CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33160 (10520)

Formula C₃₄H₂₀

MW 428.53

InChIKey WTFQBTLMPISHTA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 8

Number_Bonds 61

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 11.22

logP 9.759

PSA 0

MR 148.984

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.31321

PM7_Total_Energy_ev -4443.86967

PM7_Electronic_Energy_ev -38878.31703

PM7_Dipole_Debye 0.12511

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.59

PM7_LUMO_Energy_ev -1.971

PM7_COSMO_Area_square_ang 438.64

PM7_COSMO_Volue_cubic_ang 509.62

PM7_Electron_Affinity_ev 1.971

PM7_Ionization_Energy_ev 7.59

PM7_Energy_Gap_ev 5.619

PM7_Global_Hardness_ev 2.8095

PM7_Global_Softness_ev 0.3559352197899982

PM7_Chemical_Potential_ev -4.7805

PM7_Electronigativity_ev 4.7805

PM7_Back_Donation_Energy_ev -0.702375

PM7_Electrophilicity_ev 4.0671258675920985

OPENEYE_Name octacyclo[16.16.0.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,33}.0^{22,31}.0^{24,29}]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene

SMILES c1ccc2cc3cc4c(ccc5c4cc6cc7cc8ccccc8cc7cc6c5)cc3cc2c1

Canonical_SMILES c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)ccc2c1cc1cc3ccccc3cc1c2

InChI 1/C34H20/c1-2-7-23-13-29-18-32-20-34-26(16-30(32)17-28(29)12-22(23)6-1)10-9-25-15-27-11-21-5-3-4-8-24(21)14-31(27)19-33(25)34/h1-20H

InChI_3D 1S/C34H20/c1-2-7-23-13-29-18-32-20-34-26(16-30(32)17-28(29)12-22(23)6-1)10-9-25-15-27-11-21-5-3-4-8-24(21)14-31(27)19-33(25)34/h1-20H

AuxInfo 1/0/N:2,3,1,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;d9;;;;;;;;;;;d5s11;d6s12;d7s13s22;d8s14s21;s9d15;s10d16;d11s15;d12s17;d13s18s28;s16d17;d14s19s27;d18s20s30;d19s25;d20s26s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;5.5,11.2583,0;4.5,11.2583,0;-.5,.866,0;1,0,0;6,10.3923,0;4,10.3923,0;0,1.7321,0;5.5,2.5981,0;6,3.4641,0;2.5,.866,0;6,8.6603,0;4,8.6603,0;1.5,2.5981,0;4,1.732,0;6,5.1961,0;6,6.9282,0;4,6.9282,0;3,3.4641,0;4,5.1962,0;1.5,.866,0;5.5,9.5263,0;4.5,9.5263,0;1,1.7321,0;4.5,2.5981,0;5.5,4.3301,0;3,1.732,0;5.5,7.7942,0;4.5,7.7942,0;5.5,6.0622,0;2.5,2.5981,0;4.5,6.0622,0;4,3.4641,0;4.5,4.3301,0;-.25,-.433,0;5.75,11.6913,0;4.25,11.6913,0;-1,.866,0;1.25,-.433,0;6.5,10.3923,0;3.5,10.3923,0;-.25,2.1651,0;5.75,2.1651,0;6.5,3.4641,0;2.75,.433,0;6.5,8.6602,0;3.5,8.6603,0;1.25,3.0311,0;4.25,1.299,0;6.5,5.1961,0;6.5,6.9282,0;3.5,6.9282,0;2.75,3.8971,0;3.5,5.1962,0;

Duplicates ChEBI33160

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33160.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33160.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33160.sdf

Formula	C₃₄H₂₀
MW	428.53
InChIKey	WTFQBTLMPISHTA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	8
Number_Bonds	61
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	11.22
logP	9.759
PSA	0
MR	148.984
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.31321
PM7_Total_Energy_ev	-4443.86967
PM7_Electronic_Energy_ev	-38878.31703
PM7_Dipole_Debye	0.12511
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.59
PM7_LUMO_Energy_ev	-1.971
PM7_COSMO_Area_square_ang	438.64
PM7_COSMO_Volue_cubic_ang	509.62
PM7_Electron_Affinity_ev	1.971
PM7_Ionization_Energy_ev	7.59
PM7_Energy_Gap_ev	5.619
PM7_Global_Hardness_ev	2.8095
PM7_Global_Softness_ev	0.3559352197899982
PM7_Chemical_Potential_ev	-4.7805
PM7_Electronigativity_ev	4.7805
PM7_Back_Donation_Energy_ev	-0.702375
PM7_Electrophilicity_ev	4.0671258675920985
OPENEYE_Name	octacyclo[16.16.0.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,33}.0^{22,31}.0^{24,29}]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene
SMILES	c1ccc2cc3cc4c(ccc5c4cc6cc7cc8ccccc8cc7cc6c5)cc3cc2c1
Canonical_SMILES	c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)ccc2c1cc1cc3ccccc3cc1c2
InChI	1/C34H20/c1-2-7-23-13-29-18-32-20-34-26(16-30(32)17-28(29)12-22(23)6-1)10-9-25-15-27-11-21-5-3-4-8-24(21)14-31(27)19-33(25)34/h1-20H
InChI_3D	1S/C34H20/c1-2-7-23-13-29-18-32-20-34-26(16-30(32)17-28(29)12-22(23)6-1)10-9-25-15-27-11-21-5-3-4-8-24(21)14-31(27)19-33(25)34/h1-20H
AuxInfo	1/0/N:2,3,1,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;d9;;;;;;;;;;;d5s11;d6s12;d7s13s22;d8s14s21;s9d15;s10d16;d11s15;d12s17;d13s18s28;s16d17;d14s19s27;d18s20s30;d19s25;d20s26s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;5.5,11.2583,0;4.5,11.2583,0;-.5,.866,0;1,0,0;6,10.3923,0;4,10.3923,0;0,1.7321,0;5.5,2.5981,0;6,3.4641,0;2.5,.866,0;6,8.6603,0;4,8.6603,0;1.5,2.5981,0;4,1.732,0;6,5.1961,0;6,6.9282,0;4,6.9282,0;3,3.4641,0;4,5.1962,0;1.5,.866,0;5.5,9.5263,0;4.5,9.5263,0;1,1.7321,0;4.5,2.5981,0;5.5,4.3301,0;3,1.732,0;5.5,7.7942,0;4.5,7.7942,0;5.5,6.0622,0;2.5,2.5981,0;4.5,6.0622,0;4,3.4641,0;4.5,4.3301,0;-.25,-.433,0;5.75,11.6913,0;4.25,11.6913,0;-1,.866,0;1.25,-.433,0;6.5,10.3923,0;3.5,10.3923,0;-.25,2.1651,0;5.75,2.1651,0;6.5,3.4641,0;2.75,.433,0;6.5,8.6602,0;3.5,8.6603,0;1.25,3.0311,0;4.25,1.299,0;6.5,5.1961,0;6.5,6.9282,0;3.5,6.9282,0;2.75,3.8971,0;3.5,5.1962,0;
Duplicates	ChEBI33160
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33160.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33160.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33160.sdf