CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48697_s0 (14092)

Formula C₁₀H₁₆O

MW 152.24

InChIKey OGCGGWYLHSJRFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

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 1.69

logP 2.5678

PSA 17.07

MR 47.536

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.63795

PM7_Total_Energy_ev -1739.61318

PM7_Electronic_Energy_ev -10252.34549

PM7_Dipole_Debye 3.34733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev 0.668

PM7_COSMO_Area_square_ang 198.59

PM7_COSMO_Volue_cubic_ang 217.41

PM7_Electron_Affinity_ev -0.668

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 9.916

PM7_Global_Hardness_ev 4.958

PM7_Global_Softness_ev 0.20169423154497781

PM7_Chemical_Potential_ev -4.29

PM7_Electronigativity_ev 4.29

PM7_Back_Donation_Energy_ev -1.2395

PM7_Electrophilicity_ev 1.8560004033884632

OPENEYE_Name 2-[(1~{S})-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde

SMILES C1=C(C(C(C1)CC=O)(C)C)C

Canonical_SMILES O=CC[C@@H]1CC=C(C1(C)C)C

InChI 1/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3

InChI_3D 1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3/t9-/m0/s1

AuxInfo 1/0/N:7,8,9,1,4,10,3,2,5,6,11/E:(2,3)/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s2s5;s2;s6;s6;s3s5;d3;s1;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;-1.0014,0,0;1.3376,3.5879,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.0319,-1.4144,0;-2.9071,.2411,0;-2.185,2.4662,0;.6691,2.8442,0;1.0277,4.5387,0;.2934,-.4048,0;1.8267,3.4844,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-1.6278,-1.7088,0;-2.3263,-1.8185,0;-2.436,-1.12,0;-2.704,-.2158,0;-3.364,.038,0;-3.1101,.698,0;-1.7524,2.7168,0;-2.4356,2.8989,0;-2.6177,2.2156,0;1.041,2.5099,0;.2972,3.1784,0;

Duplicates ChEBI48697_s0;ChEBI49150

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48697_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48697_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48697_s0.sdf

Formula	C₁₀H₁₆O
MW	152.24
InChIKey	OGCGGWYLHSJRFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
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	1.69
logP	2.5678
PSA	17.07
MR	47.536
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.63795
PM7_Total_Energy_ev	-1739.61318
PM7_Electronic_Energy_ev	-10252.34549
PM7_Dipole_Debye	3.34733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	0.668
PM7_COSMO_Area_square_ang	198.59
PM7_COSMO_Volue_cubic_ang	217.41
PM7_Electron_Affinity_ev	-0.668
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	9.916
PM7_Global_Hardness_ev	4.958
PM7_Global_Softness_ev	0.20169423154497781
PM7_Chemical_Potential_ev	-4.29
PM7_Electronigativity_ev	4.29
PM7_Back_Donation_Energy_ev	-1.2395
PM7_Electrophilicity_ev	1.8560004033884632
OPENEYE_Name	2-[(1~{S})-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde
SMILES	C1=C(C(C(C1)CC=O)(C)C)C
Canonical_SMILES	O=CC[C@@H]1CC=C(C1(C)C)C
InChI	1/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3
InChI_3D	1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3/t9-/m0/s1
AuxInfo	1/0/N:7,8,9,1,4,10,3,2,5,6,11/E:(2,3)/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s2s5;s2;s6;s6;s3s5;d3;s1;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;-1.0014,0,0;1.3376,3.5879,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.0319,-1.4144,0;-2.9071,.2411,0;-2.185,2.4662,0;.6691,2.8442,0;1.0277,4.5387,0;.2934,-.4048,0;1.8267,3.4844,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-1.6278,-1.7088,0;-2.3263,-1.8185,0;-2.436,-1.12,0;-2.704,-.2158,0;-3.364,.038,0;-3.1101,.698,0;-1.7524,2.7168,0;-2.4356,2.8989,0;-2.6177,2.2156,0;1.041,2.5099,0;.2972,3.1784,0;
Duplicates	ChEBI48697_s0;ChEBI49150
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48697_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48697_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48697_s0.sdf