CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31 (63)

Formula C₁₀H₁₈O

MW 154.25

InChIKey NFLGAXVYCFJBMK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 29

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 2.51

logP 2.6477

PSA 17.07

MR 48.27

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.34012

PM7_Total_Energy_ev -1767.69273

PM7_Electronic_Energy_ev -10740.21057

PM7_Dipole_Debye 3.37542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.751

PM7_LUMO_Energy_ev 0.925

PM7_COSMO_Area_square_ang 204.88

PM7_COSMO_Volue_cubic_ang 220.8

PM7_Electron_Affinity_ev -0.925

PM7_Ionization_Energy_ev 9.751

PM7_Energy_Gap_ev 10.676

PM7_Global_Hardness_ev 5.338

PM7_Global_Softness_ev 0.18733608092918697

PM7_Chemical_Potential_ev -4.413

PM7_Electronigativity_ev 4.413

PM7_Back_Donation_Energy_ev -1.3345

PM7_Electrophilicity_ev 1.8241447171225178

OPENEYE_Name (2~{R},5~{S})-2-isopropyl-5-methyl-cyclohexanone

SMILES C1(=O)CC(CCC1C(C)C)C

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

InChI 1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3

InChI_3D 1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1

AuxInfo 1/0/N:8,9,7,4,3,2,10,6,5,1,11/E:(1,2)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s6;;;s5s8s9;d1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,-.4975,0;-1.735,0,0;0,1.0052,0;-.8675,1.5129,0;;-1.735,1.0052,0;-3.4578,.6979,0;1.8964,-.6828,0;2.7087,.4749,0;1.7237,.3022,0;-.8675,-1.4975,0;-1.9051,-.4702,0;-2.2275,.0863,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;-1.9079,1.4744,0;-3.5456,1.1902,0;-3.37,.2057,0;-3.95,.6101,0;1.4039,-.7691,0;2.3889,-.5964,0;1.9827,-1.1752,0;2.795,-.0176,0;2.6223,.9674,0;3.2012,.5613,0;1.6374,.7947,0;

Duplicates ChEBI31;ChEBI15410;ChEBI36492;ChEBI36496;ChEBI36503_s0;ChEBI36742_s0;ChEBI167330_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI31.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI31.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI31.sdf

Formula	C₁₀H₁₈O
MW	154.25
InChIKey	NFLGAXVYCFJBMK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	29
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	2.51
logP	2.6477
PSA	17.07
MR	48.27
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.34012
PM7_Total_Energy_ev	-1767.69273
PM7_Electronic_Energy_ev	-10740.21057
PM7_Dipole_Debye	3.37542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.751
PM7_LUMO_Energy_ev	0.925
PM7_COSMO_Area_square_ang	204.88
PM7_COSMO_Volue_cubic_ang	220.8
PM7_Electron_Affinity_ev	-0.925
PM7_Ionization_Energy_ev	9.751
PM7_Energy_Gap_ev	10.676
PM7_Global_Hardness_ev	5.338
PM7_Global_Softness_ev	0.18733608092918697
PM7_Chemical_Potential_ev	-4.413
PM7_Electronigativity_ev	4.413
PM7_Back_Donation_Energy_ev	-1.3345
PM7_Electrophilicity_ev	1.8241447171225178
OPENEYE_Name	(2~{R},5~{S})-2-isopropyl-5-methyl-cyclohexanone
SMILES	C1(=O)CC(CCC1C(C)C)C
Canonical_SMILES	C[C@H]1CC[C@@H](C(=O)C1)C(C)C
InChI	1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3
InChI_3D	1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1
AuxInfo	1/0/N:8,9,7,4,3,2,10,6,5,1,11/E:(1,2)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s6;;;s5s8s9;d1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,-.4975,0;-1.735,0,0;0,1.0052,0;-.8675,1.5129,0;;-1.735,1.0052,0;-3.4578,.6979,0;1.8964,-.6828,0;2.7087,.4749,0;1.7237,.3022,0;-.8675,-1.4975,0;-1.9051,-.4702,0;-2.2275,.0863,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;-1.9079,1.4744,0;-3.5456,1.1902,0;-3.37,.2057,0;-3.95,.6101,0;1.4039,-.7691,0;2.3889,-.5964,0;1.9827,-1.1752,0;2.795,-.0176,0;2.6223,.9674,0;3.2012,.5613,0;1.6374,.7947,0;
Duplicates	ChEBI31;ChEBI15410;ChEBI36492;ChEBI36496;ChEBI36503_s0;ChEBI36742_s0;ChEBI167330_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI31.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI31.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI31.sdf