CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191495 (105292)

Formula C₉H₁₆O

MW 140.22

InChIKey QPULDJYQYDGZEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 10

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 0

XLogP3 0

XLogP 2.32

logP 2.7119

PSA 17.07

MR 45.103

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.76544

PM7_Total_Energy_ev -1616.75538

PM7_Electronic_Energy_ev -8186.12012

PM7_Dipole_Debye 2.99428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.773

PM7_LUMO_Energy_ev 0.591

PM7_COSMO_Area_square_ang 214.78

PM7_COSMO_Volue_cubic_ang 208.26

PM7_Electron_Affinity_ev -0.591

PM7_Ionization_Energy_ev 9.773

PM7_Energy_Gap_ev 10.364

PM7_Global_Hardness_ev 5.182

PM7_Global_Softness_ev 0.19297568506368198

PM7_Chemical_Potential_ev -4.591

PM7_Electronigativity_ev 4.591

PM7_Back_Donation_Energy_ev -1.2955

PM7_Electrophilicity_ev 2.033701370127364

OPENEYE_Name (~{E})-non-4-enal

SMILES C(=CCCCC)CCC=O

Canonical_SMILES CCCC/C=C/CCC=O

InChI 1/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3

InChI_3D 1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3/b6-5+

AuxInfo 1/0/N:4,8,9,6,2,1,5,7,3,10/rA:26nCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3s5;s4;s6s8;d3;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-.5,-.866,0;-1.5,2.5981,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;1,-3.4641,0;.5,-2.5981,0;-1,3.4641,0;.5,0,0;-1,-.866,0;-2,2.5981,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-.567,1.9821,0;-1.433,1.4821,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;

Duplicates ChEBI191495

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191495.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191495.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191495.sdf

Formula	C₉H₁₆O
MW	140.22
InChIKey	QPULDJYQYDGZEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	10
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	0
XLogP3	0
XLogP	2.32
logP	2.7119
PSA	17.07
MR	45.103
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.76544
PM7_Total_Energy_ev	-1616.75538
PM7_Electronic_Energy_ev	-8186.12012
PM7_Dipole_Debye	2.99428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.773
PM7_LUMO_Energy_ev	0.591
PM7_COSMO_Area_square_ang	214.78
PM7_COSMO_Volue_cubic_ang	208.26
PM7_Electron_Affinity_ev	-0.591
PM7_Ionization_Energy_ev	9.773
PM7_Energy_Gap_ev	10.364
PM7_Global_Hardness_ev	5.182
PM7_Global_Softness_ev	0.19297568506368198
PM7_Chemical_Potential_ev	-4.591
PM7_Electronigativity_ev	4.591
PM7_Back_Donation_Energy_ev	-1.2955
PM7_Electrophilicity_ev	2.033701370127364
OPENEYE_Name	(~{E})-non-4-enal
SMILES	C(=CCCCC)CCC=O
Canonical_SMILES	CCCC/C=C/CCC=O
InChI	1/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3
InChI_3D	1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3/b6-5+
AuxInfo	1/0/N:4,8,9,6,2,1,5,7,3,10/rA:26nCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3s5;s4;s6s8;d3;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-.5,-.866,0;-1.5,2.5981,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;1,-3.4641,0;.5,-2.5981,0;-1,3.4641,0;.5,0,0;-1,-.866,0;-2,2.5981,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-.567,1.9821,0;-1.433,1.4821,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;
Duplicates	ChEBI191495
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191495.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191495.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191495.sdf