CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194183_s0 (107478)

Formula C₂₀H₂₉O₂

MW 301.45

InChIKey XTOYXKSKSDVOOD-KFISODTQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 5.6825

PSA 37.3

MR 95.7558

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.03521

PM7_Total_Energy_ev -3440.47965

PM7_Electronic_Energy_ev -26285.14188

PM7_Dipole_Debye 26.31842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.435

PM7_LUMO_Energy_ev 2.241

PM7_COSMO_Area_square_ang 373.63

PM7_COSMO_Volue_cubic_ang 425.5

PM7_Electron_Affinity_ev -2.241

PM7_Ionization_Energy_ev 4.435

PM7_Energy_Gap_ev 6.676

PM7_Global_Hardness_ev 3.338

PM7_Global_Softness_ev 0.2995805871779509

PM7_Chemical_Potential_ev -1.097

PM7_Electronigativity_ev 1.097

PM7_Back_Donation_Energy_ev -0.8345

PM7_Electrophilicity_ev 0.18025898741761534

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

SMILES C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(C)CC(=O)[O-])C

Canonical_SMILES OC(=O)C[C@H](/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C

InChI 1/C20H30O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,16H,7,10,13-14H2,1-5H3,(H,21,22)/p-1/fC20H29O2/q-1

InChI_3D 1S/C20H30O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,16H,7,10,13-14H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+/t16-/m0/s1

AuxInfo 1/1/N:15,18,14,16,17,5,11,6,7,10,4,3,12,19,8,20,2,1,9,13,21,22/E:(4,5)(21,22)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;s5;w5;s4w6;;s2;s10;s11;s1s12;s2;s8;s13;s13;;s9;s7s18s19;s9;d9;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:-1.735,0,0;-.8675,-.4975,0;-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;-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;.4925,.0863,0;.1701,-.4702,0;.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 ChEBI194183_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194183_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194183_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194183_s0.sdf

Formula	C₂₀H₂₉O₂
MW	301.45
InChIKey	XTOYXKSKSDVOOD-KFISODTQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	5.6825
PSA	37.3
MR	95.7558
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.03521
PM7_Total_Energy_ev	-3440.47965
PM7_Electronic_Energy_ev	-26285.14188
PM7_Dipole_Debye	26.31842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.435
PM7_LUMO_Energy_ev	2.241
PM7_COSMO_Area_square_ang	373.63
PM7_COSMO_Volue_cubic_ang	425.5
PM7_Electron_Affinity_ev	-2.241
PM7_Ionization_Energy_ev	4.435
PM7_Energy_Gap_ev	6.676
PM7_Global_Hardness_ev	3.338
PM7_Global_Softness_ev	0.2995805871779509
PM7_Chemical_Potential_ev	-1.097
PM7_Electronigativity_ev	1.097
PM7_Back_Donation_Energy_ev	-0.8345
PM7_Electrophilicity_ev	0.18025898741761534
OPENEYE_Name	(3~{R},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(C)CC(=O)[O-])C
Canonical_SMILES	OC(=O)C[C@H](/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C
InChI	1/C20H30O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,16H,7,10,13-14H2,1-5H3,(H,21,22)/p-1/fC20H29O2/q-1
InChI_3D	1S/C20H30O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,16H,7,10,13-14H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+/t16-/m0/s1
AuxInfo	1/1/N:15,18,14,16,17,5,11,6,7,10,4,3,12,19,8,20,2,1,9,13,21,22/E:(4,5)(21,22)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;s5;w5;s4w6;;s2;s10;s11;s1s12;s2;s8;s13;s13;;s9;s7s18s19;s9;d9;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:-1.735,0,0;-.8675,-.4975,0;-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;-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;.4925,.0863,0;.1701,-.4702,0;.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	ChEBI194183_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194183_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194183_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194183_s0.sdf