CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48713_s0 (14099)

Formula C₁₁H₁₆O

MW 164.25

InChIKey JCZADWGNQITWFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

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 2.01

logP 2.7339

PSA 17.07

MR 51.869

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.81963

PM7_Total_Energy_ev -1861.68866

PM7_Electronic_Energy_ev -11375.90313

PM7_Dipole_Debye 2.65587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.305

PM7_LUMO_Energy_ev -0.351

PM7_COSMO_Area_square_ang 206.95

PM7_COSMO_Volue_cubic_ang 233.68

PM7_Electron_Affinity_ev 0.351

PM7_Ionization_Energy_ev 9.305

PM7_Energy_Gap_ev 8.954

PM7_Global_Hardness_ev 4.477

PM7_Global_Softness_ev 0.2233638597274961

PM7_Chemical_Potential_ev -4.828

PM7_Electronigativity_ev 4.828

PM7_Back_Donation_Energy_ev -1.11925

PM7_Electrophilicity_ev 2.603259325441144

OPENEYE_Name 2-[(1~{R})-2,2,3-trimethylcyclopent-3-en-1-yl]prop-2-enal

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

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

InChI 1/C11H16O/c1-8(7-12)10-6-5-9(2)11(10,3)4/h5,7,10H,1,6H2,2-4H3

InChI_3D 1S/C11H16O/c1-8(7-12)10-6-5-9(2)11(10,3)4/h5,7,10H,1,6H2,2-4H3/t10-/m0/s1

AuxInfo 1/0/N:3,9,10,11,1,6,4,5,2,7,8,12/E:(3,4)/rA:28cCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1;s5s6;s2s7;s2;s8;s8;d4;s1;s3;s3;s4;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;-1.0014,0,0;.3592,3.7949,0;1.6474,2.6371,0;.6691,2.8442,0;.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;2.3159,3.3809,0;.2934,-.4048,0;.6935,4.1668,0;-.1299,3.8984,0;1.8024,2.1617,0;.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;

Duplicates ChEBI48713_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48713_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48713_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48713_s0.sdf

Formula	C₁₁H₁₆O
MW	164.25
InChIKey	JCZADWGNQITWFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
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	2.01
logP	2.7339
PSA	17.07
MR	51.869
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.81963
PM7_Total_Energy_ev	-1861.68866
PM7_Electronic_Energy_ev	-11375.90313
PM7_Dipole_Debye	2.65587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.305
PM7_LUMO_Energy_ev	-0.351
PM7_COSMO_Area_square_ang	206.95
PM7_COSMO_Volue_cubic_ang	233.68
PM7_Electron_Affinity_ev	0.351
PM7_Ionization_Energy_ev	9.305
PM7_Energy_Gap_ev	8.954
PM7_Global_Hardness_ev	4.477
PM7_Global_Softness_ev	0.2233638597274961
PM7_Chemical_Potential_ev	-4.828
PM7_Electronigativity_ev	4.828
PM7_Back_Donation_Energy_ev	-1.11925
PM7_Electrophilicity_ev	2.603259325441144
OPENEYE_Name	2-[(1~{R})-2,2,3-trimethylcyclopent-3-en-1-yl]prop-2-enal
SMILES	C1=C(C(C(C1)C(=C)C=O)(C)C)C
Canonical_SMILES	O=CC(=C)[C@@H]1CC=C(C1(C)C)C
InChI	1/C11H16O/c1-8(7-12)10-6-5-9(2)11(10,3)4/h5,7,10H,1,6H2,2-4H3
InChI_3D	1S/C11H16O/c1-8(7-12)10-6-5-9(2)11(10,3)4/h5,7,10H,1,6H2,2-4H3/t10-/m0/s1
AuxInfo	1/0/N:3,9,10,11,1,6,4,5,2,7,8,12/E:(3,4)/rA:28cCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1;s5s6;s2s7;s2;s8;s8;d4;s1;s3;s3;s4;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;-1.0014,0,0;.3592,3.7949,0;1.6474,2.6371,0;.6691,2.8442,0;.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;2.3159,3.3809,0;.2934,-.4048,0;.6935,4.1668,0;-.1299,3.8984,0;1.8024,2.1617,0;.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;
Duplicates	ChEBI48713_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48713_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48713_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48713_s0.sdf