CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186984_s0 (101446)

Formula C₁₁H₂₂

MW 154.29

InChIKey FGMIBQACCWIIBU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 5.2

logP 3.8588

PSA 0

MR 52.877

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.28651

PM7_Total_Energy_ev -1649.31136

PM7_Electronic_Energy_ev -11036.38512

PM7_Dipole_Debye 0.11747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.461

PM7_LUMO_Energy_ev 3.843

PM7_COSMO_Area_square_ang 214.79

PM7_COSMO_Volue_cubic_ang 237.58

PM7_Electron_Affinity_ev -3.843

PM7_Ionization_Energy_ev 10.461

PM7_Energy_Gap_ev 14.304

PM7_Global_Hardness_ev 7.152

PM7_Global_Softness_ev 0.13982102908277405

PM7_Chemical_Potential_ev -3.309

PM7_Electronigativity_ev 3.309

PM7_Back_Donation_Energy_ev -1.788

PM7_Electrophilicity_ev 0.7654838506711409

OPENEYE_Name [(1~{R})-1,2-dimethylpropyl]cyclohexane

SMILES C1CCC(CC1)C(C)C(C)C

Canonical_SMILES C[C@@H](C1CCCCC1)C(C)C

InChI 1/C11H22/c1-9(2)10(3)11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3

InChI_3D 1S/C11H22/c1-9(2)10(3)11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3/t10-/m1/s1

AuxInfo 1/0/N:8,9,7,1,2,3,4,5,11,10,6/E:(1,2)(5,6)(7,8)/rA:33cCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;s6s7;s8s9s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7718,4.1135,0;.2816,3.2283,0;.402,4.6373,0;-1.1275,3.3488,0;-.3627,3.9931,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-.1008,2.9061,0;.6639,3.5504,0;.6037,2.8459,0;.7242,4.255,0;.0799,5.0197,0;.7844,4.9595,0;-1.5099,3.0266,0;-.6849,4.3754,0;

Duplicates ChEBI186984_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186984_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186984_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186984_s0.sdf

Formula	C₁₁H₂₂
MW	154.29
InChIKey	FGMIBQACCWIIBU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	5.2
logP	3.8588
PSA	0
MR	52.877
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.28651
PM7_Total_Energy_ev	-1649.31136
PM7_Electronic_Energy_ev	-11036.38512
PM7_Dipole_Debye	0.11747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.461
PM7_LUMO_Energy_ev	3.843
PM7_COSMO_Area_square_ang	214.79
PM7_COSMO_Volue_cubic_ang	237.58
PM7_Electron_Affinity_ev	-3.843
PM7_Ionization_Energy_ev	10.461
PM7_Energy_Gap_ev	14.304
PM7_Global_Hardness_ev	7.152
PM7_Global_Softness_ev	0.13982102908277405
PM7_Chemical_Potential_ev	-3.309
PM7_Electronigativity_ev	3.309
PM7_Back_Donation_Energy_ev	-1.788
PM7_Electrophilicity_ev	0.7654838506711409
OPENEYE_Name	[(1~{R})-1,2-dimethylpropyl]cyclohexane
SMILES	C1CCC(CC1)C(C)C(C)C
Canonical_SMILES	C[C@@H](C1CCCCC1)C(C)C
InChI	1/C11H22/c1-9(2)10(3)11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3
InChI_3D	1S/C11H22/c1-9(2)10(3)11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3/t10-/m1/s1
AuxInfo	1/0/N:8,9,7,1,2,3,4,5,11,10,6/E:(1,2)(5,6)(7,8)/rA:33cCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;s6s7;s8s9s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7718,4.1135,0;.2816,3.2283,0;.402,4.6373,0;-1.1275,3.3488,0;-.3627,3.9931,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-.1008,2.9061,0;.6639,3.5504,0;.6037,2.8459,0;.7242,4.255,0;.0799,5.0197,0;.7844,4.9595,0;-1.5099,3.0266,0;-.6849,4.3754,0;
Duplicates	ChEBI186984_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186984_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186984_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186984_s0.sdf