CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183591 (98395)

Formula C₁₈H₃₀O

MW 262.43

InChIKey TUCMDDWTBVMRTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 13

Unbranched_Chain 19

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 5.46

logP 5.7748

PSA 17.07

MR 87.418

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.24257

PM7_Total_Energy_ev -2910.89532

PM7_Electronic_Energy_ev -22332.59019

PM7_Dipole_Debye 3.08506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.579

PM7_LUMO_Energy_ev 0.658

PM7_COSMO_Area_square_ang 339.07

PM7_COSMO_Volue_cubic_ang 409.68

PM7_Electron_Affinity_ev -0.658

PM7_Ionization_Energy_ev 9.579

PM7_Energy_Gap_ev 10.237

PM7_Global_Hardness_ev 5.1185

PM7_Global_Softness_ev 0.19536973722770343

PM7_Chemical_Potential_ev -4.4605

PM7_Electronigativity_ev 4.4605

PM7_Back_Donation_Energy_ev -1.279625

PM7_Electrophilicity_ev 1.9435440314545276

OPENEYE_Name (9~{E},12~{E},15~{E})-octadeca-9,12,15-trienal

SMILES C(=CCC=CCCCCCCCC=O)CC=CCC

Canonical_SMILES O=CCCCCCCC/C=C/C/C=C/C/C=C/CC

InChI 1/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3

InChI_3D 1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3/b4-3+,7-6+,10-9+

AuxInfo 1/0/N:8,11,5,3,9,1,2,10,4,6,12,14,16,18,17,15,13,7,19/rA:49nCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s8;s6;s7;s12;s13;s14;s15;s16s17;d7;s1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4,-10.3923,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;3.5,-9.5263,0;1,-5.1962,0;3,-8.6603,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;3.5,-11.2583,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;4.5,-10.3923,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;

Duplicates ChEBI183591;ChEBI186996

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183591.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183591.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183591.sdf

Formula	C₁₈H₃₀O
MW	262.43
InChIKey	TUCMDDWTBVMRTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	13
Unbranched_Chain	19
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	5.46
logP	5.7748
PSA	17.07
MR	87.418
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.24257
PM7_Total_Energy_ev	-2910.89532
PM7_Electronic_Energy_ev	-22332.59019
PM7_Dipole_Debye	3.08506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.579
PM7_LUMO_Energy_ev	0.658
PM7_COSMO_Area_square_ang	339.07
PM7_COSMO_Volue_cubic_ang	409.68
PM7_Electron_Affinity_ev	-0.658
PM7_Ionization_Energy_ev	9.579
PM7_Energy_Gap_ev	10.237
PM7_Global_Hardness_ev	5.1185
PM7_Global_Softness_ev	0.19536973722770343
PM7_Chemical_Potential_ev	-4.4605
PM7_Electronigativity_ev	4.4605
PM7_Back_Donation_Energy_ev	-1.279625
PM7_Electrophilicity_ev	1.9435440314545276
OPENEYE_Name	(9~{E},12~{E},15~{E})-octadeca-9,12,15-trienal
SMILES	C(=CCC=CCCCCCCCC=O)CC=CCC
Canonical_SMILES	O=CCCCCCCC/C=C/C/C=C/C/C=C/CC
InChI	1/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3
InChI_3D	1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3/b4-3+,7-6+,10-9+
AuxInfo	1/0/N:8,11,5,3,9,1,2,10,4,6,12,14,16,18,17,15,13,7,19/rA:49nCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s8;s6;s7;s12;s13;s14;s15;s16s17;d7;s1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4,-10.3923,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;3.5,-9.5263,0;1,-5.1962,0;3,-8.6603,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;3.5,-11.2583,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;4.5,-10.3923,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;
Duplicates	ChEBI183591;ChEBI186996
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183591.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183591.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183591.sdf