CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32585_s0 (10351)

Formula C₉H₁₆O₂

MW 156.22

InChIKey JVJFIQYAHPMBBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 1.6827

PSA 37.3

MR 46.2648

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.41253

PM7_Total_Energy_ev -1911.83396

PM7_Electronic_Energy_ev -9919.5127

PM7_Dipole_Debye 2.0702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.321

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 222.7

PM7_COSMO_Volue_cubic_ang 220.86

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 10.321

PM7_Energy_Gap_ev 9.566

PM7_Global_Hardness_ev 4.783

PM7_Global_Softness_ev 0.20907380305247752

PM7_Chemical_Potential_ev -5.538

PM7_Electronigativity_ev 5.538

PM7_Back_Donation_Energy_ev -1.19575

PM7_Electrophilicity_ev 3.206088647292494

OPENEYE_Name (~{Z},4~{R})-4-hydroxynon-2-enal

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

Canonical_SMILES CCCCC[C@H](/C=CC=O)O

InChI 1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3

InChI_3D 1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5-/t9-/m1/s1

AuxInfo 1/0/N:4,5,6,7,1,8,2,3,9,10,11/rA:27cCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:w1;s1;;s4;s5;s6;s7;s2s8;d3;s9;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;-.5,-.866,0;-.5,.866,0;3.5981,-1.9641,0;2.7321,-2.4641,0;1.866,-2.9641,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;-1.5,.866,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;3.8481,-2.3971,0;3.3481,-1.5311,0;4.0311,-1.7141,0;2.4821,-2.0311,0;2.9821,-2.8971,0;1.616,-2.5311,0;2.116,-3.3971,0;.567,-3.7141,0;1.25,-3.8971,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;-1.299,-1.9821,0;

Duplicates ChEBI32585_s0;ChEBI43219;ChEBI58967;ChEBI58968_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32585_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32585_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32585_s0.sdf

Formula	C₉H₁₆O₂
MW	156.22
InChIKey	JVJFIQYAHPMBBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	1.6827
PSA	37.3
MR	46.2648
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.41253
PM7_Total_Energy_ev	-1911.83396
PM7_Electronic_Energy_ev	-9919.5127
PM7_Dipole_Debye	2.0702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.321
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	222.7
PM7_COSMO_Volue_cubic_ang	220.86
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	10.321
PM7_Energy_Gap_ev	9.566
PM7_Global_Hardness_ev	4.783
PM7_Global_Softness_ev	0.20907380305247752
PM7_Chemical_Potential_ev	-5.538
PM7_Electronigativity_ev	5.538
PM7_Back_Donation_Energy_ev	-1.19575
PM7_Electrophilicity_ev	3.206088647292494
OPENEYE_Name	(~{Z},4~{R})-4-hydroxynon-2-enal
SMILES	C(=CC(CCCCC)O)C=O
Canonical_SMILES	CCCCC[C@H](/C=CC=O)O
InChI	1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3
InChI_3D	1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5-/t9-/m1/s1
AuxInfo	1/0/N:4,5,6,7,1,8,2,3,9,10,11/rA:27cCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:w1;s1;;s4;s5;s6;s7;s2s8;d3;s9;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;-.5,-.866,0;-.5,.866,0;3.5981,-1.9641,0;2.7321,-2.4641,0;1.866,-2.9641,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;-1.5,.866,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;3.8481,-2.3971,0;3.3481,-1.5311,0;4.0311,-1.7141,0;2.4821,-2.0311,0;2.9821,-2.8971,0;1.616,-2.5311,0;2.116,-3.3971,0;.567,-3.7141,0;1.25,-3.8971,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;-1.299,-1.9821,0;
Duplicates	ChEBI32585_s0;ChEBI43219;ChEBI58967;ChEBI58968_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32585_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32585_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32585_s0.sdf