CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22154 (7391)

Formula C₁₂H₁₀

MW 154.21

InChIKey CWRYPZZKDGJXCA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 3

Number_Bonds 24

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 3.63

logP 2.9384

PSA 0

MR 51.766

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.85964

PM7_Total_Energy_ev -1608.41122

PM7_Electronic_Energy_ev -9307.70407

PM7_Dipole_Debye 1.05239

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.417

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 186.88

PM7_COSMO_Volue_cubic_ang 192.39

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 8.417

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 2.5650612270875763

OPENEYE_Name 1,2-dihydroacenaphthylene

SMILES c1cc2cccc3c2c(c1)CC3

Canonical_SMILES c1cc2cccc3c2c(c1)CC3

InChI 1/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2

InChI_3D 1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2

AuxInfo 1/0/N:1,2,3,4,5,6,11,12,7,9,10,8/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:22nCCCCCCCCCCCCHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10s11;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5184,0;2.6132,1.498,0;.8761,2.5245,0;2.6262,2.5061,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4337,1.2576,0;3.9176,1.2517,0;.3761,2.528,0;.8805,3.0245,0;2.6319,3.0061,0;3.1262,2.5,0;

Duplicates ChEBI22154

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22154.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22154.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22154.sdf

Formula	C₁₂H₁₀
MW	154.21
InChIKey	CWRYPZZKDGJXCA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	3
Number_Bonds	24
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	3.63
logP	2.9384
PSA	0
MR	51.766
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.85964
PM7_Total_Energy_ev	-1608.41122
PM7_Electronic_Energy_ev	-9307.70407
PM7_Dipole_Debye	1.05239
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.417
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	186.88
PM7_COSMO_Volue_cubic_ang	192.39
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	8.417
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	2.5650612270875763
OPENEYE_Name	1,2-dihydroacenaphthylene
SMILES	c1cc2cccc3c2c(c1)CC3
Canonical_SMILES	c1cc2cccc3c2c(c1)CC3
InChI	1/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2
InChI_3D	1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2
AuxInfo	1/0/N:1,2,3,4,5,6,11,12,7,9,10,8/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:22nCCCCCCCCCCCCHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10s11;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5184,0;2.6132,1.498,0;.8761,2.5245,0;2.6262,2.5061,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4337,1.2576,0;3.9176,1.2517,0;.3761,2.528,0;.8805,3.0245,0;2.6319,3.0061,0;3.1262,2.5,0;
Duplicates	ChEBI22154
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22154.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22154.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22154.sdf