CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105998 (6278)

Formula C₉H₈

MW 116.16

InChIKey GHUURDQYRGVEHX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 3

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 3.12

logP 2.058

PSA 0

MR 39.184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.09763

PM7_Total_Energy_ev -1212.00144

PM7_Electronic_Energy_ev -5572.44786

PM7_Dipole_Debye 0.80246

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -0.088

PM7_COSMO_Area_square_ang 171.01

PM7_COSMO_Volue_cubic_ang 160.57

PM7_Electron_Affinity_ev 0.088

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 9.163

PM7_Global_Hardness_ev 4.5815

PM7_Global_Softness_ev 0.21826912583215105

PM7_Chemical_Potential_ev -4.6695

PM7_Electronigativity_ev 4.6695

PM7_Back_Donation_Energy_ev -1.145375

PM7_Electrophilicity_ev 2.379595138055222

OPENEYE_Name prop-1-ynylbenzene

SMILES C(#CC)c1ccccc1

Canonical_SMILES CC#Cc1ccccc1

InChI 1/C9H8/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,1H3

InChI_3D 1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,1H3

AuxInfo 1/0/N:9,2,3,4,5,1,6,7,8/E:(4,5)(7,8)/rA:17nCCCCCCCCCHHHHHHHH/rB:t1;;d3;s3;s4;d5;s1d6s7;s2;s3;s4;s5;s6;s7;s9;s9;s9;/rC:0,3.0104,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;

Duplicates CHEMBL105998

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105998.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105998.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105998.sdf

Formula	C₉H₈
MW	116.16
InChIKey	GHUURDQYRGVEHX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	3
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	3.12
logP	2.058
PSA	0
MR	39.184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.09763
PM7_Total_Energy_ev	-1212.00144
PM7_Electronic_Energy_ev	-5572.44786
PM7_Dipole_Debye	0.80246
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-0.088
PM7_COSMO_Area_square_ang	171.01
PM7_COSMO_Volue_cubic_ang	160.57
PM7_Electron_Affinity_ev	0.088
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	9.163
PM7_Global_Hardness_ev	4.5815
PM7_Global_Softness_ev	0.21826912583215105
PM7_Chemical_Potential_ev	-4.6695
PM7_Electronigativity_ev	4.6695
PM7_Back_Donation_Energy_ev	-1.145375
PM7_Electrophilicity_ev	2.379595138055222
OPENEYE_Name	prop-1-ynylbenzene
SMILES	C(#CC)c1ccccc1
Canonical_SMILES	CC#Cc1ccccc1
InChI	1/C9H8/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,1H3
InChI_3D	1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,1H3
AuxInfo	1/0/N:9,2,3,4,5,1,6,7,8/E:(4,5)(7,8)/rA:17nCCCCCCCCCHHHHHHHH/rB:t1;;d3;s3;s4;d5;s1d6s7;s2;s3;s4;s5;s6;s7;s9;s9;s9;/rC:0,3.0104,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;
Duplicates	CHEMBL105998
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105998.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105998.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105998.sdf