CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35861 (11660)

Formula C₂₄H₁₄

MW 302.37

InChIKey JNTHRSHGARDABO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 6

Number_Bonds 43

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 7.86

logP 6.8904

PSA 0

MR 105.158

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.97615

PM7_Total_Energy_ev -3135.72168

PM7_Electronic_Energy_ev -25013.82272

PM7_Dipole_Debye 0.07158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.919

PM7_LUMO_Energy_ev -1.528

PM7_COSMO_Area_square_ang 306.78

PM7_COSMO_Volue_cubic_ang 355.72

PM7_Electron_Affinity_ev 1.528

PM7_Ionization_Energy_ev 7.919

PM7_Energy_Gap_ev 6.391

PM7_Global_Hardness_ev 3.1955

PM7_Global_Softness_ev 0.31294007197621654

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -0.798875

PM7_Electrophilicity_ev 3.4910737365044593

OPENEYE_Name hexacyclo[10.10.2.0^{2,7}.0^{8,24}.0^{15,23}.0^{17,22}]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene

SMILES c1ccc2c(c1)cc3ccc4cccc5c4c3c2c6c5cccc6

Canonical_SMILES c1ccc2c(c1)c1c3ccccc3c3c4c1c(c2)ccc4ccc3

InChI 1/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H

InChI_3D 1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H

AuxInfo 1/0/N:1,2,3,4,5,6,10,7,8,9,11,12,13,14,15,16,17,18,19,21,20,22,23,24/rA:38nCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;s4;d5;s5;;d12;;s10s12;d6s14;s13d14;d7s16;d8;d9s19;d11s19;d15s21;s17s22;s18s20d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;.0014,1.0215,0;2.6094,4.5514,0;1.743,4.0336,0;6.1586,2.5823,0;.8825,-.5096,0;.8803,1.5312,0;3.4856,4.0588,0;1.7588,3.0322,0;6.1668,1.5627,0;5.266,3.0838,0;5.3007,.0211,0;4.4167,-.4957,0;2.6475,-.5022,0;5.2896,1.0467,0;1.7644,.0052,0;3.5289,.0104,0;1.7635,1.026,0;3.4971,3.0557,0;2.6316,2.5441,0;4.3844,2.5593,0;4.3913,1.5474,0;3.5201,1.0362,0;2.6406,1.5374,0;-.4332,-.2497,0;-.4317,1.2714,0;2.6028,5.0514,0;1.3062,4.2769,0;6.5891,2.8366,0;.8837,-1.0096,0;.8788,2.0312,0;3.9157,4.3137,0;1.3295,2.7758,0;6.6018,1.3162,0;5.2598,3.5838,0;5.7357,-.2254,0;4.4194,-.9957,0;2.6488,-1.0022,0;

Duplicates ChEBI35861

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35861.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35861.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35861.sdf

Formula	C₂₄H₁₄
MW	302.37
InChIKey	JNTHRSHGARDABO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	6
Number_Bonds	43
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	7.86
logP	6.8904
PSA	0
MR	105.158
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.97615
PM7_Total_Energy_ev	-3135.72168
PM7_Electronic_Energy_ev	-25013.82272
PM7_Dipole_Debye	0.07158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.919
PM7_LUMO_Energy_ev	-1.528
PM7_COSMO_Area_square_ang	306.78
PM7_COSMO_Volue_cubic_ang	355.72
PM7_Electron_Affinity_ev	1.528
PM7_Ionization_Energy_ev	7.919
PM7_Energy_Gap_ev	6.391
PM7_Global_Hardness_ev	3.1955
PM7_Global_Softness_ev	0.31294007197621654
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-0.798875
PM7_Electrophilicity_ev	3.4910737365044593
OPENEYE_Name	hexacyclo[10.10.2.0^{2,7}.0^{8,24}.0^{15,23}.0^{17,22}]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
SMILES	c1ccc2c(c1)cc3ccc4cccc5c4c3c2c6c5cccc6
Canonical_SMILES	c1ccc2c(c1)c1c3ccccc3c3c4c1c(c2)ccc4ccc3
InChI	1/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H
InChI_3D	1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H
AuxInfo	1/0/N:1,2,3,4,5,6,10,7,8,9,11,12,13,14,15,16,17,18,19,21,20,22,23,24/rA:38nCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;s4;d5;s5;;d12;;s10s12;d6s14;s13d14;d7s16;d8;d9s19;d11s19;d15s21;s17s22;s18s20d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;.0014,1.0215,0;2.6094,4.5514,0;1.743,4.0336,0;6.1586,2.5823,0;.8825,-.5096,0;.8803,1.5312,0;3.4856,4.0588,0;1.7588,3.0322,0;6.1668,1.5627,0;5.266,3.0838,0;5.3007,.0211,0;4.4167,-.4957,0;2.6475,-.5022,0;5.2896,1.0467,0;1.7644,.0052,0;3.5289,.0104,0;1.7635,1.026,0;3.4971,3.0557,0;2.6316,2.5441,0;4.3844,2.5593,0;4.3913,1.5474,0;3.5201,1.0362,0;2.6406,1.5374,0;-.4332,-.2497,0;-.4317,1.2714,0;2.6028,5.0514,0;1.3062,4.2769,0;6.5891,2.8366,0;.8837,-1.0096,0;.8788,2.0312,0;3.9157,4.3137,0;1.3295,2.7758,0;6.6018,1.3162,0;5.2598,3.5838,0;5.7357,-.2254,0;4.4194,-.9957,0;2.6488,-1.0022,0;
Duplicates	ChEBI35861
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35861.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35861.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35861.sdf