,13H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t13-/m1/s1

AuxInfo 1/1/N:13,12,14,15,4,6,5,1,9,7,2,3,10,8,11,16,17,18/E:(3,4)(17,18)/F:13,12,14,15,4,6,5,1,9,7,2,3,10,8,11,16,18,17/E:(3,4)/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w4;s4w5;s5;s3;s2s6;s9s10;s2;s7;s11;s11;d3;d8;s8;s1;s4;s5;s6;s9;s9;s10;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;-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;-1.1275,3.3488,0;1.1275,3.3488,0;1.7328,-.0038,0;-3.5387,3.6653,0;-5.1675,4.2545,0;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;-1.0404,1.9719,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-4.9974,4.7247,0;

Duplicates ChEBI18844_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18844_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18844_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18844_s0.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	FCRACOPGPMPSHN-HCKMINDGNA-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	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.135
PSA	54.37
MR	72.3948
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.88998
PM7_Total_Energy_ev	-2998.5616
PM7_Electronic_Energy_ev	-20330.12102
PM7_Dipole_Debye	2.45137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.839
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	290.31
PM7_COSMO_Volue_cubic_ang	330
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	9.839
PM7_Energy_Gap_ev	8.917
PM7_Global_Hardness_ev	4.4585
PM7_Global_Softness_ev	0.224290680722216
PM7_Chemical_Potential_ev	-5.3805
PM7_Electronigativity_ev	5.3805
PM7_Back_Donation_Energy_ev	-1.114625
PM7_Electrophilicity_ev	3.246582959515532
OPENEYE_Name	(2~{Z},4~{E})-3-methyl-5-[(1~{S})-2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-yl]penta-2,4-dienoic acid
SMILES	C1=C(C(C(CC1=O)(C)C)C=CC(=CC(=O)O)C)C
Canonical_SMILES	OC(=O)/C=C(C=C[C@@H]1C(=CC(=O)CC1(C)C)C)/C
InChI	1/C15H20O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h5-8,13H,9H2,1-4H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H20O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h5-8,13H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t13-/m1/s1
AuxInfo	1/1/N:13,12,14,15,4,6,5,1,9,7,2,3,10,8,11,16,17,18/E:(3,4)(17,18)/F:13,12,14,15,4,6,5,1,9,7,2,3,10,8,11,16,18,17/E:(3,4)/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w4;s4w5;s5;s3;s2s6;s9s10;s2;s7;s11;s11;d3;d8;s8;s1;s4;s5;s6;s9;s9;s10;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;-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;-1.1275,3.3488,0;1.1275,3.3488,0;1.7328,-.0038,0;-3.5387,3.6653,0;-5.1675,4.2545,0;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;-1.0404,1.9719,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-4.9974,4.7247,0;
Duplicates	ChEBI18844_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18844_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18844_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18844_s0.sdf