CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33171 (10527)

Formula C₄₀H₂₄

MW 504.63

InChIKey FXHSCLHPAXBJGN-VRPJMXLBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 40

Number_Rings 9

Number_Bonds 72

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 2

XLogP3 0

XLogP 13.75

logP 11.2808

PSA 0

MR 171.768

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.65296

PM7_Total_Energy_ev -5235.51365

PM7_Electronic_Energy_ev -54664.92665

PM7_Dipole_Debye 0.00053

PM7_Point_Group D2d

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 495.76

PM7_COSMO_Volue_cubic_ang 602.58

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev -4.6915

PM7_Electronigativity_ev 4.6915

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 2.857350675061664

OPENEYE_Name nonacyclo[30.8.0.0^{2,11}.0^{4,9}.0^{12,21}.0^{14,19}.0^{22,31}.0^{24,29}.0^{34,39}]tetraconta-1(40),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-icosaene

SMILES c1ccc2cc-3c(cc2c1)-c4cc5ccccc5cc4-c6cc7ccccc7cc6-c8c3cc9ccccc9c8

Canonical_SMILES c1ccc2c(c1)cc1c(c2)c2cc3ccccc3cc2c2c(c3c1cc1ccccc1c3)cc1c(c2)cccc1

InChI 1/C40H24/c1-2-10-26-18-34-33(17-25(26)9-1)35-19-27-11-3-4-13-29(27)21-37(35)39-23-31-15-7-8-16-32(31)24-40(39)38-22-30-14-6-5-12-28(30)20-36(34)38/h1-24H/b35-33-,36-34-,39-37-,40-38-

InChI_3D 1S/C40H24/c1-2-10-26-18-34-33(17-25(26)9-1)35-19-27-11-3-4-13-29(27)21-37(35)39-23-31-15-7-8-16-32(31)24-40(39)38-22-30-14-6-5-12-28(30)20-36(34)38/h1-24H

AuxInfo 1/0/N:6,5,8,7,2,1,4,3,14,13,16,10,15,9,12,11,22,21,24,18,23,17,20,19,30,29,32,26,31,25,28,27,38,37,40,34,39,33,36,35/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)(33,34,35,36,37,38,39,40)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;d7;s1;s2;s3;s4;s5;s6;s7;s8;;;;;;;;;d9s17;d10s18s25;d11s19;d12s20s27;d13s21;d14s22s29;d15s23;d16s24s31;d17;d18s33;d19s33;d20s35;d21s34;d22s37;d23s36;d24s38s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;-.5,-.866,0;5.698,1.5268,0;6.564,1.0268,0;1.0268,-6.564,0;1.8928,-7.064,0;8.0908,-4.6712,0;7.5908,-5.5372,0;1,0,0;0,-1.7321,0;4.832,1.0268,0;6.564,.0268,0;1.0268,-5.564,0;2.7588,-6.564,0;7.5908,-3.8052,0;6.5908,-5.5372,0;2.5,-.866,0;1.5,-2.5981,0;3.9659,-.4732,0;5.698,-1.4732,0;1.8928,-4.064,0;3.6248,-5.064,0;6.0908,-2.9392,0;5.0908,-4.6712,0;1.5,-.866,0;1,-1.7321,0;4.832,.0268,0;5.698,-.4732,0;1.8928,-5.064,0;2.7588,-5.564,0;6.5908,-3.8052,0;6.0908,-4.6712,0;3,-1.7321,0;2.5,-2.5981,0;3.9659,-1.4732,0;4.8319,-1.9732,0;2.7588,-3.564,0;3.6248,-4.064,0;5.0908,-2.9392,0;4.5908,-3.8052,0;-.25,.433,0;-1,-.866,0;5.698,2.0268,0;6.997,1.2768,0;.5937,-6.814,0;1.8928,-7.564,0;8.5908,-4.6712,0;7.8408,-5.9703,0;1.25,.433,0;-.25,-2.1651,0;4.3989,1.2768,0;6.997,-.2232,0;.5937,-5.314,0;3.1918,-6.814,0;7.8408,-3.3722,0;6.3408,-5.9702,0;2.75,-.433,0;1.25,-3.0311,0;3.5329,-.2232,0;6.131,-1.7232,0;1.4598,-3.814,0;4.0578,-5.314,0;6.3408,-2.5061,0;4.8408,-5.1042,0;

Duplicates ChEBI33171

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33171.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33171.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33171.sdf

Formula	C₄₀H₂₄
MW	504.63
InChIKey	FXHSCLHPAXBJGN-VRPJMXLBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	40
Number_Rings	9
Number_Bonds	72
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	2
XLogP3	0
XLogP	13.75
logP	11.2808
PSA	0
MR	171.768
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.65296
PM7_Total_Energy_ev	-5235.51365
PM7_Electronic_Energy_ev	-54664.92665
PM7_Dipole_Debye	0.00053
PM7_Point_Group	D2d
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	495.76
PM7_COSMO_Volue_cubic_ang	602.58
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	-4.6915
PM7_Electronigativity_ev	4.6915
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	2.857350675061664
OPENEYE_Name	nonacyclo[30.8.0.0^{2,11}.0^{4,9}.0^{12,21}.0^{14,19}.0^{22,31}.0^{24,29}.0^{34,39}]tetraconta-1(40),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-icosaene
SMILES	c1ccc2cc-3c(cc2c1)-c4cc5ccccc5cc4-c6cc7ccccc7cc6-c8c3cc9ccccc9c8
Canonical_SMILES	c1ccc2c(c1)cc1c(c2)c2cc3ccccc3cc2c2c(c3c1cc1ccccc1c3)cc1c(c2)cccc1
InChI	1/C40H24/c1-2-10-26-18-34-33(17-25(26)9-1)35-19-27-11-3-4-13-29(27)21-37(35)39-23-31-15-7-8-16-32(31)24-40(39)38-22-30-14-6-5-12-28(30)20-36(34)38/h1-24H/b35-33-,36-34-,39-37-,40-38-
InChI_3D	1S/C40H24/c1-2-10-26-18-34-33(17-25(26)9-1)35-19-27-11-3-4-13-29(27)21-37(35)39-23-31-15-7-8-16-32(31)24-40(39)38-22-30-14-6-5-12-28(30)20-36(34)38/h1-24H
AuxInfo	1/0/N:6,5,8,7,2,1,4,3,14,13,16,10,15,9,12,11,22,21,24,18,23,17,20,19,30,29,32,26,31,25,28,27,38,37,40,34,39,33,36,35/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)(33,34,35,36,37,38,39,40)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;d7;s1;s2;s3;s4;s5;s6;s7;s8;;;;;;;;;d9s17;d10s18s25;d11s19;d12s20s27;d13s21;d14s22s29;d15s23;d16s24s31;d17;d18s33;d19s33;d20s35;d21s34;d22s37;d23s36;d24s38s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;-.5,-.866,0;5.698,1.5268,0;6.564,1.0268,0;1.0268,-6.564,0;1.8928,-7.064,0;8.0908,-4.6712,0;7.5908,-5.5372,0;1,0,0;0,-1.7321,0;4.832,1.0268,0;6.564,.0268,0;1.0268,-5.564,0;2.7588,-6.564,0;7.5908,-3.8052,0;6.5908,-5.5372,0;2.5,-.866,0;1.5,-2.5981,0;3.9659,-.4732,0;5.698,-1.4732,0;1.8928,-4.064,0;3.6248,-5.064,0;6.0908,-2.9392,0;5.0908,-4.6712,0;1.5,-.866,0;1,-1.7321,0;4.832,.0268,0;5.698,-.4732,0;1.8928,-5.064,0;2.7588,-5.564,0;6.5908,-3.8052,0;6.0908,-4.6712,0;3,-1.7321,0;2.5,-2.5981,0;3.9659,-1.4732,0;4.8319,-1.9732,0;2.7588,-3.564,0;3.6248,-4.064,0;5.0908,-2.9392,0;4.5908,-3.8052,0;-.25,.433,0;-1,-.866,0;5.698,2.0268,0;6.997,1.2768,0;.5937,-6.814,0;1.8928,-7.564,0;8.5908,-4.6712,0;7.8408,-5.9703,0;1.25,.433,0;-.25,-2.1651,0;4.3989,1.2768,0;6.997,-.2232,0;.5937,-5.314,0;3.1918,-6.814,0;7.8408,-3.3722,0;6.3408,-5.9702,0;2.75,-.433,0;1.25,-3.0311,0;3.5329,-.2232,0;6.131,-1.7232,0;1.4598,-3.814,0;4.0578,-5.314,0;6.3408,-2.5061,0;4.8408,-5.1042,0;
Duplicates	ChEBI33171
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33171.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33171.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33171.sdf