CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183287 (98110)

Formula C₁₂H₁₄

MW 158.24

InChIKey WCMSFBRREKZZFL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

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 4.07

logP 3.644

PSA 0

MR 53.647

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.24569

PM7_Total_Energy_ev -1662.7906

PM7_Electronic_Energy_ev -9865.20825

PM7_Dipole_Debye 0.65183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev 0.112

PM7_COSMO_Area_square_ang 206.37

PM7_COSMO_Volue_cubic_ang 214.55

PM7_Electron_Affinity_ev -0.112

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 9.094

PM7_Global_Hardness_ev 4.547

PM7_Global_Softness_ev 0.21992522542335605

PM7_Chemical_Potential_ev -4.435

PM7_Electronigativity_ev 4.435

PM7_Back_Donation_Energy_ev -1.13675

PM7_Electrophilicity_ev 2.1628793710138554

OPENEYE_Name cyclohexen-1-ylbenzene

SMILES c1ccc(cc1)C2=CCCCC2

Canonical_SMILES C1CCC(=CC1)c1ccccc1

InChI 1/C12H14/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-9H,2,5-6,10H2

InChI_3D 1S/C12H14/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-9H,2,5-6,10H2

AuxInfo 1/0/N:1,11,2,3,9,12,4,5,7,10,6,8/E:(3,4)(7,8)/rA:26nCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s7;s8;s9;s10s11;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.8653,3.5117,0;0,3.0104,0;.8697,4.5117,0;-.8698,3.5143,0;-.0001,5.0156,0;-.8743,4.5194,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,3.261,0;1.0418,4.9811,0;1.3618,4.4232,0;-1.0406,3.0443,0;-1.3624,3.5999,0;-.3194,5.4003,0;.3226,5.3975,0;-1.3666,4.4323,0;-1.0437,4.9898,0;

Duplicates ChEBI183287

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183287.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183287.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183287.sdf

Formula	C₁₂H₁₄
MW	158.24
InChIKey	WCMSFBRREKZZFL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
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	4.07
logP	3.644
PSA	0
MR	53.647
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.24569
PM7_Total_Energy_ev	-1662.7906
PM7_Electronic_Energy_ev	-9865.20825
PM7_Dipole_Debye	0.65183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	0.112
PM7_COSMO_Area_square_ang	206.37
PM7_COSMO_Volue_cubic_ang	214.55
PM7_Electron_Affinity_ev	-0.112
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	9.094
PM7_Global_Hardness_ev	4.547
PM7_Global_Softness_ev	0.21992522542335605
PM7_Chemical_Potential_ev	-4.435
PM7_Electronigativity_ev	4.435
PM7_Back_Donation_Energy_ev	-1.13675
PM7_Electrophilicity_ev	2.1628793710138554
OPENEYE_Name	cyclohexen-1-ylbenzene
SMILES	c1ccc(cc1)C2=CCCCC2
Canonical_SMILES	C1CCC(=CC1)c1ccccc1
InChI	1/C12H14/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-9H,2,5-6,10H2
InChI_3D	1S/C12H14/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-9H,2,5-6,10H2
AuxInfo	1/0/N:1,11,2,3,9,12,4,5,7,10,6,8/E:(3,4)(7,8)/rA:26nCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s7;s8;s9;s10s11;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.8653,3.5117,0;0,3.0104,0;.8697,4.5117,0;-.8698,3.5143,0;-.0001,5.0156,0;-.8743,4.5194,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,3.261,0;1.0418,4.9811,0;1.3618,4.4232,0;-1.0406,3.0443,0;-1.3624,3.5999,0;-.3194,5.4003,0;.3226,5.3975,0;-1.3666,4.4323,0;-1.0437,4.9898,0;
Duplicates	ChEBI183287
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183287.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183287.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183287.sdf