CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33090 (10494)

Formula C₂₂H₁₄

MW 278.35

InChIKey GBROPGWFBFCKAG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 40

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 7.39

logP 6.2994

PSA 0

MR 96.466

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.95518

PM7_Total_Energy_ev -2890.28017

PM7_Electronic_Energy_ev -21387.79852

PM7_Dipole_Debye 0.01318

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.269

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 297.62

PM7_COSMO_Volue_cubic_ang 336.15

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 8.269

PM7_Energy_Gap_ev 7.06

PM7_Global_Hardness_ev 3.53

PM7_Global_Softness_ev 0.28328611898017

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -0.8825

PM7_Electrophilicity_ev 3.181036968838527

OPENEYE_Name picene

SMILES c1ccc2c(c1)ccc3c2ccc4c3ccc5c4cccc5

Canonical_SMILES c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1

InChI 1/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H

InChI_3D 1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,21,22,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:36nCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;;d13;d5s9;d6s10;d7s15;d8s16;s11;s12s19;s13s17d19;s14s18d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;6.9982,4.0965,0;.0015,1.0247,0;6.1179,4.5898,0;.8855,-.5114,0;7.0072,3.0915,0;.8832,1.536,0;5.2574,4.0777,0;2.6562,-.5039,0;6.1565,1.5628,0;3.5418,.0098,0;5.281,1.0517,0;2.6401,2.5522,0;3.5105,3.0678,0;1.7702,.0051,0;6.1432,2.582,0;1.7692,1.0293,0;5.2686,3.0777,0;3.5317,1.0396,0;4.4023,1.5534,0;2.6493,1.5422,0;4.3987,2.5674,0;-.4332,-.2497,0;7.4285,4.3512,0;-.4316,1.2746,0;6.1114,5.0898,0;.8867,-1.0114,0;7.4425,2.8454,0;.8817,2.036,0;4.8214,4.3224,0;2.6572,-1.0039,0;6.5917,1.3167,0;3.9763,-.2376,0;5.2834,.5517,0;2.2046,2.7978,0;3.5051,3.5678,0;

Duplicates ChEBI33090

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33090.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33090.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33090.sdf

Formula	C₂₂H₁₄
MW	278.35
InChIKey	GBROPGWFBFCKAG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	40
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	7.39
logP	6.2994
PSA	0
MR	96.466
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.95518
PM7_Total_Energy_ev	-2890.28017
PM7_Electronic_Energy_ev	-21387.79852
PM7_Dipole_Debye	0.01318
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.269
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	297.62
PM7_COSMO_Volue_cubic_ang	336.15
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	8.269
PM7_Energy_Gap_ev	7.06
PM7_Global_Hardness_ev	3.53
PM7_Global_Softness_ev	0.28328611898017
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-0.8825
PM7_Electrophilicity_ev	3.181036968838527
OPENEYE_Name	picene
SMILES	c1ccc2c(c1)ccc3c2ccc4c3ccc5c4cccc5
Canonical_SMILES	c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1
InChI	1/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H
InChI_3D	1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,21,22,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:36nCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;;d13;d5s9;d6s10;d7s15;d8s16;s11;s12s19;s13s17d19;s14s18d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;6.9982,4.0965,0;.0015,1.0247,0;6.1179,4.5898,0;.8855,-.5114,0;7.0072,3.0915,0;.8832,1.536,0;5.2574,4.0777,0;2.6562,-.5039,0;6.1565,1.5628,0;3.5418,.0098,0;5.281,1.0517,0;2.6401,2.5522,0;3.5105,3.0678,0;1.7702,.0051,0;6.1432,2.582,0;1.7692,1.0293,0;5.2686,3.0777,0;3.5317,1.0396,0;4.4023,1.5534,0;2.6493,1.5422,0;4.3987,2.5674,0;-.4332,-.2497,0;7.4285,4.3512,0;-.4316,1.2746,0;6.1114,5.0898,0;.8867,-1.0114,0;7.4425,2.8454,0;.8817,2.036,0;4.8214,4.3224,0;2.6572,-1.0039,0;6.5917,1.3167,0;3.9763,-.2376,0;5.2834,.5517,0;2.2046,2.7978,0;3.5051,3.5678,0;
Duplicates	ChEBI33090
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33090.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33090.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33090.sdf