CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34565 (11070)

Formula C₂₀H₁₂

MW 252.31

InChIKey FTOVXSOBNPWTSH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 36

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 1

XLogP3 0

XLogP 6.81

logP 5.6404

PSA 0

MR 85.884

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.88293

PM7_Total_Energy_ev -2617.3402

PM7_Electronic_Energy_ev -18702.87438

PM7_Dipole_Debye 0.40954

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -1.318

PM7_COSMO_Area_square_ang 270.76

PM7_COSMO_Volue_cubic_ang 302.23

PM7_Electron_Affinity_ev 1.318

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 7.263

PM7_Global_Hardness_ev 3.6315

PM7_Global_Softness_ev 0.2753683051080821

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -0.907875

PM7_Electrophilicity_ev 3.372924445821286

OPENEYE_Name pentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{13,18}]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene

SMILES c1ccc2c(c1)cc-3c4c2cccc4-c5c3cccc5

Canonical_SMILES c1ccc2c(c1)c1cc3ccccc3c3c1c2ccc3

InChI 1/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H

InChI_3D 1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,10,8,11,12,13,14,18,19,15,17,20,16/rA:32nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;;d6s12;d7s13;s8s14;d15;d11s16;d9s17;d10s18;d12s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;-.0042,1.0255,0;7.0442,1.0326,0;7.0472,.0091,0;3.5078,3.0561,0;.8836,-.5045,0;.88,1.5364,0;2.6307,2.5371,0;6.1629,1.5373,0;6.1638,-.4999,0;4.3902,2.5548,0;2.643,-.5001,0;1.7622,.0057,0;1.7629,1.0272,0;2.6444,1.5372,0;3.5243,1.0268,0;4.3974,1.5419,0;5.2852,1.0292,0;5.2832,.0094,0;3.5213,.0072,0;-.4319,-.2519,0;-.4378,1.2745,0;7.4764,1.284,0;7.4805,-.2405,0;3.5034,3.5561,0;.8854,-1.0045,0;.8798,2.0364,0;2.1947,2.7818,0;6.1617,2.0373,0;6.1634,-.9999,0;4.8214,2.8078,0;2.6436,-1.0001,0;

Duplicates ChEBI34565

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34565.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34565.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34565.sdf

Formula	C₂₀H₁₂
MW	252.31
InChIKey	FTOVXSOBNPWTSH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	36
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	1
XLogP3	0
XLogP	6.81
logP	5.6404
PSA	0
MR	85.884
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.88293
PM7_Total_Energy_ev	-2617.3402
PM7_Electronic_Energy_ev	-18702.87438
PM7_Dipole_Debye	0.40954
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-1.318
PM7_COSMO_Area_square_ang	270.76
PM7_COSMO_Volue_cubic_ang	302.23
PM7_Electron_Affinity_ev	1.318
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	7.263
PM7_Global_Hardness_ev	3.6315
PM7_Global_Softness_ev	0.2753683051080821
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-0.907875
PM7_Electrophilicity_ev	3.372924445821286
OPENEYE_Name	pentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{13,18}]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
SMILES	c1ccc2c(c1)cc-3c4c2cccc4-c5c3cccc5
Canonical_SMILES	c1ccc2c(c1)c1cc3ccccc3c3c1c2ccc3
InChI	1/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H
InChI_3D	1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,10,8,11,12,13,14,18,19,15,17,20,16/rA:32nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;;d6s12;d7s13;s8s14;d15;d11s16;d9s17;d10s18;d12s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;-.0042,1.0255,0;7.0442,1.0326,0;7.0472,.0091,0;3.5078,3.0561,0;.8836,-.5045,0;.88,1.5364,0;2.6307,2.5371,0;6.1629,1.5373,0;6.1638,-.4999,0;4.3902,2.5548,0;2.643,-.5001,0;1.7622,.0057,0;1.7629,1.0272,0;2.6444,1.5372,0;3.5243,1.0268,0;4.3974,1.5419,0;5.2852,1.0292,0;5.2832,.0094,0;3.5213,.0072,0;-.4319,-.2519,0;-.4378,1.2745,0;7.4764,1.284,0;7.4805,-.2405,0;3.5034,3.5561,0;.8854,-1.0045,0;.8798,2.0364,0;2.1947,2.7818,0;6.1617,2.0373,0;6.1634,-.9999,0;4.8214,2.8078,0;2.6436,-1.0001,0;
Duplicates	ChEBI34565
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34565.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34565.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34565.sdf