CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180442 (96290)

Formula C₉H₁₄O₂

MW 154.21

InChIKey JVDFOBAEQVATET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 1.8909

PSA 34.14

MR 45.303

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.95084

PM7_Total_Energy_ev -1885.08844

PM7_Electronic_Energy_ev -9412.9986

PM7_Dipole_Debye 0.23988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.287

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 217.05

PM7_COSMO_Volue_cubic_ang 211.33

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 10.287

PM7_Energy_Gap_ev 9.232

PM7_Global_Hardness_ev 4.616

PM7_Global_Softness_ev 0.21663778162911612

PM7_Chemical_Potential_ev -5.671

PM7_Electronigativity_ev 5.671

PM7_Back_Donation_Energy_ev -1.154

PM7_Electrophilicity_ev 3.4835616334488733

OPENEYE_Name (~{E})-non-3-ene-2,5-dione

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

Canonical_SMILES CCCCC(=O)/C=C/C(=O)C

InChI 1/C9H14O2/c1-3-4-5-9(11)7-6-8(2)10/h6-7H,3-5H2,1-2H3

InChI_3D 1S/C9H14O2/c1-3-4-5-9(11)7-6-8(2)10/h6-7H,3-5H2,1-2H3/b7-6+

AuxInfo 1/0/N:6,5,8,9,7,1,2,3,4,10,11/rA:25nCCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s1;s2;s3;;s4;s6;s7s8;d3;d4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-2.7321,-2.4641,0;-.5,-2.5981,0;-1.866,-2.9641,0;-1,-3.4641,0;-1.5,.866,0;1,-1.7321,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.9821,-2.8971,0;-2.4821,-2.0311,0;-3.1651,-2.2141,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.616,-2.5311,0;-2.116,-3.3971,0;-1.25,-3.8971,0;-.567,-3.7141,0;

Duplicates ChEBI180442;ChEBI180443

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180442.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180442.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180442.sdf

Formula	C₉H₁₄O₂
MW	154.21
InChIKey	JVDFOBAEQVATET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	1.8909
PSA	34.14
MR	45.303
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.95084
PM7_Total_Energy_ev	-1885.08844
PM7_Electronic_Energy_ev	-9412.9986
PM7_Dipole_Debye	0.23988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.287
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	217.05
PM7_COSMO_Volue_cubic_ang	211.33
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	10.287
PM7_Energy_Gap_ev	9.232
PM7_Global_Hardness_ev	4.616
PM7_Global_Softness_ev	0.21663778162911612
PM7_Chemical_Potential_ev	-5.671
PM7_Electronigativity_ev	5.671
PM7_Back_Donation_Energy_ev	-1.154
PM7_Electrophilicity_ev	3.4835616334488733
OPENEYE_Name	(~{E})-non-3-ene-2,5-dione
SMILES	C(=CC(=O)CCCC)C(=O)C
Canonical_SMILES	CCCCC(=O)/C=C/C(=O)C
InChI	1/C9H14O2/c1-3-4-5-9(11)7-6-8(2)10/h6-7H,3-5H2,1-2H3
InChI_3D	1S/C9H14O2/c1-3-4-5-9(11)7-6-8(2)10/h6-7H,3-5H2,1-2H3/b7-6+
AuxInfo	1/0/N:6,5,8,9,7,1,2,3,4,10,11/rA:25nCCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s1;s2;s3;;s4;s6;s7s8;d3;d4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-2.7321,-2.4641,0;-.5,-2.5981,0;-1.866,-2.9641,0;-1,-3.4641,0;-1.5,.866,0;1,-1.7321,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.9821,-2.8971,0;-2.4821,-2.0311,0;-3.1651,-2.2141,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.616,-2.5311,0;-2.116,-3.3971,0;-1.25,-3.8971,0;-.567,-3.7141,0;
Duplicates	ChEBI180442;ChEBI180443
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180442.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180442.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180442.sdf