CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29863 (8815)

Formula C₂₄H₁₂

MW 300.36

InChIKey VPUGDVKSAQVFFS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 7

Number_Bonds 42

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 7.52

logP 6.9192

PSA 0

MR 105.036

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.61262

PM7_Total_Energy_ev -3109.8104

PM7_Electronic_Energy_ev -24931.02588

PM7_Dipole_Debye 0.00046

PM7_Point_Group D6h

PM7_HOMO_Energy_ev -8.191

PM7_LUMO_Energy_ev -1.299

PM7_COSMO_Area_square_ang 288.91

PM7_COSMO_Volue_cubic_ang 341.42

PM7_Electron_Affinity_ev 1.299

PM7_Ionization_Energy_ev 8.191

PM7_Energy_Gap_ev 6.892

PM7_Global_Hardness_ev 3.446

PM7_Global_Softness_ev 0.2901915264074289

PM7_Chemical_Potential_ev -4.745

PM7_Electronigativity_ev 4.745

PM7_Back_Donation_Energy_ev -0.8615

PM7_Electrophilicity_ev 3.266834735925711

OPENEYE_Name coronene

SMILES c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67

Canonical_SMILES c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1

InChI 1/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H

InChI_3D 1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H

AuxInfo 1/0/N:1,3,2,4,5,6,7,8,9,11,10,12,13,14,15,16,17,18,19,20,21,22,23,24/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/rA:36nCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;d2;;d5;;d7;;d9;;d11;s1s2;s3s5;s4s7;s6s9;s8s11;s10s12;d13;d14s19;d15s19;d16s20;d17s21;d18s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;-.8796,1.5228,0;.0041,-1.0093,0;-1.7599,2.0236,0;-.8763,-2.528,0;-1.7493,-3.0332,0;-3.5132,2.0174,0;-4.3886,1.5098,0;-3.501,-3.0266,0;-4.3732,-2.5242,0;-5.2403,-.0056,0;-5.2396,-1.008,0;-.8737,.5022,0;-.8749,-1.5208,0;-2.6335,1.5142,0;-2.6299,-2.5252,0;-4.3654,.4995,0;-4.3736,-1.5099,0;-1.7519,-.0032,0;-1.7497,-1.0105,0;-2.6326,.4976,0;-2.6254,-1.5147,0;-3.4961,-.0068,0;-3.4996,-1.0109,0;.4323,.2513,0;-.4481,1.7754,0;.438,-1.2577,0;-1.7626,2.5236,0;-.4433,-2.7781,0;-1.749,-3.5332,0;-3.5147,2.5174,0;-4.8247,1.7544,0;-3.5011,-3.5266,0;-4.806,-2.7745,0;-5.6734,.2443,0;-5.6727,-1.2578,0;

Duplicates ChEBI29863

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29863.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29863.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29863.sdf

Formula	C₂₄H₁₂
MW	300.36
InChIKey	VPUGDVKSAQVFFS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	7
Number_Bonds	42
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	7.52
logP	6.9192
PSA	0
MR	105.036
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.61262
PM7_Total_Energy_ev	-3109.8104
PM7_Electronic_Energy_ev	-24931.02588
PM7_Dipole_Debye	0.00046
PM7_Point_Group	D6h
PM7_HOMO_Energy_ev	-8.191
PM7_LUMO_Energy_ev	-1.299
PM7_COSMO_Area_square_ang	288.91
PM7_COSMO_Volue_cubic_ang	341.42
PM7_Electron_Affinity_ev	1.299
PM7_Ionization_Energy_ev	8.191
PM7_Energy_Gap_ev	6.892
PM7_Global_Hardness_ev	3.446
PM7_Global_Softness_ev	0.2901915264074289
PM7_Chemical_Potential_ev	-4.745
PM7_Electronigativity_ev	4.745
PM7_Back_Donation_Energy_ev	-0.8615
PM7_Electrophilicity_ev	3.266834735925711
OPENEYE_Name	coronene
SMILES	c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67
Canonical_SMILES	c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1
InChI	1/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H
InChI_3D	1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H
AuxInfo	1/0/N:1,3,2,4,5,6,7,8,9,11,10,12,13,14,15,16,17,18,19,20,21,22,23,24/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/rA:36nCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;d2;;d5;;d7;;d9;;d11;s1s2;s3s5;s4s7;s6s9;s8s11;s10s12;d13;d14s19;d15s19;d16s20;d17s21;d18s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;-.8796,1.5228,0;.0041,-1.0093,0;-1.7599,2.0236,0;-.8763,-2.528,0;-1.7493,-3.0332,0;-3.5132,2.0174,0;-4.3886,1.5098,0;-3.501,-3.0266,0;-4.3732,-2.5242,0;-5.2403,-.0056,0;-5.2396,-1.008,0;-.8737,.5022,0;-.8749,-1.5208,0;-2.6335,1.5142,0;-2.6299,-2.5252,0;-4.3654,.4995,0;-4.3736,-1.5099,0;-1.7519,-.0032,0;-1.7497,-1.0105,0;-2.6326,.4976,0;-2.6254,-1.5147,0;-3.4961,-.0068,0;-3.4996,-1.0109,0;.4323,.2513,0;-.4481,1.7754,0;.438,-1.2577,0;-1.7626,2.5236,0;-.4433,-2.7781,0;-1.749,-3.5332,0;-3.5147,2.5174,0;-4.8247,1.7544,0;-3.5011,-3.5266,0;-4.806,-2.7745,0;-5.6734,.2443,0;-5.6727,-1.2578,0;
Duplicates	ChEBI29863
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29863.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29863.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29863.sdf