CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9860 (4518)

Formula C₁₀H₁₄O

MW 150.22

InChIKey LTTVJAQLCIHAFV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.1777

PSA 17.07

MR 45.422

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.09264

PM7_Total_Energy_ev -1711.60411

PM7_Electronic_Energy_ev -9835.76067

PM7_Dipole_Debye 4.06815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.877

PM7_LUMO_Energy_ev -0.302

PM7_COSMO_Area_square_ang 194.47

PM7_COSMO_Volue_cubic_ang 208.02

PM7_Electron_Affinity_ev 0.302

PM7_Ionization_Energy_ev 9.877

PM7_Energy_Gap_ev 9.575

PM7_Global_Hardness_ev 4.7875

PM7_Global_Softness_ev 0.20887728459530025

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -1.196875

PM7_Electrophilicity_ev 2.705275221932115

OPENEYE_Name (1~{R},5~{S})-1-isopropyl-4-methyl-bicyclo[3.1.0]hex-3-en-2-one

SMILES C1=C(C2CC2(C1=O)C(C)C)C

Canonical_SMILES CC1=CC(=O)[C@@]2([C@H]1C2)C(C)C

InChI 1/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3

InChI_3D 1S/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3/t8-,10+/m0/s1

AuxInfo 1/0/N:8,9,7,1,4,10,2,5,3,6,11/E:(1,2)/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;s3s4s5;s2;;;s6s8s9;d3;s1;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;.5879,.809,0;.5879,-.809,0;2.405,-.0001,0;1.5389,.5,0;1.5389,-.5,0;.2789,1.7601,0;2.6573,-3.0123,0;1.337,-2.5054,0;2.2506,-2.0987,0;.2789,-1.7601,0;-.5,0,0;2.7264,.3829,0;2.7264,-.3832,0;1.7423,.9568,0;.7545,1.9146,0;-.1966,1.6056,0;.1244,2.2356,0;2.2005,-3.2157,0;3.1141,-2.809,0;2.8606,-3.4691,0;1.5404,-2.9622,0;1.1337,-2.0486,0;.8802,-2.7088,0;2.7074,-1.8954,0;

Duplicates ChEBI9860

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9860.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9860.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9860.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	LTTVJAQLCIHAFV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.1777
PSA	17.07
MR	45.422
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.09264
PM7_Total_Energy_ev	-1711.60411
PM7_Electronic_Energy_ev	-9835.76067
PM7_Dipole_Debye	4.06815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.877
PM7_LUMO_Energy_ev	-0.302
PM7_COSMO_Area_square_ang	194.47
PM7_COSMO_Volue_cubic_ang	208.02
PM7_Electron_Affinity_ev	0.302
PM7_Ionization_Energy_ev	9.877
PM7_Energy_Gap_ev	9.575
PM7_Global_Hardness_ev	4.7875
PM7_Global_Softness_ev	0.20887728459530025
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-1.196875
PM7_Electrophilicity_ev	2.705275221932115
OPENEYE_Name	(1~{R},5~{S})-1-isopropyl-4-methyl-bicyclo[3.1.0]hex-3-en-2-one
SMILES	C1=C(C2CC2(C1=O)C(C)C)C
Canonical_SMILES	CC1=CC(=O)[C@@]2([C@H]1C2)C(C)C
InChI	1/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3
InChI_3D	1S/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3/t8-,10+/m0/s1
AuxInfo	1/0/N:8,9,7,1,4,10,2,5,3,6,11/E:(1,2)/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;s3s4s5;s2;;;s6s8s9;d3;s1;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;.5879,.809,0;.5879,-.809,0;2.405,-.0001,0;1.5389,.5,0;1.5389,-.5,0;.2789,1.7601,0;2.6573,-3.0123,0;1.337,-2.5054,0;2.2506,-2.0987,0;.2789,-1.7601,0;-.5,0,0;2.7264,.3829,0;2.7264,-.3832,0;1.7423,.9568,0;.7545,1.9146,0;-.1966,1.6056,0;.1244,2.2356,0;2.2005,-3.2157,0;3.1141,-2.809,0;2.8606,-3.4691,0;1.5404,-2.9622,0;1.1337,-2.0486,0;.8802,-2.7088,0;2.7074,-1.8954,0;
Duplicates	ChEBI9860
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9860.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9860.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9860.sdf