CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33151 (10512)

Formula C₂₆H₁₆

MW 328.41

InChIKey PKIFBGYEEVFWTJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 47

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 8.67

logP 7.4526

PSA 0

MR 113.972

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.1382

PM7_Total_Energy_ev -3408.00782

PM7_Electronic_Energy_ev -26840.77951

PM7_Dipole_Debye 0.07533

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.848

PM7_LUMO_Energy_ev -1.67

PM7_COSMO_Area_square_ang 346.99

PM7_COSMO_Volue_cubic_ang 394.39

PM7_Electron_Affinity_ev 1.67

PM7_Ionization_Energy_ev 7.848

PM7_Energy_Gap_ev 6.178

PM7_Global_Hardness_ev 3.089

PM7_Global_Softness_ev 0.32372936225315635

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -0.77225

PM7_Electrophilicity_ev 3.665924409193914

OPENEYE_Name hexaphene

SMILES c1ccc2cc3c(ccc4c3cc5cc6ccccc6cc5c4)cc2c1

Canonical_SMILES c1ccc2c(c1)cc1c(c2)cc2c(c1)c1cc3ccccc3cc1cc2

InChI 1/C26H16/c1-2-7-19-13-24-16-26-22(14-23(24)12-18(19)6-1)10-9-21-11-17-5-3-4-8-20(17)15-25(21)26/h1-16H

InChI_3D 1S/C26H16/c1-2-7-19-13-24-16-26-22(14-23(24)12-18(19)6-1)10-9-21-11-17-5-3-4-8-20(17)15-25(21)26/h1-16H

AuxInfo 1/0/N:2,3,1,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26/rA:42nCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;d9;;;;;;;d5s11;d6s12;d7s13s18;d8s15s17;s9d11;s10d14;d12s14;d13s16s23;d15s21;d16s22s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;-8.6673,-4.0876,0;-8.6659,-3.0788,0;-.8834,.4903,0;.0131,-1.0059,0;-7.7956,-4.5911,0;-7.7978,-2.5754,0;-1.7425,-.0261,0;-1.6853,-4.0469,0;-2.5563,-4.5593,0;-.8367,-2.5249,0;-6.0523,-4.5837,0;-6.0591,-2.5693,0;-4.3048,-4.5774,0;-2.5874,-1.5398,0;-4.3186,-2.5562,0;-.8496,-1.5194,0;-6.9245,-4.0826,0;-6.9255,-3.0743,0;-1.7272,-1.0269,0;-1.7005,-3.035,0;-3.4339,-4.0623,0;-5.1817,-4.0775,0;-5.1861,-3.0659,0;-2.5756,-2.5397,0;-3.4411,-3.0514,0;.4292,.2565,0;-9.1005,-4.3373,0;-9.099,-2.8289,0;-.892,.9902,0;.4494,-1.2502,0;-7.7945,-5.0911,0;-7.7993,-2.0754,0;-2.1796,.2167,0;-1.2494,-4.2919,0;-2.5522,-5.0593,0;-.4009,-2.77,0;-6.051,-5.0837,0;-6.0617,-2.0693,0;-4.3008,-5.0774,0;-3.0236,-1.2954,0;-4.323,-2.0562,0;

Duplicates ChEBI33151

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33151.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33151.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33151.sdf

Formula	C₂₆H₁₆
MW	328.41
InChIKey	PKIFBGYEEVFWTJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	47
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	8.67
logP	7.4526
PSA	0
MR	113.972
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.1382
PM7_Total_Energy_ev	-3408.00782
PM7_Electronic_Energy_ev	-26840.77951
PM7_Dipole_Debye	0.07533
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.848
PM7_LUMO_Energy_ev	-1.67
PM7_COSMO_Area_square_ang	346.99
PM7_COSMO_Volue_cubic_ang	394.39
PM7_Electron_Affinity_ev	1.67
PM7_Ionization_Energy_ev	7.848
PM7_Energy_Gap_ev	6.178
PM7_Global_Hardness_ev	3.089
PM7_Global_Softness_ev	0.32372936225315635
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-0.77225
PM7_Electrophilicity_ev	3.665924409193914
OPENEYE_Name	hexaphene
SMILES	c1ccc2cc3c(ccc4c3cc5cc6ccccc6cc5c4)cc2c1
Canonical_SMILES	c1ccc2c(c1)cc1c(c2)cc2c(c1)c1cc3ccccc3cc1cc2
InChI	1/C26H16/c1-2-7-19-13-24-16-26-22(14-23(24)12-18(19)6-1)10-9-21-11-17-5-3-4-8-20(17)15-25(21)26/h1-16H
InChI_3D	1S/C26H16/c1-2-7-19-13-24-16-26-22(14-23(24)12-18(19)6-1)10-9-21-11-17-5-3-4-8-20(17)15-25(21)26/h1-16H
AuxInfo	1/0/N:2,3,1,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26/rA:42nCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;d9;;;;;;;d5s11;d6s12;d7s13s18;d8s15s17;s9d11;s10d14;d12s14;d13s16s23;d15s21;d16s22s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;-8.6673,-4.0876,0;-8.6659,-3.0788,0;-.8834,.4903,0;.0131,-1.0059,0;-7.7956,-4.5911,0;-7.7978,-2.5754,0;-1.7425,-.0261,0;-1.6853,-4.0469,0;-2.5563,-4.5593,0;-.8367,-2.5249,0;-6.0523,-4.5837,0;-6.0591,-2.5693,0;-4.3048,-4.5774,0;-2.5874,-1.5398,0;-4.3186,-2.5562,0;-.8496,-1.5194,0;-6.9245,-4.0826,0;-6.9255,-3.0743,0;-1.7272,-1.0269,0;-1.7005,-3.035,0;-3.4339,-4.0623,0;-5.1817,-4.0775,0;-5.1861,-3.0659,0;-2.5756,-2.5397,0;-3.4411,-3.0514,0;.4292,.2565,0;-9.1005,-4.3373,0;-9.099,-2.8289,0;-.892,.9902,0;.4494,-1.2502,0;-7.7945,-5.0911,0;-7.7993,-2.0754,0;-2.1796,.2167,0;-1.2494,-4.2919,0;-2.5522,-5.0593,0;-.4009,-2.77,0;-6.051,-5.0837,0;-6.0617,-2.0693,0;-4.3008,-5.0774,0;-3.0236,-1.2954,0;-4.323,-2.0562,0;
Duplicates	ChEBI33151
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33151.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33151.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33151.sdf