CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178981 (95038)

Formula C₈H₈O₂

MW 136.15

InChIKey XYYLGSWUPMPWLD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 4

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 1.5

logP 1.8001

PSA 30.21

MR 38.772

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.3161

PM7_Total_Energy_ev -1679.659

PM7_Electronic_Energy_ev -7564.69371

PM7_Dipole_Debye 3.98613

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 180.01

PM7_COSMO_Volue_cubic_ang 169.86

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -5.0085

PM7_Electronigativity_ev 5.0085

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 3.1446749717939073

OPENEYE_Name (~{E})-3-(5-methyl-2-furyl)prop-2-enal

SMILES c1cc(oc1C=CC=O)C

Canonical_SMILES Cc1ccc(o1)/C=C/C=O

InChI 1/C8H8O2/c1-7-4-5-8(10-7)3-2-6-9/h2-6H,1H3

InChI_3D 1S/C8H8O2/c1-7-4-5-8(10-7)3-2-6-9/h2-6H,1H3/b3-2+

AuxInfo 1/0/N:8,6,5,2,1,7,4,3,9,10/rA:18nCCCCCCCCOOHHHHHHHH/rB:s1;d1;d2;s3;w5;s6;s4;d7;s3s4;s1;s2;s5;s6;s7;s8;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.0006,.591,0;-2.9517,.8996,0;2.2648,1.2595,0;-3.1601,1.8777,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.3618,1.7495,0;-1.8964,.102,0;-3.3232,.5649,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;

Duplicates ChEBI178981

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178981.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178981.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178981.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	XYYLGSWUPMPWLD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	4
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	1.5
logP	1.8001
PSA	30.21
MR	38.772
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.3161
PM7_Total_Energy_ev	-1679.659
PM7_Electronic_Energy_ev	-7564.69371
PM7_Dipole_Debye	3.98613
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	180.01
PM7_COSMO_Volue_cubic_ang	169.86
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-5.0085
PM7_Electronigativity_ev	5.0085
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	3.1446749717939073
OPENEYE_Name	(~{E})-3-(5-methyl-2-furyl)prop-2-enal
SMILES	c1cc(oc1C=CC=O)C
Canonical_SMILES	Cc1ccc(o1)/C=C/C=O
InChI	1/C8H8O2/c1-7-4-5-8(10-7)3-2-6-9/h2-6H,1H3
InChI_3D	1S/C8H8O2/c1-7-4-5-8(10-7)3-2-6-9/h2-6H,1H3/b3-2+
AuxInfo	1/0/N:8,6,5,2,1,7,4,3,9,10/rA:18nCCCCCCCCOOHHHHHHHH/rB:s1;d1;d2;s3;w5;s6;s4;d7;s3s4;s1;s2;s5;s6;s7;s8;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.0006,.591,0;-2.9517,.8996,0;2.2648,1.2595,0;-3.1601,1.8777,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.3618,1.7495,0;-1.8964,.102,0;-3.3232,.5649,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;
Duplicates	ChEBI178981
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178981.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178981.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178981.sdf