CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185546 (100169)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey NLSLPFHXVAAAEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 4

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 3.58

logP 3.8604

PSA 54.37

MR 94.1578

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.57298

PM7_Total_Energy_ev -3747.2108

PM7_Electronic_Energy_ev -31156.84336

PM7_Dipole_Debye 6.12333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.701

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 347.02

PM7_COSMO_Volue_cubic_ang 426.72

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 9.701

PM7_Energy_Gap_ev 9.434

PM7_Global_Hardness_ev 4.717

PM7_Global_Softness_ev 0.21199915200339198

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -1.17925

PM7_Electrophilicity_ev 2.6330566037735847

OPENEYE_Name (1~{R},4~{a}~{S},5~{S},8~{a}~{S})-5-[(~{E})-4-hydroxy-4-methyl-pent-2-enyl]-5,8~{a}-dimethyl-1,4,4~{a},6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde

SMILES C1=C(C(C2(CCCC(C2C1)(C)CC=CC(C)(C)O)C)C=O)C=O

Canonical_SMILES O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C/C=C/C(O)(C)C)C=O

InChI 1/C20H30O3/c1-18(2,23)9-5-10-19(3)11-6-12-20(4)16(14-22)15(13-21)7-8-17(19)20/h5,7,9,13-14,16-17,23H,6,8,10-12H2,1-4H3

InChI_3D 1S/C20H30O3/c1-18(2,23)9-5-10-19(3)11-6-12-20(4)16(14-22)15(13-21)7-8-17(19)20/h5,7,9,13-14,16-17,23H,6,8,10-12H2,1-4H3/b9-5+/t16-,17-,19+,20+/m0/s1

AuxInfo 1/0/N:17,18,16,15,4,8,1,7,5,19,10,9,3,6,2,11,12,20,14,13,21,22,23/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;;s1;;s8;s8;s2s6;s7;s9s11s12;s10s12;s13;s14;;;s4s14;s5s17s18;d3;d6;s20;s1;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;/rC:0,1.0057,0;;-.8653,-.5012,0;4.3656,3.6217,0;5.3507,3.4496,0;1.9909,-1.8399,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;1.9555,2.276,0;6.7594,3.575,0;5.2253,4.8582,0;3.724,2.8547,0;5.9923,4.2166,0;-1.732,-.0025,0;1.6476,-2.7791,0;6.6339,4.9836,0;-.4337,1.2544,0;-.8646,-1.0012,0;4.1939,4.0913,0;5.5224,2.98,0;2.4835,-1.7538,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5468,-.8811,0;2.1697,.7573,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;6.4385,3.1915,0;7.0802,3.9585,0;7.1429,3.2542,0;5.5461,5.2417,0;4.9045,4.4747,0;4.8418,5.179,0;4.1075,2.5339,0;3.3405,3.1755,0;7.1265,4.8976,0;

Duplicates ChEBI185546

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185546.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185546.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185546.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	NLSLPFHXVAAAEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	4
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	3.58
logP	3.8604
PSA	54.37
MR	94.1578
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.57298
PM7_Total_Energy_ev	-3747.2108
PM7_Electronic_Energy_ev	-31156.84336
PM7_Dipole_Debye	6.12333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.701
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	347.02
PM7_COSMO_Volue_cubic_ang	426.72
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	9.701
PM7_Energy_Gap_ev	9.434
PM7_Global_Hardness_ev	4.717
PM7_Global_Softness_ev	0.21199915200339198
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-1.17925
PM7_Electrophilicity_ev	2.6330566037735847
OPENEYE_Name	(1~{R},4~{a}~{S},5~{S},8~{a}~{S})-5-[(~{E})-4-hydroxy-4-methyl-pent-2-enyl]-5,8~{a}-dimethyl-1,4,4~{a},6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
SMILES	C1=C(C(C2(CCCC(C2C1)(C)CC=CC(C)(C)O)C)C=O)C=O
Canonical_SMILES	O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C/C=C/C(O)(C)C)C=O
InChI	1/C20H30O3/c1-18(2,23)9-5-10-19(3)11-6-12-20(4)16(14-22)15(13-21)7-8-17(19)20/h5,7,9,13-14,16-17,23H,6,8,10-12H2,1-4H3
InChI_3D	1S/C20H30O3/c1-18(2,23)9-5-10-19(3)11-6-12-20(4)16(14-22)15(13-21)7-8-17(19)20/h5,7,9,13-14,16-17,23H,6,8,10-12H2,1-4H3/b9-5+/t16-,17-,19+,20+/m0/s1
AuxInfo	1/0/N:17,18,16,15,4,8,1,7,5,19,10,9,3,6,2,11,12,20,14,13,21,22,23/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;;s1;;s8;s8;s2s6;s7;s9s11s12;s10s12;s13;s14;;;s4s14;s5s17s18;d3;d6;s20;s1;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;/rC:0,1.0057,0;;-.8653,-.5012,0;4.3656,3.6217,0;5.3507,3.4496,0;1.9909,-1.8399,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;1.9555,2.276,0;6.7594,3.575,0;5.2253,4.8582,0;3.724,2.8547,0;5.9923,4.2166,0;-1.732,-.0025,0;1.6476,-2.7791,0;6.6339,4.9836,0;-.4337,1.2544,0;-.8646,-1.0012,0;4.1939,4.0913,0;5.5224,2.98,0;2.4835,-1.7538,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5468,-.8811,0;2.1697,.7573,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;6.4385,3.1915,0;7.0802,3.9585,0;7.1429,3.2542,0;5.5461,5.2417,0;4.9045,4.4747,0;4.8418,5.179,0;4.1075,2.5339,0;3.3405,3.1755,0;7.1265,4.8976,0;
Duplicates	ChEBI185546
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185546.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185546.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185546.sdf