CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37046_s0_t0 (11996)

Formula C₁₀H₁₆O

MW 152.24

InChIKey RMIANEGNSBUGDJ-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 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 2.14

logP 2.5678

PSA 17.07

MR 47.796

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.73578

PM7_Total_Energy_ev -1739.92121

PM7_Electronic_Energy_ev -10298.41434

PM7_Dipole_Debye 3.50364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.564

PM7_LUMO_Energy_ev 0.868

PM7_COSMO_Area_square_ang 198.89

PM7_COSMO_Volue_cubic_ang 216.06

PM7_Electron_Affinity_ev -0.868

PM7_Ionization_Energy_ev 9.564

PM7_Energy_Gap_ev 10.432

PM7_Global_Hardness_ev 5.216

PM7_Global_Softness_ev 0.19171779141104295

PM7_Chemical_Potential_ev -4.348

PM7_Electronigativity_ev 4.348

PM7_Back_Donation_Energy_ev -1.304

PM7_Electrophilicity_ev 1.8122223926380367

OPENEYE_Name (2~{S},5~{S})-2-isopropenyl-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/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3

InChI_3D 1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1

AuxInfo 1/0/N:2,9,10,6,5,4,3,8,7,1,11/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;d2;s1;;s5;s1s3s5;s4s6;s3;s8;d1;s2;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,-.4975,0;2.3658,-.4644,0;1.7237,.3022,0;-1.735,0,0;0,1.0052,0;-.8675,1.5129,0;;-1.735,1.0052,0;2.0666,1.2416,0;-3.4578,.6979,0;-.8675,-1.4975,0;2.8582,-.3781,0;2.1943,-.9341,0;-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;2.5363,1.0701,0;1.597,1.413,0;2.2381,1.7113,0;-3.5456,1.1902,0;-3.37,.2057,0;-3.95,.6101,0;

Duplicates ChEBI37046_s0_t0;ChEBI37047_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37046_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37046_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37046_s0_t0.sdf

Formula	C₁₀H₁₆O
MW	152.24
InChIKey	RMIANEGNSBUGDJ-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	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	2.14
logP	2.5678
PSA	17.07
MR	47.796
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.73578
PM7_Total_Energy_ev	-1739.92121
PM7_Electronic_Energy_ev	-10298.41434
PM7_Dipole_Debye	3.50364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.564
PM7_LUMO_Energy_ev	0.868
PM7_COSMO_Area_square_ang	198.89
PM7_COSMO_Volue_cubic_ang	216.06
PM7_Electron_Affinity_ev	-0.868
PM7_Ionization_Energy_ev	9.564
PM7_Energy_Gap_ev	10.432
PM7_Global_Hardness_ev	5.216
PM7_Global_Softness_ev	0.19171779141104295
PM7_Chemical_Potential_ev	-4.348
PM7_Electronigativity_ev	4.348
PM7_Back_Donation_Energy_ev	-1.304
PM7_Electrophilicity_ev	1.8122223926380367
OPENEYE_Name	(2~{S},5~{S})-2-isopropenyl-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/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3
InChI_3D	1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1
AuxInfo	1/0/N:2,9,10,6,5,4,3,8,7,1,11/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;d2;s1;;s5;s1s3s5;s4s6;s3;s8;d1;s2;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,-.4975,0;2.3658,-.4644,0;1.7237,.3022,0;-1.735,0,0;0,1.0052,0;-.8675,1.5129,0;;-1.735,1.0052,0;2.0666,1.2416,0;-3.4578,.6979,0;-.8675,-1.4975,0;2.8582,-.3781,0;2.1943,-.9341,0;-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;2.5363,1.0701,0;1.597,1.413,0;2.2381,1.7113,0;-3.5456,1.1902,0;-3.37,.2057,0;-3.95,.6101,0;
Duplicates	ChEBI37046_s0_t0;ChEBI37047_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37046_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37046_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37046_s0_t0.sdf