CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27452 (7612)

Formula C₈H₈

MW 104.15

InChIKey PPBRXRYQALVLMV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

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 3.3

logP 2.3296

PSA 0

MR 36.533

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.32376

PM7_Total_Energy_ev -1089.75901

PM7_Electronic_Energy_ev -4981.20807

PM7_Dipole_Debye 0.07731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev -0.145

PM7_COSMO_Area_square_ang 152.93

PM7_COSMO_Volue_cubic_ang 146.37

PM7_Electron_Affinity_ev 0.145

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 9.164

PM7_Global_Hardness_ev 4.582

PM7_Global_Softness_ev 0.21824530772588388

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -1.1455

PM7_Electrophilicity_ev 2.4382943037974685

OPENEYE_Name styrene

SMILES c1ccc(cc1)C=C

Canonical_SMILES C=Cc1ccccc1

InChI 1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2

InChI_3D 1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2

AuxInfo 1/0/N:7,8,1,2,3,4,5,6/E:(4,5)(6,7)/rA:16nCCCCCCCCHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s1;s2;s3;s4;s5;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,4.0104,0;1.299,3.2604,0;-.433,3.2604,0;

Duplicates ChEBI27452;ChEBI82568_m2;ChEBI82570_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27452.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27452.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27452.sdf

Formula	C₈H₈
MW	104.15
InChIKey	PPBRXRYQALVLMV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
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	3.3
logP	2.3296
PSA	0
MR	36.533
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.32376
PM7_Total_Energy_ev	-1089.75901
PM7_Electronic_Energy_ev	-4981.20807
PM7_Dipole_Debye	0.07731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	-0.145
PM7_COSMO_Area_square_ang	152.93
PM7_COSMO_Volue_cubic_ang	146.37
PM7_Electron_Affinity_ev	0.145
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	9.164
PM7_Global_Hardness_ev	4.582
PM7_Global_Softness_ev	0.21824530772588388
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-1.1455
PM7_Electrophilicity_ev	2.4382943037974685
OPENEYE_Name	styrene
SMILES	c1ccc(cc1)C=C
Canonical_SMILES	C=Cc1ccccc1
InChI	1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
InChI_3D	1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
AuxInfo	1/0/N:7,8,1,2,3,4,5,6/E:(4,5)(6,7)/rA:16nCCCCCCCCHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s1;s2;s3;s4;s5;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,4.0104,0;1.299,3.2604,0;-.433,3.2604,0;
Duplicates	ChEBI27452;ChEBI82568_m2;ChEBI82570_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27452.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27452.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27452.sdf