CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179654 (95615)

Formula C₉H₁₀O₂

MW 150.18

InChIKey UCPFCQBLYDXPTR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.2719

PSA 30.21

MR 43.42

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.41628

PM7_Total_Energy_ev -1829.42739

PM7_Electronic_Energy_ev -9160.03469

PM7_Dipole_Debye 2.82461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 190.52

PM7_COSMO_Volue_cubic_ang 193.6

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 3.12472131147541

OPENEYE_Name (2~{E})-2-(2-furylmethylene)butanal

SMILES c1cc(oc1)C=C(C=O)CC

Canonical_SMILES CC/C(=Cc1ccco1)/C=O

InChI 1/C9H10O2/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3

InChI_3D 1S/C9H10O2/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3/b8-6+

AuxInfo 1/0/N:8,9,1,2,3,5,6,7,4,10,11/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:s1;d1;d2;s4;;w5s6;;s7s8;d6;s3s4;s1;s2;s3;s5;s6;s8;s8;s8;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;1.7319,2.9075,0;2.4741,2.2373,0;4.377,2.8527,0;3.4256,2.545,0;1.9411,3.8854,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6359,.9244,0;1.2561,2.7537,0;4.5309,2.377,0;4.2232,3.3285,0;4.8528,3.0065,0;3.5794,2.0693,0;3.2717,3.0208,0;

Duplicates ChEBI179654

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179654.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179654.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179654.sdf

Formula	C₉H₁₀O₂
MW	150.18
InChIKey	UCPFCQBLYDXPTR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.2719
PSA	30.21
MR	43.42
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.41628
PM7_Total_Energy_ev	-1829.42739
PM7_Electronic_Energy_ev	-9160.03469
PM7_Dipole_Debye	2.82461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	190.52
PM7_COSMO_Volue_cubic_ang	193.6
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	3.12472131147541
OPENEYE_Name	(2~{E})-2-(2-furylmethylene)butanal
SMILES	c1cc(oc1)C=C(C=O)CC
Canonical_SMILES	CC/C(=Cc1ccco1)/C=O
InChI	1/C9H10O2/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3
InChI_3D	1S/C9H10O2/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3/b8-6+
AuxInfo	1/0/N:8,9,1,2,3,5,6,7,4,10,11/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:s1;d1;d2;s4;;w5s6;;s7s8;d6;s3s4;s1;s2;s3;s5;s6;s8;s8;s8;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;1.7319,2.9075,0;2.4741,2.2373,0;4.377,2.8527,0;3.4256,2.545,0;1.9411,3.8854,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6359,.9244,0;1.2561,2.7537,0;4.5309,2.377,0;4.2232,3.3285,0;4.8528,3.0065,0;3.5794,2.0693,0;3.2717,3.0208,0;
Duplicates	ChEBI179654
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179654.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179654.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179654.sdf