CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177630 (93895)

Formula C₉H₈

MW 116.16

InChIKey KSZVOXHGCKKOLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 2

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 2.83

logP 1.9763

PSA 0

MR 39.343

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.64283

PM7_Total_Energy_ev -1211.92579

PM7_Electronic_Energy_ev -5700.94013

PM7_Dipole_Debye 1.16228

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -0.151

PM7_COSMO_Area_square_ang 168.72

PM7_COSMO_Volue_cubic_ang 163.45

PM7_Electron_Affinity_ev 0.151

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 9.103

PM7_Global_Hardness_ev 4.5515

PM7_Global_Softness_ev 0.21970778864110732

PM7_Chemical_Potential_ev -4.7025

PM7_Electronigativity_ev 4.7025

PM7_Back_Donation_Energy_ev -1.137875

PM7_Electrophilicity_ev 2.429254778644403

OPENEYE_Name 1-ethynyl-4-methyl-benzene

SMILES C#Cc1ccc(cc1)C

Canonical_SMILES C#Cc1ccc(cc1)C

InChI 1/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3

InChI_3D 1S/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3

AuxInfo 1/0/N:1,9,2,5,6,3,4,8,7/E:(4,5)(6,7)/rA:17nCCCCCCCCCHHHHHHHH/rB:t1;;;d3;s4;s2s3d4;s5d6;s8;s1;s3;s4;s5;s6;s9;s9;s9;/rC:0,-2,0;0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,3.0104,0;0,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI177630

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177630.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177630.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177630.sdf

Formula	C₉H₈
MW	116.16
InChIKey	KSZVOXHGCKKOLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	2
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	2.83
logP	1.9763
PSA	0
MR	39.343
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.64283
PM7_Total_Energy_ev	-1211.92579
PM7_Electronic_Energy_ev	-5700.94013
PM7_Dipole_Debye	1.16228
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-0.151
PM7_COSMO_Area_square_ang	168.72
PM7_COSMO_Volue_cubic_ang	163.45
PM7_Electron_Affinity_ev	0.151
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	9.103
PM7_Global_Hardness_ev	4.5515
PM7_Global_Softness_ev	0.21970778864110732
PM7_Chemical_Potential_ev	-4.7025
PM7_Electronigativity_ev	4.7025
PM7_Back_Donation_Energy_ev	-1.137875
PM7_Electrophilicity_ev	2.429254778644403
OPENEYE_Name	1-ethynyl-4-methyl-benzene
SMILES	C#Cc1ccc(cc1)C
Canonical_SMILES	C#Cc1ccc(cc1)C
InChI	1/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3
InChI_3D	1S/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3
AuxInfo	1/0/N:1,9,2,5,6,3,4,8,7/E:(4,5)(6,7)/rA:17nCCCCCCCCCHHHHHHHH/rB:t1;;;d3;s4;s2s3d4;s5d6;s8;s1;s3;s4;s5;s6;s9;s9;s9;/rC:0,-2,0;0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,3.0104,0;0,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI177630
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177630.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177630.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177630.sdf