CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179655 (95616)

Formula C₉H₁₀O₂

MW 150.18

InChIKey JWRBBXQUYVJOLN-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 2

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 1.38

logP 2.2719

PSA 30.21

MR 43.42

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.57031

PM7_Total_Energy_ev -1829.60313

PM7_Electronic_Energy_ev -9282.89594

PM7_Dipole_Debye 4.72873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 187.98

PM7_COSMO_Volue_cubic_ang 191.79

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 2.601727973568282

OPENEYE_Name 2-(2-furyl)-3-methyl-but-2-enal

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

Canonical_SMILES O=CC(=C(C)C)c1ccco1

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

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

AuxInfo 1/0/N:8,9,1,2,3,5,7,6,4,10,11/E:(1,2)/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:s1;d1;d2;;s4s5;d6;s7;s7;d5;s3s4;s1;s2;s3;s5;s8;s8;s8;s9;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.007,.5893,0;2.2648,1.2595,0;2.4741,2.2373,0;1.7319,2.9075,0;3.4256,2.545,0;2.7977,-.3885,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.4827,.7432,0;1.3968,2.5364,0;2.067,3.2786,0;1.3608,3.2426,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;

Duplicates ChEBI179655

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179655.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179655.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179655.sdf

Formula	C₉H₁₀O₂
MW	150.18
InChIKey	JWRBBXQUYVJOLN-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	2
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	1.38
logP	2.2719
PSA	30.21
MR	43.42
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.57031
PM7_Total_Energy_ev	-1829.60313
PM7_Electronic_Energy_ev	-9282.89594
PM7_Dipole_Debye	4.72873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	187.98
PM7_COSMO_Volue_cubic_ang	191.79
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	2.601727973568282
OPENEYE_Name	2-(2-furyl)-3-methyl-but-2-enal
SMILES	c1cc(oc1)C(=C(C)C)C=O
Canonical_SMILES	O=CC(=C(C)C)c1ccco1
InChI	1/C9H10O2/c1-7(2)8(6-10)9-4-3-5-11-9/h3-6H,1-2H3
InChI_3D	1S/C9H10O2/c1-7(2)8(6-10)9-4-3-5-11-9/h3-6H,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,5,7,6,4,10,11/E:(1,2)/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:s1;d1;d2;;s4s5;d6;s7;s7;d5;s3s4;s1;s2;s3;s5;s8;s8;s8;s9;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.007,.5893,0;2.2648,1.2595,0;2.4741,2.2373,0;1.7319,2.9075,0;3.4256,2.545,0;2.7977,-.3885,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.4827,.7432,0;1.3968,2.5364,0;2.067,3.2786,0;1.3608,3.2426,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;
Duplicates	ChEBI179655
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179655.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179655.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179655.sdf