CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4973 (2087)

Formula C₁₇H₂₂O

MW 242.36

InChIKey UQEBOJRXTNLPKZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 14

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 6.23

logP 4.0551

PSA 17.07

MR 79.409

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.0922

PM7_Total_Energy_ev -2677.26058

PM7_Electronic_Energy_ev -18206.2172

PM7_Dipole_Debye 3.38587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.035

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 320.2

PM7_COSMO_Volue_cubic_ang 361.2

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 10.035

PM7_Energy_Gap_ev 9.317

PM7_Global_Hardness_ev 4.6585

PM7_Global_Softness_ev 0.2146613716861651

PM7_Chemical_Potential_ev -5.3765

PM7_Electronigativity_ev 5.3765

PM7_Back_Donation_Energy_ev -1.164625

PM7_Electrophilicity_ev 3.102581544488569

OPENEYE_Name (9~{Z})-heptadeca-1,9-dien-4,6-diyn-3-one

SMILES C(#CC(=O)C=C)C#CCC=CCCCCCCC

Canonical_SMILES CCCCCCC/C=CCC#CC#CC(=O)C=C

InChI 1/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3

InChI_3D 1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10-

AuxInfo 1/0/N:10,5,13,6,15,17,16,14,12,8,7,11,4,2,1,3,9,18/rA:40nCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;d5;;w7;s3s6;;s4s7;s8;s10;s12;s13;s14;s15s16;d9;s5;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;1,0,0;-1,0,0;2,0,0;-3.5,.866,0;-2.5,.866,0;3,-1,0;2.134,-1.5,0;-2,0,0;2.134,-8.5,0;3,0,0;2.134,-2.5,0;2.134,-7.5,0;2.134,-3.5,0;2.134,-6.5,0;2.134,-4.5,0;2.134,-5.5,0;-2.5,-.866,0;-3.75,1.299,0;-3.75,.433,0;-2.25,1.299,0;3.433,-1.25,0;1.701,-1.25,0;2.634,-8.5,0;1.634,-8.5,0;2.134,-9,0;3.5,0,0;3,.5,0;2.634,-2.5,0;1.634,-2.5,0;1.634,-7.5,0;2.634,-7.5,0;2.634,-3.5,0;1.634,-3.5,0;1.634,-6.5,0;2.634,-6.5,0;2.634,-4.5,0;1.634,-4.5,0;1.634,-5.5,0;2.634,-5.5,0;

Duplicates ChEBI4973

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4973.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4973.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4973.sdf

Formula	C₁₇H₂₂O
MW	242.36
InChIKey	UQEBOJRXTNLPKZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	14
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	6.23
logP	4.0551
PSA	17.07
MR	79.409
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.0922
PM7_Total_Energy_ev	-2677.26058
PM7_Electronic_Energy_ev	-18206.2172
PM7_Dipole_Debye	3.38587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.035
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	320.2
PM7_COSMO_Volue_cubic_ang	361.2
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	10.035
PM7_Energy_Gap_ev	9.317
PM7_Global_Hardness_ev	4.6585
PM7_Global_Softness_ev	0.2146613716861651
PM7_Chemical_Potential_ev	-5.3765
PM7_Electronigativity_ev	5.3765
PM7_Back_Donation_Energy_ev	-1.164625
PM7_Electrophilicity_ev	3.102581544488569
OPENEYE_Name	(9~{Z})-heptadeca-1,9-dien-4,6-diyn-3-one
SMILES	C(#CC(=O)C=C)C#CCC=CCCCCCCC
Canonical_SMILES	CCCCCCC/C=CCC#CC#CC(=O)C=C
InChI	1/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3
InChI_3D	1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10-
AuxInfo	1/0/N:10,5,13,6,15,17,16,14,12,8,7,11,4,2,1,3,9,18/rA:40nCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;d5;;w7;s3s6;;s4s7;s8;s10;s12;s13;s14;s15s16;d9;s5;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;1,0,0;-1,0,0;2,0,0;-3.5,.866,0;-2.5,.866,0;3,-1,0;2.134,-1.5,0;-2,0,0;2.134,-8.5,0;3,0,0;2.134,-2.5,0;2.134,-7.5,0;2.134,-3.5,0;2.134,-6.5,0;2.134,-4.5,0;2.134,-5.5,0;-2.5,-.866,0;-3.75,1.299,0;-3.75,.433,0;-2.25,1.299,0;3.433,-1.25,0;1.701,-1.25,0;2.634,-8.5,0;1.634,-8.5,0;2.134,-9,0;3.5,0,0;3,.5,0;2.634,-2.5,0;1.634,-2.5,0;1.634,-7.5,0;2.634,-7.5,0;2.634,-3.5,0;1.634,-3.5,0;1.634,-6.5,0;2.634,-6.5,0;2.634,-4.5,0;1.634,-4.5,0;1.634,-5.5,0;2.634,-5.5,0;
Duplicates	ChEBI4973
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4973.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4973.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4973.sdf