CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186447 (100976)

Formula C₂₀H₂₂O

MW 278.39

InChIKey ASPHZFNJNFDRCT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 21

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.74

logP 5.211

PSA 17.07

MR 94.188

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.17261

PM7_Total_Energy_ev -3045.16263

PM7_Electronic_Energy_ev -18217.06589

PM7_Dipole_Debye 6.29683

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.293

PM7_LUMO_Energy_ev -1.479

PM7_COSMO_Area_square_ang 400.17

PM7_COSMO_Volue_cubic_ang 386.55

PM7_Electron_Affinity_ev 1.479

PM7_Ionization_Energy_ev 8.293

PM7_Energy_Gap_ev 6.814

PM7_Global_Hardness_ev 3.407

PM7_Global_Softness_ev 0.293513354857646

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -0.85175

PM7_Electrophilicity_ev 3.503521573231582

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E})-icosa-2,4,6,8,10,12,14,16,18-nonaenal

SMILES C(=CC=CC=CC=CC=CC)C=CC=CC=CC=CC=O

Canonical_SMILES C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O

InChI 1/C20H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-20H,1H3

InChI_3D 1S/C20H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-20H,1H3/b3-2+,5-4+,7-6+,9-8+,11-10+,13-12+,15-14+,17-16+,19-18+

AuxInfo 1/0/N:20,18,17,14,13,10,9,6,5,2,1,3,4,7,8,11,12,15,16,19,21/rA:43nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;w7;s6;w9;s8;w11;s10;w13;s12;w15;s14;w17;s16;s18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-2,-1.7321,0;-.5,2.5981,0;0,3.4641,0;-3,-1.7321,0;-3.5,-2.5981,0;-.5,4.3301,0;0,5.1962,0;-4.5,-2.5981,0;-5,-3.4641,0;-.5,6.0622,0;0,6.9282,0;-6,-3.4641,0;-6.5,-4.3301,0;-.5,7.7942,0;-7.5,-4.3301,0;-1.5,7.7942,0;.5,0,0;-.25,-1.299,0;-1,.866,0;.5,1.7321,0;-1.75,-.433,0;-1.75,-2.1651,0;-1,2.5981,0;.5,3.4641,0;-3.25,-1.299,0;-3.25,-3.0311,0;-1,4.3301,0;.5,5.1962,0;-4.75,-2.1651,0;-4.75,-3.8971,0;-1,6.0622,0;.5,6.9282,0;-6.25,-3.0311,0;-6.25,-4.7631,0;-.25,8.2272,0;-7.5,-3.8301,0;-7.5,-4.8301,0;-8,-4.3301,0;

Duplicates ChEBI186447

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186447.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186447.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186447.sdf

Formula	C₂₀H₂₂O
MW	278.39
InChIKey	ASPHZFNJNFDRCT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	21
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.74
logP	5.211
PSA	17.07
MR	94.188
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.17261
PM7_Total_Energy_ev	-3045.16263
PM7_Electronic_Energy_ev	-18217.06589
PM7_Dipole_Debye	6.29683
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.293
PM7_LUMO_Energy_ev	-1.479
PM7_COSMO_Area_square_ang	400.17
PM7_COSMO_Volue_cubic_ang	386.55
PM7_Electron_Affinity_ev	1.479
PM7_Ionization_Energy_ev	8.293
PM7_Energy_Gap_ev	6.814
PM7_Global_Hardness_ev	3.407
PM7_Global_Softness_ev	0.293513354857646
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-0.85175
PM7_Electrophilicity_ev	3.503521573231582
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E})-icosa-2,4,6,8,10,12,14,16,18-nonaenal
SMILES	C(=CC=CC=CC=CC=CC)C=CC=CC=CC=CC=O
Canonical_SMILES	C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O
InChI	1/C20H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-20H,1H3
InChI_3D	1S/C20H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-20H,1H3/b3-2+,5-4+,7-6+,9-8+,11-10+,13-12+,15-14+,17-16+,19-18+
AuxInfo	1/0/N:20,18,17,14,13,10,9,6,5,2,1,3,4,7,8,11,12,15,16,19,21/rA:43nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;w7;s6;w9;s8;w11;s10;w13;s12;w15;s14;w17;s16;s18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-2,-1.7321,0;-.5,2.5981,0;0,3.4641,0;-3,-1.7321,0;-3.5,-2.5981,0;-.5,4.3301,0;0,5.1962,0;-4.5,-2.5981,0;-5,-3.4641,0;-.5,6.0622,0;0,6.9282,0;-6,-3.4641,0;-6.5,-4.3301,0;-.5,7.7942,0;-7.5,-4.3301,0;-1.5,7.7942,0;.5,0,0;-.25,-1.299,0;-1,.866,0;.5,1.7321,0;-1.75,-.433,0;-1.75,-2.1651,0;-1,2.5981,0;.5,3.4641,0;-3.25,-1.299,0;-3.25,-3.0311,0;-1,4.3301,0;.5,5.1962,0;-4.75,-2.1651,0;-4.75,-3.8971,0;-1,6.0622,0;.5,6.9282,0;-6.25,-3.0311,0;-6.25,-4.7631,0;-.25,8.2272,0;-7.5,-3.8301,0;-7.5,-4.8301,0;-8,-4.3301,0;
Duplicates	ChEBI186447
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186447.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186447.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186447.sdf