CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33152 (10513)

Formula C₂₆H₁₆

MW 328.41

InChIKey QSQIGGCOCHABAP-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 140.30424

PM7_Total_Energy_ev -3407.36837

PM7_Electronic_Energy_ev -26481.19912

PM7_Dipole_Debye 0.00057

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -7.275

PM7_LUMO_Energy_ev -2.265

PM7_COSMO_Area_square_ang 348.68

PM7_COSMO_Volue_cubic_ang 394.18

PM7_Electron_Affinity_ev 2.265

PM7_Ionization_Energy_ev 7.275

PM7_Energy_Gap_ev 5.01

PM7_Global_Hardness_ev 2.505

PM7_Global_Softness_ev 0.3992015968063872

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -0.62625

PM7_Electrophilicity_ev 4.541497005988024

OPENEYE_Name hexacene

SMILES c1ccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2c1

Canonical_SMILES c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cc2c(c1)cccc2

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

InChI_3D 1S/C26H16/c1-2-6-18-10-22-14-26-16-24-12-20-8-4-3-7-19(20)11-23(24)15-25(26)13-21(22)9-17(18)5-1/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)(21,22,23,24)(25,26)/rA:42nCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;;;;;;;;;d5s9;d6s10s17;s7d11;s8d12s19;d9s13;d10s14s21;s11d15;s12d16s23;d13s15;d14s16s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;.0015,1.0062,0;10.443,.0951,0;10.4258,1.1066,0;.8692,-.5021,0;.8671,1.5081,0;9.5773,-.4201,0;9.5477,1.5931,0;2.6078,-.4947,0;2.6009,1.5143,0;7.8381,-.446,0;7.8107,1.5657,0;4.3504,-.4882,0;4.3366,1.5273,0;6.094,-.4703,0;6.0749,1.5437,0;1.738,.0051,0;1.737,1.0106,0;8.6998,.0709,0;8.6876,1.0787,0;3.4759,.0101,0;3.4715,1.019,0;6.9619,.0456,0;6.9507,1.0525,0;5.2188,.0253,0;5.2118,1.0334,0;-.4332,-.2496,0;-.4316,1.2561,0;10.8797,-.1483,0;10.8544,1.3641,0;.8703,-1.0021,0;.8656,2.0081,0;9.584,-.9201,0;9.5394,2.093,0;2.6091,-.9947,0;2.5982,2.0143,0;7.8454,-.9459,0;7.8029,2.0656,0;4.3544,-.9882,0;4.3322,2.0273,0;6.0993,-.9703,0;6.0692,2.0437,0;

Duplicates ChEBI33152

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33152.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33152.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33152.sdf

Formula	C₂₆H₁₆
MW	328.41
InChIKey	QSQIGGCOCHABAP-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	140.30424
PM7_Total_Energy_ev	-3407.36837
PM7_Electronic_Energy_ev	-26481.19912
PM7_Dipole_Debye	0.00057
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-7.275
PM7_LUMO_Energy_ev	-2.265
PM7_COSMO_Area_square_ang	348.68
PM7_COSMO_Volue_cubic_ang	394.18
PM7_Electron_Affinity_ev	2.265
PM7_Ionization_Energy_ev	7.275
PM7_Energy_Gap_ev	5.01
PM7_Global_Hardness_ev	2.505
PM7_Global_Softness_ev	0.3992015968063872
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-0.62625
PM7_Electrophilicity_ev	4.541497005988024
OPENEYE_Name	hexacene
SMILES	c1ccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2c1
Canonical_SMILES	c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cc2c(c1)cccc2
InChI	1/C26H16/c1-2-6-18-10-22-14-26-16-24-12-20-8-4-3-7-19(20)11-23(24)15-25(26)13-21(22)9-17(18)5-1/h1-16H
InChI_3D	1S/C26H16/c1-2-6-18-10-22-14-26-16-24-12-20-8-4-3-7-19(20)11-23(24)15-25(26)13-21(22)9-17(18)5-1/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)(21,22,23,24)(25,26)/rA:42nCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;;;;;;;;;d5s9;d6s10s17;s7d11;s8d12s19;d9s13;d10s14s21;s11d15;s12d16s23;d13s15;d14s16s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;.0015,1.0062,0;10.443,.0951,0;10.4258,1.1066,0;.8692,-.5021,0;.8671,1.5081,0;9.5773,-.4201,0;9.5477,1.5931,0;2.6078,-.4947,0;2.6009,1.5143,0;7.8381,-.446,0;7.8107,1.5657,0;4.3504,-.4882,0;4.3366,1.5273,0;6.094,-.4703,0;6.0749,1.5437,0;1.738,.0051,0;1.737,1.0106,0;8.6998,.0709,0;8.6876,1.0787,0;3.4759,.0101,0;3.4715,1.019,0;6.9619,.0456,0;6.9507,1.0525,0;5.2188,.0253,0;5.2118,1.0334,0;-.4332,-.2496,0;-.4316,1.2561,0;10.8797,-.1483,0;10.8544,1.3641,0;.8703,-1.0021,0;.8656,2.0081,0;9.584,-.9201,0;9.5394,2.093,0;2.6091,-.9947,0;2.5982,2.0143,0;7.8454,-.9459,0;7.8029,2.0656,0;4.3544,-.9882,0;4.3322,2.0273,0;6.0993,-.9703,0;6.0692,2.0437,0;
Duplicates	ChEBI33152
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33152.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33152.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33152.sdf