CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI165 (41)

Formula C₁₀H₁₆O

MW 152.24

InChIKey LHXDLQBQYFFVNW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 0

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 2.3

logP 2.4017

PSA 17.07

MR 45.636

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.28374

PM7_Total_Energy_ev -1740.04501

PM7_Electronic_Energy_ev -10751.18328

PM7_Dipole_Debye 3.02964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev 0.969

PM7_COSMO_Area_square_ang 188.35

PM7_COSMO_Volue_cubic_ang 209.56

PM7_Electron_Affinity_ev -0.969

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 10.454

PM7_Global_Hardness_ev 5.227

PM7_Global_Softness_ev 0.1913143294432753

PM7_Chemical_Potential_ev -4.258

PM7_Electronigativity_ev 4.258

PM7_Back_Donation_Energy_ev -1.30675

PM7_Electrophilicity_ev 1.7343183470441936

OPENEYE_Name (1~{S},4~{R})-1,3,3-trimethylnorbornan-2-one

SMILES C1(=O)C2(CCC(C2)C1(C)C)C

Canonical_SMILES O=C1[C@@]2(C)CC[C@@H](C1(C)C)C2

InChI 1/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3

InChI_3D 1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1

AuxInfo 1/0/N:9,10,8,2,3,4,5,1,7,6,11/E:(1,2)/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s1s3s4;s1s5;s6;s7;s7;d1;s2;s2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:1.7572,0,0;0,1.018,0;;1.3099,.4988,0;.8786,1.5322,0;.8934,-.5038,0;1.7572,1.018,0;.9007,-1.5038,0;2.3622,2.6601,0;3.48,.7107,0;2.6243,-.4981,0;-.4922,.9302,0;-.1729,1.4872,0;-.1678,-.471,0;-.4927,.0852,0;1.7061,.8038,0;1.7066,.1945,0;.8786,2.0322,0;1.4007,-1.5001,0;.4007,-1.5074,0;.9043,-2.0038,0;2.8314,2.4872,0;1.893,2.833,0;2.5351,3.1293,0;3.5678,1.203,0;3.3922,.2185,0;3.9722,.6229,0;

Duplicates ChEBI165;ChEBI4999;ChEBI36612

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI165.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI165.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI165.sdf

Formula	C₁₀H₁₆O
MW	152.24
InChIKey	LHXDLQBQYFFVNW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	0
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	2.3
logP	2.4017
PSA	17.07
MR	45.636
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.28374
PM7_Total_Energy_ev	-1740.04501
PM7_Electronic_Energy_ev	-10751.18328
PM7_Dipole_Debye	3.02964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	0.969
PM7_COSMO_Area_square_ang	188.35
PM7_COSMO_Volue_cubic_ang	209.56
PM7_Electron_Affinity_ev	-0.969
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	10.454
PM7_Global_Hardness_ev	5.227
PM7_Global_Softness_ev	0.1913143294432753
PM7_Chemical_Potential_ev	-4.258
PM7_Electronigativity_ev	4.258
PM7_Back_Donation_Energy_ev	-1.30675
PM7_Electrophilicity_ev	1.7343183470441936
OPENEYE_Name	(1~{S},4~{R})-1,3,3-trimethylnorbornan-2-one
SMILES	C1(=O)C2(CCC(C2)C1(C)C)C
Canonical_SMILES	O=C1[C@@]2(C)CC[C@@H](C1(C)C)C2
InChI	1/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3
InChI_3D	1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
AuxInfo	1/0/N:9,10,8,2,3,4,5,1,7,6,11/E:(1,2)/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s1s3s4;s1s5;s6;s7;s7;d1;s2;s2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:1.7572,0,0;0,1.018,0;;1.3099,.4988,0;.8786,1.5322,0;.8934,-.5038,0;1.7572,1.018,0;.9007,-1.5038,0;2.3622,2.6601,0;3.48,.7107,0;2.6243,-.4981,0;-.4922,.9302,0;-.1729,1.4872,0;-.1678,-.471,0;-.4927,.0852,0;1.7061,.8038,0;1.7066,.1945,0;.8786,2.0322,0;1.4007,-1.5001,0;.4007,-1.5074,0;.9043,-2.0038,0;2.8314,2.4872,0;1.893,2.833,0;2.5351,3.1293,0;3.5678,1.203,0;3.3922,.2185,0;3.9722,.6229,0;
Duplicates	ChEBI165;ChEBI4999;ChEBI36612
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI165.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI165.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI165.sdf