CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI61 (80)

Formula C₁₀H₁₈O

MW 154.25

InChIKey JGVWYJDASSSGEK-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.5037

PSA 20.23

MR 48.7578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.61655

PM7_Total_Energy_ev -1767.26324

PM7_Electronic_Energy_ev -10730.41496

PM7_Dipole_Debye 1.89241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev 1.174

PM7_COSMO_Area_square_ang 205.98

PM7_COSMO_Volue_cubic_ang 220.81

PM7_Electron_Affinity_ev -1.174

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 10.219

PM7_Global_Hardness_ev 5.1095

PM7_Global_Softness_ev 0.1957138663274293

PM7_Chemical_Potential_ev -3.9355

PM7_Electronigativity_ev 3.9355

PM7_Back_Donation_Energy_ev -1.277375

PM7_Electrophilicity_ev 1.515623862413152

OPENEYE_Name (1~{S},5~{R})-2-isopropylidene-5-methyl-cyclohexanol

SMILES C1(=C(C)C)CCC(CC1O)C

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

InChI 1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8,10-11H,4-6H2,1-3H3

InChI_3D 1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8,10-11H,4-6H2,1-3H3/t8-,10+/m1/s1

AuxInfo 1/0/N:8,9,10,4,3,5,2,7,1,6,11/E:(1,2)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s1s5;s4s5;s2;s2;s7;s6;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;0,-1,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.1275,3.3488,0;2.5912,.7997,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.3221,2.3928,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-.616,-1.933,0;-1.116,-1.067,0;-1.299,-1.75,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.9122,.4164,0;

Duplicates ChEBI61

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI61.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI61.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI61.sdf

Formula	C₁₀H₁₈O
MW	154.25
InChIKey	JGVWYJDASSSGEK-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.5037
PSA	20.23
MR	48.7578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.61655
PM7_Total_Energy_ev	-1767.26324
PM7_Electronic_Energy_ev	-10730.41496
PM7_Dipole_Debye	1.89241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	1.174
PM7_COSMO_Area_square_ang	205.98
PM7_COSMO_Volue_cubic_ang	220.81
PM7_Electron_Affinity_ev	-1.174
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	10.219
PM7_Global_Hardness_ev	5.1095
PM7_Global_Softness_ev	0.1957138663274293
PM7_Chemical_Potential_ev	-3.9355
PM7_Electronigativity_ev	3.9355
PM7_Back_Donation_Energy_ev	-1.277375
PM7_Electrophilicity_ev	1.515623862413152
OPENEYE_Name	(1~{S},5~{R})-2-isopropylidene-5-methyl-cyclohexanol
SMILES	C1(=C(C)C)CCC(CC1O)C
Canonical_SMILES	C[C@@H]1CCC(=C(C)C)[C@H](C1)O
InChI	1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8,10-11H,4-6H2,1-3H3
InChI_3D	1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8,10-11H,4-6H2,1-3H3/t8-,10+/m1/s1
AuxInfo	1/0/N:8,9,10,4,3,5,2,7,1,6,11/E:(1,2)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s1s5;s4s5;s2;s2;s7;s6;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;0,-1,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.1275,3.3488,0;2.5912,.7997,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.3221,2.3928,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-.616,-1.933,0;-1.116,-1.067,0;-1.299,-1.75,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.9122,.4164,0;
Duplicates	ChEBI61
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI61.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI61.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI61.sdf