CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177922 (94136)

Formula C₉H₁₂O₂

MW 152.19

InChIKey CWKYCXPGVIFXOH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

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 1.12

logP 2.1096

PSA 30.21

MR 43.261

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.30057

PM7_Total_Energy_ev -1857.82989

PM7_Electronic_Energy_ev -9432.59435

PM7_Dipole_Debye 3.4792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev 0.619

PM7_COSMO_Area_square_ang 203.49

PM7_COSMO_Volue_cubic_ang 199.89

PM7_Electron_Affinity_ev -0.619

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 9.483

PM7_Global_Hardness_ev 4.7415

PM7_Global_Softness_ev 0.21090372245070124

PM7_Chemical_Potential_ev -4.1225

PM7_Electronigativity_ev 4.1225

PM7_Back_Donation_Energy_ev -1.185375

PM7_Electrophilicity_ev 1.7921550405989666

OPENEYE_Name 4-(5-methyl-2-furyl)butan-2-one

SMILES c1cc(oc1C)CCC(=O)C

Canonical_SMILES CC(=O)CCc1ccc(o1)C

InChI 1/C9H12O2/c1-7(10)3-5-9-6-4-8(2)11-9/h4,6H,3,5H2,1-2H3

InChI_3D 1S/C9H12O2/c1-7(10)3-5-9-6-4-8(2)11-9/h4,6H,3,5H2,1-2H3

AuxInfo 1/0/N:7,6,9,1,8,2,5,3,4,10,11/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:s1;d1;d2;;s3;s5;s4;s5s8;d5;s3s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.1678,1.8749,0;-1.2577,1.2604,0;4.91,1.2047,0;2.2648,1.2595,0;3.2163,1.5672,0;4.377,2.8527,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;5.2451,1.5758,0;4.5749,.8336,0;5.2811,.8696,0;2.1109,1.7352,0;2.4186,.7837,0;3.3701,1.0914,0;3.0624,2.0429,0;

Duplicates ChEBI177922

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177922.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177922.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177922.sdf

Formula	C₉H₁₂O₂
MW	152.19
InChIKey	CWKYCXPGVIFXOH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
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	1.12
logP	2.1096
PSA	30.21
MR	43.261
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.30057
PM7_Total_Energy_ev	-1857.82989
PM7_Electronic_Energy_ev	-9432.59435
PM7_Dipole_Debye	3.4792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	0.619
PM7_COSMO_Area_square_ang	203.49
PM7_COSMO_Volue_cubic_ang	199.89
PM7_Electron_Affinity_ev	-0.619
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	9.483
PM7_Global_Hardness_ev	4.7415
PM7_Global_Softness_ev	0.21090372245070124
PM7_Chemical_Potential_ev	-4.1225
PM7_Electronigativity_ev	4.1225
PM7_Back_Donation_Energy_ev	-1.185375
PM7_Electrophilicity_ev	1.7921550405989666
OPENEYE_Name	4-(5-methyl-2-furyl)butan-2-one
SMILES	c1cc(oc1C)CCC(=O)C
Canonical_SMILES	CC(=O)CCc1ccc(o1)C
InChI	1/C9H12O2/c1-7(10)3-5-9-6-4-8(2)11-9/h4,6H,3,5H2,1-2H3
InChI_3D	1S/C9H12O2/c1-7(10)3-5-9-6-4-8(2)11-9/h4,6H,3,5H2,1-2H3
AuxInfo	1/0/N:7,6,9,1,8,2,5,3,4,10,11/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:s1;d1;d2;;s3;s5;s4;s5s8;d5;s3s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.1678,1.8749,0;-1.2577,1.2604,0;4.91,1.2047,0;2.2648,1.2595,0;3.2163,1.5672,0;4.377,2.8527,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;5.2451,1.5758,0;4.5749,.8336,0;5.2811,.8696,0;2.1109,1.7352,0;2.4186,.7837,0;3.3701,1.0914,0;3.0624,2.0429,0;
Duplicates	ChEBI177922
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177922.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177922.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177922.sdf