CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36822 (11978)

Formula C₁₀H₁₆

MW 136.24

InChIKey AFQHVWWURXWNGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

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 0

XLogP3 0

XLogP 2.79

logP 3.431

PSA 0

MR 45.482

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.51575

PM7_Total_Energy_ev -1444.79508

PM7_Electronic_Energy_ev -8524.62579

PM7_Dipole_Debye 0.00053

PM7_Point_Group D2

PM7_HOMO_Energy_ev -8.895

PM7_LUMO_Energy_ev 1.463

PM7_COSMO_Area_square_ang 189.88

PM7_COSMO_Volue_cubic_ang 194.43

PM7_Electron_Affinity_ev -1.463

PM7_Ionization_Energy_ev 8.895

PM7_Energy_Gap_ev 10.358

PM7_Global_Hardness_ev 5.179

PM7_Global_Softness_ev 0.19308746862328635

PM7_Chemical_Potential_ev -3.716

PM7_Electronigativity_ev 3.716

PM7_Back_Donation_Energy_ev -1.29475

PM7_Electrophilicity_ev 1.3331392160648774

OPENEYE_Name cyclopentylidenecyclopentane

SMILES C1(=C2CCCC2)CCCC1

Canonical_SMILES C1CCC(=C2CCCC2)C1

InChI 1/C10H16/c1-2-6-9(5-1)10-7-3-4-8-10/h1-8H2

InChI_3D 1S/C10H16/c1-2-6-9(5-1)10-7-3-4-8-10/h1-8H2

AuxInfo 1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:26nCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;s2;s3;s4s7;s5;s6s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;.5869,-.8097,0;.3117,.9519,0;-1.0014,0,0;.2752,-1.7616,0;1.5883,-.8097,0;-.5007,1.5426,0;-1.3079,.9519,0;1.0876,-2.3523,0;1.8948,-1.7616,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;.0247,-2.1943,0;-.1813,-1.5575,0;1.5364,-.3124,0;2.0775,-.7066,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.7648,.7488,0;-1.5585,1.3846,0;1.4229,-2.7231,0;.7533,-2.7242,0;2.3517,-1.5585,0;2.1454,-2.1943,0;

Duplicates ChEBI36822

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36822.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36822.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36822.sdf

Formula	C₁₀H₁₆
MW	136.24
InChIKey	AFQHVWWURXWNGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
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	0
XLogP3	0
XLogP	2.79
logP	3.431
PSA	0
MR	45.482
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.51575
PM7_Total_Energy_ev	-1444.79508
PM7_Electronic_Energy_ev	-8524.62579
PM7_Dipole_Debye	0.00053
PM7_Point_Group	D2
PM7_HOMO_Energy_ev	-8.895
PM7_LUMO_Energy_ev	1.463
PM7_COSMO_Area_square_ang	189.88
PM7_COSMO_Volue_cubic_ang	194.43
PM7_Electron_Affinity_ev	-1.463
PM7_Ionization_Energy_ev	8.895
PM7_Energy_Gap_ev	10.358
PM7_Global_Hardness_ev	5.179
PM7_Global_Softness_ev	0.19308746862328635
PM7_Chemical_Potential_ev	-3.716
PM7_Electronigativity_ev	3.716
PM7_Back_Donation_Energy_ev	-1.29475
PM7_Electrophilicity_ev	1.3331392160648774
OPENEYE_Name	cyclopentylidenecyclopentane
SMILES	C1(=C2CCCC2)CCCC1
Canonical_SMILES	C1CCC(=C2CCCC2)C1
InChI	1/C10H16/c1-2-6-9(5-1)10-7-3-4-8-10/h1-8H2
InChI_3D	1S/C10H16/c1-2-6-9(5-1)10-7-3-4-8-10/h1-8H2
AuxInfo	1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:26nCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;s2;s3;s4s7;s5;s6s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;.5869,-.8097,0;.3117,.9519,0;-1.0014,0,0;.2752,-1.7616,0;1.5883,-.8097,0;-.5007,1.5426,0;-1.3079,.9519,0;1.0876,-2.3523,0;1.8948,-1.7616,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;.0247,-2.1943,0;-.1813,-1.5575,0;1.5364,-.3124,0;2.0775,-.7066,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.7648,.7488,0;-1.5585,1.3846,0;1.4229,-2.7231,0;.7533,-2.7242,0;2.3517,-1.5585,0;2.1454,-2.1943,0;
Duplicates	ChEBI36822
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36822.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36822.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36822.sdf