CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33159 (10519)

Formula C₃₀H₁₆

MW 376.46

InChIKey LNKHTYQPVMAJSF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 8

Number_Bonds 53

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 9.6

logP 8.6346

PSA 0

MR 131.356

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.69162

PM7_Total_Energy_ev -3899.72884

PM7_Electronic_Energy_ev -34032.56439

PM7_Dipole_Debye 0.00101

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -7.419

PM7_LUMO_Energy_ev -2.073

PM7_COSMO_Area_square_ang 366.57

PM7_COSMO_Volue_cubic_ang 435.03

PM7_Electron_Affinity_ev 2.073

PM7_Ionization_Energy_ev 7.419

PM7_Energy_Gap_ev 5.346

PM7_Global_Hardness_ev 2.673

PM7_Global_Softness_ev 0.37411148522259635

PM7_Chemical_Potential_ev -4.746

PM7_Electronigativity_ev 4.746

PM7_Back_Donation_Energy_ev -0.66825

PM7_Electrophilicity_ev 4.213340067340067

OPENEYE_Name pyranthrene

SMILES c1ccc2c(c1)cc3ccc4cc5c6ccccc6cc7c5c8c4c3c2cc8cc7

Canonical_SMILES c1ccc2c(c1)c1cc3ccc4c5c3c3c1c(c2)ccc3cc5c1c(c4)cccc1

InChI 1/C30H16/c1-3-7-23-17(5-1)13-19-9-11-22-16-26-24-8-4-2-6-18(24)14-20-10-12-21-15-25(23)27(19)29(22)30(21)28(20)26/h1-16H

InChI_3D 1S/C30H16/c1-3-7-23-17(5-1)13-19-9-11-22-16-26-24-8-4-2-6-18(24)14-20-10-12-21-15-25(23)27(19)29(22)30(21)28(20)26/h1-16H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30/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)(27,28)(29,30)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;;;;;d5s13;d6s14;s9d13;s10d14;s12d15;s11d16;d7s17;d8s18;s15s23;s16s24;s19d25;s20d26;s22s27;s21s28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;8.7243,4.1148,0;.0015,1.0138,0;8.7368,3.0947,0;.8758,-.5058,0;7.841,4.6096,0;.8736,1.5195,0;7.8613,2.5791,0;4.3833,-.4919,0;4.3286,4.5541,0;5.2606,.021,0;3.4626,4.0284,0;2.6275,-.4984,0;6.0801,4.5909,0;2.6175,2.5263,0;6.1199,1.5508,0;1.7511,.0052,0;6.9711,4.0947,0;3.5021,.0103,0;5.2115,4.0656,0;3.4852,3.0234,0;5.2494,1.0388,0;1.7501,1.0182,0;6.9787,3.0784,0;2.6263,1.5224,0;6.1113,2.5618,0;3.4977,1.0268,0;5.2299,3.0587,0;4.3691,1.5336,0;4.3645,2.5393,0;-.4332,-.2497,0;9.1541,4.3702,0;-.4316,1.2637,0;9.1724,2.8492,0;.877,-1.0058,0;7.835,5.1096,0;.8721,2.0195,0;7.8656,2.0791,0;4.3861,-.9919,0;4.3185,5.054,0;5.6957,-.2254,0;3.0241,4.2687,0;2.6288,-.9984,0;6.0712,5.0908,0;2.1838,2.7751,0;6.555,1.3044,0;

Duplicates ChEBI33159

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33159.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33159.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33159.sdf

Formula	C₃₀H₁₆
MW	376.46
InChIKey	LNKHTYQPVMAJSF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	8
Number_Bonds	53
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	9.6
logP	8.6346
PSA	0
MR	131.356
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.69162
PM7_Total_Energy_ev	-3899.72884
PM7_Electronic_Energy_ev	-34032.56439
PM7_Dipole_Debye	0.00101
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-7.419
PM7_LUMO_Energy_ev	-2.073
PM7_COSMO_Area_square_ang	366.57
PM7_COSMO_Volue_cubic_ang	435.03
PM7_Electron_Affinity_ev	2.073
PM7_Ionization_Energy_ev	7.419
PM7_Energy_Gap_ev	5.346
PM7_Global_Hardness_ev	2.673
PM7_Global_Softness_ev	0.37411148522259635
PM7_Chemical_Potential_ev	-4.746
PM7_Electronigativity_ev	4.746
PM7_Back_Donation_Energy_ev	-0.66825
PM7_Electrophilicity_ev	4.213340067340067
OPENEYE_Name	pyranthrene
SMILES	c1ccc2c(c1)cc3ccc4cc5c6ccccc6cc7c5c8c4c3c2cc8cc7
Canonical_SMILES	c1ccc2c(c1)c1cc3ccc4c5c3c3c1c(c2)ccc3cc5c1c(c4)cccc1
InChI	1/C30H16/c1-3-7-23-17(5-1)13-19-9-11-22-16-26-24-8-4-2-6-18(24)14-20-10-12-21-15-25(23)27(19)29(22)30(21)28(20)26/h1-16H
InChI_3D	1S/C30H16/c1-3-7-23-17(5-1)13-19-9-11-22-16-26-24-8-4-2-6-18(24)14-20-10-12-21-15-25(23)27(19)29(22)30(21)28(20)26/h1-16H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30/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)(27,28)(29,30)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;;;;;d5s13;d6s14;s9d13;s10d14;s12d15;s11d16;d7s17;d8s18;s15s23;s16s24;s19d25;s20d26;s22s27;s21s28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;8.7243,4.1148,0;.0015,1.0138,0;8.7368,3.0947,0;.8758,-.5058,0;7.841,4.6096,0;.8736,1.5195,0;7.8613,2.5791,0;4.3833,-.4919,0;4.3286,4.5541,0;5.2606,.021,0;3.4626,4.0284,0;2.6275,-.4984,0;6.0801,4.5909,0;2.6175,2.5263,0;6.1199,1.5508,0;1.7511,.0052,0;6.9711,4.0947,0;3.5021,.0103,0;5.2115,4.0656,0;3.4852,3.0234,0;5.2494,1.0388,0;1.7501,1.0182,0;6.9787,3.0784,0;2.6263,1.5224,0;6.1113,2.5618,0;3.4977,1.0268,0;5.2299,3.0587,0;4.3691,1.5336,0;4.3645,2.5393,0;-.4332,-.2497,0;9.1541,4.3702,0;-.4316,1.2637,0;9.1724,2.8492,0;.877,-1.0058,0;7.835,5.1096,0;.8721,2.0195,0;7.8656,2.0791,0;4.3861,-.9919,0;4.3185,5.054,0;5.6957,-.2254,0;3.0241,4.2687,0;2.6288,-.9984,0;6.0712,5.0908,0;2.1838,2.7751,0;6.555,1.3044,0;
Duplicates	ChEBI33159
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33159.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33159.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33159.sdf