CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194184_s0 (107479)

Formula C₂₀H₂₇O₃

MW 315.43

InChIKey XMIWQNUYRMSNDU-FXIXSYLWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.8615

PSA 54.37

MR 95.9558

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.96248

PM7_Total_Energy_ev -3708.71337

PM7_Electronic_Energy_ev -27838.74522

PM7_Dipole_Debye 23.24805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.558

PM7_LUMO_Energy_ev 1.499

PM7_COSMO_Area_square_ang 376.38

PM7_COSMO_Volue_cubic_ang 429.02

PM7_Electron_Affinity_ev -1.499

PM7_Ionization_Energy_ev 4.558

PM7_Energy_Gap_ev 6.057

PM7_Global_Hardness_ev 3.0285

PM7_Global_Softness_ev 0.3301964668978042

PM7_Chemical_Potential_ev -1.5295

PM7_Electronigativity_ev 1.5295

PM7_Back_Donation_Energy_ev -0.757125

PM7_Electrophilicity_ev 0.3862258956579165

OPENEYE_Name (3~{R},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-cyclohexen-1-yl)nona-4,6,8-trienoate

SMILES C1(=C(C(CCC1=O)(C)C)C=CC(=CC=CC(C)CC(=O)[O-])C)C

Canonical_SMILES OC(=O)C[C@H](/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)C)C

InChI 1/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,15H,11-13H2,1-5H3,(H,22,23)/p-1/fC20H27O3/q-1

InChI_3D 1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,15H,11-13H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+/t15-/m0/s1

AuxInfo 1/1/N:15,18,14,16,17,6,7,8,5,4,11,12,19,9,20,1,2,3,10,13,22,21,23/E:(4,5)(22,23)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;s6;w6;s5w7;;s3;s11;s2s12;s1;s9;s13;s13;;s10;s8s18s19;s10;d3;d10;s4;s5;s6;s7;s8;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:-.8675,-.4975,0;-1.735,0,0;;-3.2493,-.8772,0;-3.2478,-1.8772,0;-3.2449,-3.8772,0;-4.1117,-3.3785,0;-3.2435,-4.8772,0;-4.1131,-2.3785,0;-3.3742,-7.1094,0;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-4.9799,-1.8797,0;-2.7195,.8296,0;-2.34,2.6473,0;-1.878,-4.5092,0;-2.8755,-6.2427,0;-2.3767,-5.3759,0;-2.8729,-7.9747,0;.8653,-.5013,0;-4.3742,-7.1109,0;-3.6826,-.6278,0;-2.8144,-2.1266,0;-2.8123,-3.6266,0;-4.5443,-3.6291,0;-3.6761,-5.1278,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-5.2292,-2.3131,0;-4.7305,-1.4463,0;-5.4132,-1.6303,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-2.3114,-4.2598,0;-1.4446,-4.7586,0;-1.6286,-4.0758,0;-3.3088,-5.9933,0;-2.4421,-6.4921,0;-1.9433,-5.6253,0;

Duplicates ChEBI194184_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194184_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194184_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194184_s0.sdf

Formula	C₂₀H₂₇O₃
MW	315.43
InChIKey	XMIWQNUYRMSNDU-FXIXSYLWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.8615
PSA	54.37
MR	95.9558
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.96248
PM7_Total_Energy_ev	-3708.71337
PM7_Electronic_Energy_ev	-27838.74522
PM7_Dipole_Debye	23.24805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.558
PM7_LUMO_Energy_ev	1.499
PM7_COSMO_Area_square_ang	376.38
PM7_COSMO_Volue_cubic_ang	429.02
PM7_Electron_Affinity_ev	-1.499
PM7_Ionization_Energy_ev	4.558
PM7_Energy_Gap_ev	6.057
PM7_Global_Hardness_ev	3.0285
PM7_Global_Softness_ev	0.3301964668978042
PM7_Chemical_Potential_ev	-1.5295
PM7_Electronigativity_ev	1.5295
PM7_Back_Donation_Energy_ev	-0.757125
PM7_Electrophilicity_ev	0.3862258956579165
OPENEYE_Name	(3~{R},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-cyclohexen-1-yl)nona-4,6,8-trienoate
SMILES	C1(=C(C(CCC1=O)(C)C)C=CC(=CC=CC(C)CC(=O)[O-])C)C
Canonical_SMILES	OC(=O)C[C@H](/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)C)C
InChI	1/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,15H,11-13H2,1-5H3,(H,22,23)/p-1/fC20H27O3/q-1
InChI_3D	1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,15H,11-13H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+/t15-/m0/s1
AuxInfo	1/1/N:15,18,14,16,17,6,7,8,5,4,11,12,19,9,20,1,2,3,10,13,22,21,23/E:(4,5)(22,23)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;s6;w6;s5w7;;s3;s11;s2s12;s1;s9;s13;s13;;s10;s8s18s19;s10;d3;d10;s4;s5;s6;s7;s8;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:-.8675,-.4975,0;-1.735,0,0;;-3.2493,-.8772,0;-3.2478,-1.8772,0;-3.2449,-3.8772,0;-4.1117,-3.3785,0;-3.2435,-4.8772,0;-4.1131,-2.3785,0;-3.3742,-7.1094,0;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-4.9799,-1.8797,0;-2.7195,.8296,0;-2.34,2.6473,0;-1.878,-4.5092,0;-2.8755,-6.2427,0;-2.3767,-5.3759,0;-2.8729,-7.9747,0;.8653,-.5013,0;-4.3742,-7.1109,0;-3.6826,-.6278,0;-2.8144,-2.1266,0;-2.8123,-3.6266,0;-4.5443,-3.6291,0;-3.6761,-5.1278,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-5.2292,-2.3131,0;-4.7305,-1.4463,0;-5.4132,-1.6303,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-2.3114,-4.2598,0;-1.4446,-4.7586,0;-1.6286,-4.0758,0;-3.3088,-5.9933,0;-2.4421,-6.4921,0;-1.9433,-5.6253,0;
Duplicates	ChEBI194184_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194184_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194184_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194184_s0.sdf