CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189198 (103450)

Formula C₇H₆

MW 90.12

InChIKey AMSMVCOBCOZLEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 2

Number_Bonds 14

Rotat_Bonds 0

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 2.21

logP 1.5908

PSA 0

MR 29.453

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.82966

PM7_Total_Energy_ev -935.93432

PM7_Electronic_Energy_ev -4006.78667

PM7_Dipole_Debye 1.8471

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 129.33

PM7_COSMO_Volue_cubic_ang 121.36

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 8.473

PM7_Global_Hardness_ev 4.2365

PM7_Global_Softness_ev 0.2360439041661749

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -1.059125

PM7_Electrophilicity_ev 2.8924171190841497

OPENEYE_Name bicyclo[4.1.0]hepta-1,3,5-triene

SMILES c1ccc2c(c1)C2

Canonical_SMILES c1ccc2c(c1)C2

InChI 1/C7H6/c1-2-4-7-5-6(7)3-1/h1-4H,5H2

InChI_3D 1S/C7H6/c1-2-4-7-5-6(7)3-1/h1-4H,5H2

AuxInfo 1/0/N:1,2,3,4,7,5,6/E:(1,2)(3,4)(6,7)/rA:13nCCCCCCCHHHHHH/rB:d1;s1;s2;d3;d4s5;s5s6;s1;s2;s3;s4;s7;s7;/rC:;0,-1.0052,0;.8675,.5077,0;.8675,-1.5027,0;1.735,0,0;1.735,-1.0009,0;2.6018,-.5004,0;-.4337,.2487,0;-.4326,-1.2558,0;.8675,1.0077,0;.8684,-2.0027,0;2.9232,-.1174,0;2.9232,-.8834,0;

Duplicates ChEBI189198

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189198.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189198.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189198.sdf

Formula	C₇H₆
MW	90.12
InChIKey	AMSMVCOBCOZLEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	2
Number_Bonds	14
Rotat_Bonds	0
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	2.21
logP	1.5908
PSA	0
MR	29.453
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.82966
PM7_Total_Energy_ev	-935.93432
PM7_Electronic_Energy_ev	-4006.78667
PM7_Dipole_Debye	1.8471
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	129.33
PM7_COSMO_Volue_cubic_ang	121.36
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	8.473
PM7_Global_Hardness_ev	4.2365
PM7_Global_Softness_ev	0.2360439041661749
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-1.059125
PM7_Electrophilicity_ev	2.8924171190841497
OPENEYE_Name	bicyclo[4.1.0]hepta-1,3,5-triene
SMILES	c1ccc2c(c1)C2
Canonical_SMILES	c1ccc2c(c1)C2
InChI	1/C7H6/c1-2-4-7-5-6(7)3-1/h1-4H,5H2
InChI_3D	1S/C7H6/c1-2-4-7-5-6(7)3-1/h1-4H,5H2
AuxInfo	1/0/N:1,2,3,4,7,5,6/E:(1,2)(3,4)(6,7)/rA:13nCCCCCCCHHHHHH/rB:d1;s1;s2;d3;d4s5;s5s6;s1;s2;s3;s4;s7;s7;/rC:;0,-1.0052,0;.8675,.5077,0;.8675,-1.5027,0;1.735,0,0;1.735,-1.0009,0;2.6018,-.5004,0;-.4337,.2487,0;-.4326,-1.2558,0;.8675,1.0077,0;.8684,-2.0027,0;2.9232,-.1174,0;2.9232,-.8834,0;
Duplicates	ChEBI189198
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189198.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189198.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189198.sdf