CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184790 (99483)

Formula C₁₈H₁₈O₄

MW 298.34

InChIKey HAXYQNFQUDHACW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.2202

PSA 63.6

MR 84.5978

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.44915

PM7_Total_Energy_ev -3634.25425

PM7_Electronic_Energy_ev -25449.41432

PM7_Dipole_Debye 3.40941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 330.41

PM7_COSMO_Volue_cubic_ang 362.52

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -5.1315

PM7_Electronigativity_ev 5.1315

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 3.1968304297681196

OPENEYE_Name methyl 2-[(1~{R},6~{Z})-6-[(~{E})-1-hydroxy-3-phenyl-prop-2-enylidene]-5-oxo-cyclohex-3-en-1-yl]acetate

SMILES c1ccc(cc1)C=CC(=C2C(=O)C=CCC2CC(=O)OC)O

Canonical_SMILES COC(=O)C[C@H]1CC=CC(=O)/C/1=C(/C=C/c1ccccc1)O

InChI 1/C18H18O4/c1-22-17(21)12-14-8-5-9-15(19)18(14)16(20)11-10-13-6-3-2-4-7-13/h2-7,9-11,14,20H,8,12H2,1H3

InChI_3D 1S/C18H18O4/c1-22-17(21)12-14-8-5-9-15(19)18(14)16(20)11-10-13-6-3-2-4-7-13/h2-7,9-11,14,20H,8,12H2,1H3/b11-10+,18-16-/t14-/m1/s1

AuxInfo 1/0/N:17,1,2,3,8,4,5,15,7,11,12,18,6,16,9,13,14,10,19,21,20,22/E:(3,4)(6,7)/rA:40cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s9;s6;w11;w10s12;;s8;s10s15;;s14s16;d9;d14;s13;s14s17;s1;s2;s3;s4;s5;s7;s8;s11;s12;s15;s15;s16;s17;s17;s17;s18;s18;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.1255,5.3906,0;-4.1226,6.3906,0;-3.255,4.888,0;-2.3816,5.3854,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.2322,7.2062,0;-3.258,6.8931,0;-2.3875,6.3905,0;-1.831,8.8315,0;-1.402,6.2208,0;-3.258,3.888,0;-.2939,7.552,0;0,5.0104,0;-2.0008,7.846,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5589,5.1412,0;-4.5556,6.6406,0;.433,3.2604,0;-1.299,3.2604,0;-2.937,7.2765,0;-3.5802,7.2755,0;-2.2174,6.8607,0;-2.3238,8.9164,0;-1.3383,8.7466,0;-1.7462,9.3242,0;-.9093,6.1359,0;-1.4869,5.728,0;.433,4.7604,0;

Duplicates ChEBI184790

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184790.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184790.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184790.sdf

Formula	C₁₈H₁₈O₄
MW	298.34
InChIKey	HAXYQNFQUDHACW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.2202
PSA	63.6
MR	84.5978
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.44915
PM7_Total_Energy_ev	-3634.25425
PM7_Electronic_Energy_ev	-25449.41432
PM7_Dipole_Debye	3.40941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	330.41
PM7_COSMO_Volue_cubic_ang	362.52
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-5.1315
PM7_Electronigativity_ev	5.1315
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	3.1968304297681196
OPENEYE_Name	methyl 2-[(1~{R},6~{Z})-6-[(~{E})-1-hydroxy-3-phenyl-prop-2-enylidene]-5-oxo-cyclohex-3-en-1-yl]acetate
SMILES	c1ccc(cc1)C=CC(=C2C(=O)C=CCC2CC(=O)OC)O
Canonical_SMILES	COC(=O)C[C@H]1CC=CC(=O)/C/1=C(/C=C/c1ccccc1)O
InChI	1/C18H18O4/c1-22-17(21)12-14-8-5-9-15(19)18(14)16(20)11-10-13-6-3-2-4-7-13/h2-7,9-11,14,20H,8,12H2,1H3
InChI_3D	1S/C18H18O4/c1-22-17(21)12-14-8-5-9-15(19)18(14)16(20)11-10-13-6-3-2-4-7-13/h2-7,9-11,14,20H,8,12H2,1H3/b11-10+,18-16-/t14-/m1/s1
AuxInfo	1/0/N:17,1,2,3,8,4,5,15,7,11,12,18,6,16,9,13,14,10,19,21,20,22/E:(3,4)(6,7)/rA:40cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s9;s6;w11;w10s12;;s8;s10s15;;s14s16;d9;d14;s13;s14s17;s1;s2;s3;s4;s5;s7;s8;s11;s12;s15;s15;s16;s17;s17;s17;s18;s18;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.1255,5.3906,0;-4.1226,6.3906,0;-3.255,4.888,0;-2.3816,5.3854,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.2322,7.2062,0;-3.258,6.8931,0;-2.3875,6.3905,0;-1.831,8.8315,0;-1.402,6.2208,0;-3.258,3.888,0;-.2939,7.552,0;0,5.0104,0;-2.0008,7.846,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5589,5.1412,0;-4.5556,6.6406,0;.433,3.2604,0;-1.299,3.2604,0;-2.937,7.2765,0;-3.5802,7.2755,0;-2.2174,6.8607,0;-2.3238,8.9164,0;-1.3383,8.7466,0;-1.7462,9.3242,0;-.9093,6.1359,0;-1.4869,5.728,0;.433,4.7604,0;
Duplicates	ChEBI184790
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184790.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184790.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184790.sdf