CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180397_t1 (96251)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey XEYCZVQIOJGCNL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

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 2.3

logP 2.6745

PSA 30.21

MR 47.6565

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.41108

PM7_Total_Energy_ev -1979.61834

PM7_Electronic_Energy_ev -10294.8559

PM7_Dipole_Debye 2.90213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.694

PM7_LUMO_Energy_ev -0.391

PM7_COSMO_Area_square_ang 213.44

PM7_COSMO_Volue_cubic_ang 217.12

PM7_Electron_Affinity_ev 0.391

PM7_Ionization_Energy_ev 9.694

PM7_Energy_Gap_ev 9.303

PM7_Global_Hardness_ev 4.6515

PM7_Global_Softness_ev 0.21498441363001183

PM7_Chemical_Potential_ev -5.0425

PM7_Electronigativity_ev 5.0425

PM7_Back_Donation_Energy_ev -1.162875

PM7_Electrophilicity_ev 2.733183516070085

OPENEYE_Name (~{E})-1-(3-furyl)-4-methyl-pent-2-en-1-one

SMILES c1cocc1C(=O)C=CC(C)C

Canonical_SMILES CC(/C=C/C(=O)c1cocc1)C

InChI 1/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3-8H,1-2H3

InChI_3D 1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3-8H,1-2H3/b4-3+

AuxInfo 1/0/N:8,9,5,10,1,2,3,7,4,6,11,12/E:(1,2)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1d3;;s4;s5;s7;s7;w5s6;d6;s2s3;s1;s2;s3;s5;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.7673,-2.5325,0;1.5883,-.8097,0;1.3594,-3.4456,0;2.2725,-3.8534,0;.4464,-3.0377,0;1.1805,-1.7228,0;2.583,-.7064,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.2646,-2.4808,0;1.1555,-3.9021,0;2.4764,-3.3969,0;2.0686,-4.3099,0;2.729,-4.0573,0;.2425,-3.4942,0;.6503,-2.5812,0;-.0101,-2.8338,0;.6831,-1.7744,0;

Duplicates ChEBI180397_t1;ChEBI180404

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180397_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180397_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180397_t1.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	XEYCZVQIOJGCNL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
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	2.3
logP	2.6745
PSA	30.21
MR	47.6565
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.41108
PM7_Total_Energy_ev	-1979.61834
PM7_Electronic_Energy_ev	-10294.8559
PM7_Dipole_Debye	2.90213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.694
PM7_LUMO_Energy_ev	-0.391
PM7_COSMO_Area_square_ang	213.44
PM7_COSMO_Volue_cubic_ang	217.12
PM7_Electron_Affinity_ev	0.391
PM7_Ionization_Energy_ev	9.694
PM7_Energy_Gap_ev	9.303
PM7_Global_Hardness_ev	4.6515
PM7_Global_Softness_ev	0.21498441363001183
PM7_Chemical_Potential_ev	-5.0425
PM7_Electronigativity_ev	5.0425
PM7_Back_Donation_Energy_ev	-1.162875
PM7_Electrophilicity_ev	2.733183516070085
OPENEYE_Name	(~{E})-1-(3-furyl)-4-methyl-pent-2-en-1-one
SMILES	c1cocc1C(=O)C=CC(C)C
Canonical_SMILES	CC(/C=C/C(=O)c1cocc1)C
InChI	1/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3-8H,1-2H3
InChI_3D	1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3-8H,1-2H3/b4-3+
AuxInfo	1/0/N:8,9,5,10,1,2,3,7,4,6,11,12/E:(1,2)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1d3;;s4;s5;s7;s7;w5s6;d6;s2s3;s1;s2;s3;s5;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.7673,-2.5325,0;1.5883,-.8097,0;1.3594,-3.4456,0;2.2725,-3.8534,0;.4464,-3.0377,0;1.1805,-1.7228,0;2.583,-.7064,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.2646,-2.4808,0;1.1555,-3.9021,0;2.4764,-3.3969,0;2.0686,-4.3099,0;2.729,-4.0573,0;.2425,-3.4942,0;.6503,-2.5812,0;-.0101,-2.8338,0;.6831,-1.7744,0;
Duplicates	ChEBI180397_t1;ChEBI180404
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180397_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180397_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180397_t1.sdf