CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33165 (10523)

Formula C₃₄H₂₀

MW 428.53

InChIKey PFTXKXWAXWAZBP-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 191.36044

PM7_Total_Energy_ev -4443.10613

PM7_Electronic_Energy_ev -38296.69618

PM7_Dipole_Debye 0.00112

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -7.047

PM7_LUMO_Energy_ev -2.545

PM7_COSMO_Area_square_ang 440.49

PM7_COSMO_Volue_cubic_ang 509.5

PM7_Electron_Affinity_ev 2.545

PM7_Ionization_Energy_ev 7.047

PM7_Energy_Gap_ev 4.502

PM7_Global_Hardness_ev 2.251

PM7_Global_Softness_ev 0.44424700133274103

PM7_Chemical_Potential_ev -4.796

PM7_Electronigativity_ev 4.796

PM7_Back_Donation_Energy_ev -0.56275

PM7_Electrophilicity_ev 5.109199466903599

OPENEYE_Name octacyclo[16.16.0.0^{3,16}.0^{5,14}.0^{7,12}.0^{20,33}.0^{22,31}.0^{24,29}]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene

SMILES c1ccc2cc3cc4cc5cc6cc7cc8ccccc8cc7cc6cc5cc4cc3cc2c1

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

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34/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)(29,30,31,32)(33,34)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;;;;;;;;;;;;;d5s9;d6s10s21;s7d11;s8d12s23;d9s13;d10s14s25;s11d15;s12d16s27;d13s17;d14s18s29;s15d19;s16d20s31;d17s19;d18s20s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;.0013,1.0062,0;13.935,.1647,0;13.9126,1.1796,0;.8692,-.5021,0;.867,1.5081,0;13.0687,-.3568,0;13.029,1.6635,0;2.6077,-.4947,0;2.6009,1.5143,0;11.3249,-.3919,0;11.2858,1.6265,0;4.3503,-.4882,0;4.3366,1.5273,0;9.5771,-.4201,0;9.5477,1.5931,0;6.094,-.4703,0;6.0748,1.5437,0;7.838,-.446,0;7.8107,1.5657,0;1.7379,.0051,0;1.737,1.0106,0;12.1857,.1317,0;12.1684,1.1429,0;3.4758,.0101,0;3.4715,1.019,0;10.4429,.0963,0;10.4257,1.1066,0;5.2188,.0253,0;5.2118,1.0334,0;8.6998,.0709,0;8.6875,1.0787,0;6.9618,.0456,0;6.9507,1.0525,0;-.4332,-.2497,0;-.4318,1.2561,0;14.373,-.0765,0;14.3399,1.4392,0;.8704,-1.0021,0;.8655,2.0081,0;13.0778,-.8567,0;13.0182,2.1634,0;2.609,-.9947,0;2.5982,2.0143,0;11.3351,-.8918,0;11.2752,2.1264,0;4.3543,-.9882,0;4.3322,2.0273,0;9.584,-.9201,0;9.5395,2.093,0;6.0993,-.9703,0;6.0691,2.0437,0;7.8452,-.946,0;7.8029,2.0656,0;

Duplicates ChEBI33165

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33165.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33165.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33165.sdf

Formula	C₃₄H₂₀
MW	428.53
InChIKey	PFTXKXWAXWAZBP-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	191.36044
PM7_Total_Energy_ev	-4443.10613
PM7_Electronic_Energy_ev	-38296.69618
PM7_Dipole_Debye	0.00112
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-7.047
PM7_LUMO_Energy_ev	-2.545
PM7_COSMO_Area_square_ang	440.49
PM7_COSMO_Volue_cubic_ang	509.5
PM7_Electron_Affinity_ev	2.545
PM7_Ionization_Energy_ev	7.047
PM7_Energy_Gap_ev	4.502
PM7_Global_Hardness_ev	2.251
PM7_Global_Softness_ev	0.44424700133274103
PM7_Chemical_Potential_ev	-4.796
PM7_Electronigativity_ev	4.796
PM7_Back_Donation_Energy_ev	-0.56275
PM7_Electrophilicity_ev	5.109199466903599
OPENEYE_Name	octacyclo[16.16.0.0^{3,16}.0^{5,14}.0^{7,12}.0^{20,33}.0^{22,31}.0^{24,29}]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
SMILES	c1ccc2cc3cc4cc5cc6cc7cc8ccccc8cc7cc6cc5cc4cc3cc2c1
Canonical_SMILES	c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cc2c(c1)cccc2
InChI	1/C34H20/c1-2-6-22-10-26-14-30-18-34-20-32-16-28-12-24-8-4-3-7-23(24)11-27(28)15-31(32)19-33(34)17-29(30)13-25(26)9-21(22)5-1/h1-20H
InChI_3D	1S/C34H20/c1-2-6-22-10-26-14-30-18-34-20-32-16-28-12-24-8-4-3-7-23(24)11-27(28)15-31(32)19-33(34)17-29(30)13-25(26)9-21(22)5-1/h1-20H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34/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)(29,30,31,32)(33,34)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;;;;;;;;;;;;;d5s9;d6s10s21;s7d11;s8d12s23;d9s13;d10s14s25;s11d15;s12d16s27;d13s17;d14s18s29;s15d19;s16d20s31;d17s19;d18s20s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;.0013,1.0062,0;13.935,.1647,0;13.9126,1.1796,0;.8692,-.5021,0;.867,1.5081,0;13.0687,-.3568,0;13.029,1.6635,0;2.6077,-.4947,0;2.6009,1.5143,0;11.3249,-.3919,0;11.2858,1.6265,0;4.3503,-.4882,0;4.3366,1.5273,0;9.5771,-.4201,0;9.5477,1.5931,0;6.094,-.4703,0;6.0748,1.5437,0;7.838,-.446,0;7.8107,1.5657,0;1.7379,.0051,0;1.737,1.0106,0;12.1857,.1317,0;12.1684,1.1429,0;3.4758,.0101,0;3.4715,1.019,0;10.4429,.0963,0;10.4257,1.1066,0;5.2188,.0253,0;5.2118,1.0334,0;8.6998,.0709,0;8.6875,1.0787,0;6.9618,.0456,0;6.9507,1.0525,0;-.4332,-.2497,0;-.4318,1.2561,0;14.373,-.0765,0;14.3399,1.4392,0;.8704,-1.0021,0;.8655,2.0081,0;13.0778,-.8567,0;13.0182,2.1634,0;2.609,-.9947,0;2.5982,2.0143,0;11.3351,-.8918,0;11.2752,2.1264,0;4.3543,-.9882,0;4.3322,2.0273,0;9.584,-.9201,0;9.5395,2.093,0;6.0993,-.9703,0;6.0691,2.0437,0;7.8452,-.946,0;7.8029,2.0656,0;
Duplicates	ChEBI33165
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33165.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33165.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33165.sdf