CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI254496 (108700)

Formula C₂₀H₁₆

MW 256.35

InChIKey ARSRBNBHOADGJU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 1

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 6.82

logP 5.763

PSA 0

MR 88.892

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.84141

PM7_Total_Energy_ev -2671.61455

PM7_Electronic_Energy_ev -19887.58524

PM7_Dipole_Debye 0.35599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.833

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 282.05

PM7_COSMO_Volue_cubic_ang 320.07

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 7.833

PM7_Energy_Gap_ev 6.698

PM7_Global_Hardness_ev 3.349

PM7_Global_Softness_ev 0.2985965959988056

PM7_Chemical_Potential_ev -4.484

PM7_Electronigativity_ev 4.484

PM7_Back_Donation_Energy_ev -0.83725

PM7_Electrophilicity_ev 3.0018297999402805

OPENEYE_Name 7,12-dimethylbenzo[a]anthracene

SMILES c1ccc2c(c1)ccc3c2c(c4ccccc4c3C)C

Canonical_SMILES Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3

InChI 1/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3

InChI_3D 1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,4,5,7,8,6,9,10,17,18,11,13,14,15,12,16/rA:36nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d9;d5s9;d6s11;d7;d8s13;s10;s12s15;s13d15;s14d16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;/rC:;-.874,.5136,0;-6.1156,-2.5002,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-1.7588,.0143,0;-5.2449,-2.9996,0;-5.2449,-.9818,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-4.3742,-1.4914,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-3.5031,-.9878,0;-3.5161,-4.0056,0;-3.4981,.7622,0;.4353,.2461,0;-.8696,1.0136,0;-6.5483,-2.7508,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-2.1902,.267,0;-5.2444,-3.4996,0;-5.2449,-.4818,0;-.4654,-2.7667,0;-1.774,-3.5096,0;-3.0161,-4.0078,0;-4.0161,-4.0034,0;-3.5184,-4.5056,0;-3.9981,.7636,0;-2.9981,.7608,0;-3.4966,1.2622,0;

Duplicates ChEBI254496

mol2_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000254250-0000254499/ChEBI254496.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000254250-0000254499/ChEBI254496.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000254250-0000254499/ChEBI254496.sdf

Formula	C₂₀H₁₆
MW	256.35
InChIKey	ARSRBNBHOADGJU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	1
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	6.82
logP	5.763
PSA	0
MR	88.892
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.84141
PM7_Total_Energy_ev	-2671.61455
PM7_Electronic_Energy_ev	-19887.58524
PM7_Dipole_Debye	0.35599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.833
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	282.05
PM7_COSMO_Volue_cubic_ang	320.07
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	7.833
PM7_Energy_Gap_ev	6.698
PM7_Global_Hardness_ev	3.349
PM7_Global_Softness_ev	0.2985965959988056
PM7_Chemical_Potential_ev	-4.484
PM7_Electronigativity_ev	4.484
PM7_Back_Donation_Energy_ev	-0.83725
PM7_Electrophilicity_ev	3.0018297999402805
OPENEYE_Name	7,12-dimethylbenzo[a]anthracene
SMILES	c1ccc2c(c1)ccc3c2c(c4ccccc4c3C)C
Canonical_SMILES	Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3
InChI	1/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3
InChI_3D	1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,4,5,7,8,6,9,10,17,18,11,13,14,15,12,16/rA:36nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d9;d5s9;d6s11;d7;d8s13;s10;s12s15;s13d15;s14d16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;/rC:;-.874,.5136,0;-6.1156,-2.5002,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-1.7588,.0143,0;-5.2449,-2.9996,0;-5.2449,-.9818,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-4.3742,-1.4914,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-3.5031,-.9878,0;-3.5161,-4.0056,0;-3.4981,.7622,0;.4353,.2461,0;-.8696,1.0136,0;-6.5483,-2.7508,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-2.1902,.267,0;-5.2444,-3.4996,0;-5.2449,-.4818,0;-.4654,-2.7667,0;-1.774,-3.5096,0;-3.0161,-4.0078,0;-4.0161,-4.0034,0;-3.5184,-4.5056,0;-3.9981,.7636,0;-2.9981,.7608,0;-3.4966,1.2622,0;
Duplicates	ChEBI254496
mol2_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000254250-0000254499/ChEBI254496.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000254250-0000254499/ChEBI254496.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000254250-0000254499/ChEBI254496.sdf