CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33150 (10511)

Formula C₂₆H₁₆

MW 328.41

InChIKey UOYPNWSDSPYOSN-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 123.61777

PM7_Total_Energy_ev -3407.87904

PM7_Electronic_Energy_ev -29092.63077

PM7_Dipole_Debye 0.05154

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.309

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 322.45

PM7_COSMO_Volue_cubic_ang 397.51

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 8.309

PM7_Energy_Gap_ev 7.228

PM7_Global_Hardness_ev 3.614

PM7_Global_Softness_ev 0.27670171555063644

PM7_Chemical_Potential_ev -4.695

PM7_Electronigativity_ev 4.695

PM7_Back_Donation_Energy_ev -0.9035

PM7_Electrophilicity_ev 3.0496714167127834

OPENEYE_Name hexahelicene

SMILES c1ccc2c(c1)ccc3c2c4c(cc3)ccc5c4c6ccccc6cc5

Canonical_SMILES c1ccc2c(c1)ccc1c2c2c(cc1)ccc1c2c2ccccc2cc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)/rA:42nCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;;;d13;d14;d5s9;d6s10;s11s13;s12s14;s15s16;d7s17;d8s18;d19s22;d20s23;d21s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;2.4385,-.0109,0;1.0357,-.5924,0;1.4346,-.615,0;-1.0306,-.5976,0;3.4573,-.5795,0;1.0397,-1.7947,0;1.4565,-1.7775,0;-1.9738,-2.5253,0;4.5228,-2.2546,0;-1.9726,-3.72,0;4.5392,-3.4286,0;-.6946,-5.4973,0;3.4592,-5.4433,0;.3367,-6.0826,0;2.382,-6.0546,0;-1.0322,-1.7954,0;3.4743,-1.7439,0;-.7036,-4.314,0;3.4423,-4.2579,0;1.3565,-5.475,0;.0026,-2.393,0;2.4896,-2.2868,0;.0967,-3.7143,0;2.4179,-3.6838,0;1.4076,-4.2823,0;-.0015,.5,0;2.4303,.489,0;1.4678,-.3408,0;.997,-.373,0;-1.4637,-.3477,0;3.8866,-.3232,0;1.4731,-2.0441,0;1.0344,-2.0456,0;-2.4229,-2.3055,0;4.9449,-1.9866,0;-2.3944,-3.9886,0;4.9884,-3.6482,0;-1.1257,-5.7505,0;3.8931,-5.6918,0;.342,-6.5826,0;2.3824,-6.5546,0;

Duplicates ChEBI33150

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33150.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33150.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33150.sdf

Formula	C₂₆H₁₆
MW	328.41
InChIKey	UOYPNWSDSPYOSN-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	123.61777
PM7_Total_Energy_ev	-3407.87904
PM7_Electronic_Energy_ev	-29092.63077
PM7_Dipole_Debye	0.05154
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.309
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	322.45
PM7_COSMO_Volue_cubic_ang	397.51
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	8.309
PM7_Energy_Gap_ev	7.228
PM7_Global_Hardness_ev	3.614
PM7_Global_Softness_ev	0.27670171555063644
PM7_Chemical_Potential_ev	-4.695
PM7_Electronigativity_ev	4.695
PM7_Back_Donation_Energy_ev	-0.9035
PM7_Electrophilicity_ev	3.0496714167127834
OPENEYE_Name	hexahelicene
SMILES	c1ccc2c(c1)ccc3c2c4c(cc3)ccc5c4c6ccccc6cc5
Canonical_SMILES	c1ccc2c(c1)ccc1c2c2c(cc1)ccc1c2c2ccccc2cc1
InChI	1/C26H16/c1-3-7-22-17(5-1)9-11-19-13-15-21-16-14-20-12-10-18-6-2-4-8-23(18)25(20)26(21)24(19)22/h1-16H
InChI_3D	1S/C26H16/c1-3-7-22-17(5-1)9-11-19-13-15-21-16-14-20-12-10-18-6-2-4-8-23(18)25(20)26(21)24(19)22/h1-16H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)/rA:42nCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;;;d13;d14;d5s9;d6s10;s11s13;s12s14;s15s16;d7s17;d8s18;d19s22;d20s23;d21s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;2.4385,-.0109,0;1.0357,-.5924,0;1.4346,-.615,0;-1.0306,-.5976,0;3.4573,-.5795,0;1.0397,-1.7947,0;1.4565,-1.7775,0;-1.9738,-2.5253,0;4.5228,-2.2546,0;-1.9726,-3.72,0;4.5392,-3.4286,0;-.6946,-5.4973,0;3.4592,-5.4433,0;.3367,-6.0826,0;2.382,-6.0546,0;-1.0322,-1.7954,0;3.4743,-1.7439,0;-.7036,-4.314,0;3.4423,-4.2579,0;1.3565,-5.475,0;.0026,-2.393,0;2.4896,-2.2868,0;.0967,-3.7143,0;2.4179,-3.6838,0;1.4076,-4.2823,0;-.0015,.5,0;2.4303,.489,0;1.4678,-.3408,0;.997,-.373,0;-1.4637,-.3477,0;3.8866,-.3232,0;1.4731,-2.0441,0;1.0344,-2.0456,0;-2.4229,-2.3055,0;4.9449,-1.9866,0;-2.3944,-3.9886,0;4.9884,-3.6482,0;-1.1257,-5.7505,0;3.8931,-5.6918,0;.342,-6.5826,0;2.3824,-6.5546,0;
Duplicates	ChEBI33150
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33150.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33150.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33150.sdf