CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI668 (157)

Formula C₁₃H₁₀

MW 166.22

InChIKey OQOPFMDMSRLRRH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 7

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 4.72

logP 2.6176

PSA 0

MR 56.1

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.51124

PM7_Total_Energy_ev -1728.5837

PM7_Electronic_Energy_ev -8725.0012

PM7_Dipole_Debye 1.09893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 237.95

PM7_COSMO_Volue_cubic_ang 227.42

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 8.418

PM7_Global_Hardness_ev 4.209

PM7_Global_Softness_ev 0.23758612497030174

PM7_Chemical_Potential_ev -4.803

PM7_Electronigativity_ev 4.803

PM7_Back_Donation_Energy_ev -1.05225

PM7_Electrophilicity_ev 2.7404144689950107

OPENEYE_Name [(~{E})-hept-5-en-1,3-diynyl]benzene

SMILES C(#Cc1ccccc1)C#CC=CC

Canonical_SMILES C/C=C/C#CC#Cc1ccccc1

InChI 1/C13H10/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h2-3,6,8-9,11-12H,1H3

InChI_3D 1S/C13H10/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h2-3,6,8-9,11-12H,1H3/b3-2+

AuxInfo 1/0/N:13,12,11,4,2,5,1,6,7,3,8,9,10/E:(8,9)(11,12)/rA:23nCCCCCCCCCCCCCHHHHHHHHHH/rB:s1;t1;t2;;d5;s5;s6;d7;s3d8s9;s4;w11;s12;s5;s6;s7;s8;s9;s11;s12;s13;s13;s13;/rC:0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,7.0104,0;-.866,7.5104,0;-.866,8.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,7.2604,0;-1.299,7.2604,0;-.366,8.5104,0;-1.366,8.5104,0;-.866,9.0104,0;

Duplicates ChEBI668

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI668.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI668.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI668.sdf

Formula	C₁₃H₁₀
MW	166.22
InChIKey	OQOPFMDMSRLRRH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	7
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	4.72
logP	2.6176
PSA	0
MR	56.1
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.51124
PM7_Total_Energy_ev	-1728.5837
PM7_Electronic_Energy_ev	-8725.0012
PM7_Dipole_Debye	1.09893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	237.95
PM7_COSMO_Volue_cubic_ang	227.42
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	8.418
PM7_Global_Hardness_ev	4.209
PM7_Global_Softness_ev	0.23758612497030174
PM7_Chemical_Potential_ev	-4.803
PM7_Electronigativity_ev	4.803
PM7_Back_Donation_Energy_ev	-1.05225
PM7_Electrophilicity_ev	2.7404144689950107
OPENEYE_Name	[(~{E})-hept-5-en-1,3-diynyl]benzene
SMILES	C(#Cc1ccccc1)C#CC=CC
Canonical_SMILES	C/C=C/C#CC#Cc1ccccc1
InChI	1/C13H10/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h2-3,6,8-9,11-12H,1H3
InChI_3D	1S/C13H10/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h2-3,6,8-9,11-12H,1H3/b3-2+
AuxInfo	1/0/N:13,12,11,4,2,5,1,6,7,3,8,9,10/E:(8,9)(11,12)/rA:23nCCCCCCCCCCCCCHHHHHHHHHH/rB:s1;t1;t2;;d5;s5;s6;d7;s3d8s9;s4;w11;s12;s5;s6;s7;s8;s9;s11;s12;s13;s13;s13;/rC:0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,7.0104,0;-.866,7.5104,0;-.866,8.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,7.2604,0;-1.299,7.2604,0;-.366,8.5104,0;-1.366,8.5104,0;-.866,9.0104,0;
Duplicates	ChEBI668
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI668.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI668.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI668.sdf