CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180397_t0 (96250)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey MGIXHQSSTZKVOO-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 1.66

logP 2.8186

PSA 30.21

MR 47.6565

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.88275

PM7_Total_Energy_ev -1979.80953

PM7_Electronic_Energy_ev -10304.13146

PM7_Dipole_Debye 3.08187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.305

PM7_LUMO_Energy_ev -0.196

PM7_COSMO_Area_square_ang 213.8

PM7_COSMO_Volue_cubic_ang 216.27

PM7_Electron_Affinity_ev 0.196

PM7_Ionization_Energy_ev 9.305

PM7_Energy_Gap_ev 9.109

PM7_Global_Hardness_ev 4.5545

PM7_Global_Softness_ev 0.2195630694917115

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -1.138625

PM7_Electrophilicity_ev 2.4774673674387966

OPENEYE_Name 1-(3-furyl)-4-methyl-pent-3-en-1-one

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

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

InChI 1/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3,5-7H,4H2,1-2H3

InChI_3D 1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3,5-7H,4H2,1-2H3

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;d5;s7;s7;s5s6;d6;s2s3;s1;s2;s3;s5;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.7726,-2.6358,0;1.5883,-.8097,0;1.3594,-3.4456,0;.9516,-4.3586,0;2.3541,-3.3422,0;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;.2753,-2.6875,0;.4951,-4.1547,0;1.4081,-4.5625,0;.7477,-4.8151,0;2.4058,-3.8396,0;2.3024,-2.8449,0;2.8514,-3.2906,0;1.637,-1.9267,0;.7239,-1.5189,0;

Duplicates ChEBI180397_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180397_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180397_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180397_t0.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	MGIXHQSSTZKVOO-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	1.66
logP	2.8186
PSA	30.21
MR	47.6565
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.88275
PM7_Total_Energy_ev	-1979.80953
PM7_Electronic_Energy_ev	-10304.13146
PM7_Dipole_Debye	3.08187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.305
PM7_LUMO_Energy_ev	-0.196
PM7_COSMO_Area_square_ang	213.8
PM7_COSMO_Volue_cubic_ang	216.27
PM7_Electron_Affinity_ev	0.196
PM7_Ionization_Energy_ev	9.305
PM7_Energy_Gap_ev	9.109
PM7_Global_Hardness_ev	4.5545
PM7_Global_Softness_ev	0.2195630694917115
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-1.138625
PM7_Electrophilicity_ev	2.4774673674387966
OPENEYE_Name	1-(3-furyl)-4-methyl-pent-3-en-1-one
SMILES	c1cocc1C(=O)CC=C(C)C
Canonical_SMILES	CC(=CCC(=O)c1cocc1)C
InChI	1/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3,5-7H,4H2,1-2H3
InChI_3D	1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3,5-7H,4H2,1-2H3
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;d5;s7;s7;s5s6;d6;s2s3;s1;s2;s3;s5;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.7726,-2.6358,0;1.5883,-.8097,0;1.3594,-3.4456,0;.9516,-4.3586,0;2.3541,-3.3422,0;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;.2753,-2.6875,0;.4951,-4.1547,0;1.4081,-4.5625,0;.7477,-4.8151,0;2.4058,-3.8396,0;2.3024,-2.8449,0;2.8514,-3.2906,0;1.637,-1.9267,0;.7239,-1.5189,0;
Duplicates	ChEBI180397_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180397_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180397_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180397_t0.sdf