CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32987 (10456)

Formula C₄₈H₂₄

MW 600.72

InChIKey TYPKKLUFDMGLAC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 48

Number_Rings 13

Number_Bonds 84

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 15.16

logP 13.8384

PSA 0

MR 210.072

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.27616

PM7_Total_Energy_ev -6217.63868

PM7_Electronic_Energy_ev -69420.19047

PM7_Dipole_Debye 0.00166

PM7_Point_Group D6h

PM7_HOMO_Energy_ev -8.163

PM7_LUMO_Energy_ev -1.532

PM7_COSMO_Area_square_ang 540.45

PM7_COSMO_Volue_cubic_ang 690.36

PM7_Electron_Affinity_ev 1.532

PM7_Ionization_Energy_ev 8.163

PM7_Energy_Gap_ev 6.631

PM7_Global_Hardness_ev 3.3155

PM7_Global_Softness_ev 0.30161363293620874

PM7_Chemical_Potential_ev -4.8475

PM7_Electronigativity_ev 4.8475

PM7_Back_Donation_Energy_ev -0.828875

PM7_Electrophilicity_ev 3.5436972176142363

OPENEYE_Name tridecacyclo[26.18.2.0^{3,44}.0^{6,43}.0^{8,41}.0^{11,40}.0^{13,38}.0^{16,37}.0^{18,35}.0^{21,34}.0^{23,32}.0^{26,31}.0^{29,46}]octatetraconta-1(46),2,4,6,8(41),9,11,13(38),14,16,18(35),19,21(34),22,24,26(31),27,29,32,36,39,42,44,47-tetracosaene

SMILES c1cc2cc3ccc4cc5ccc6cc7ccc8cc9ccc%10cc%11ccc%12cc1c1c2cc3c4cc5c6cc7c8cc9c%10cc%11c%12c1

Canonical_SMILES c1c2c3ccc4c2cc2c(c4)ccc4c2cc2c(c4)ccc4c2cc2c5cc6c7cc8c1c(c3)ccc8cc7ccc6cc5ccc2c4

InChI 1/C48H24/c1-2-26-14-28-5-6-30-16-32-9-10-34-18-36-12-11-35-17-33-8-7-31-15-29-4-3-27-13-25(1)37-19-39(27)41(29)21-43(31)45(33)23-47(35)48(36)24-46(34)44(32)22-42(30)40(28)20-38(26)37/h1-24H

InChI_3D 1S/C48H24/c1-2-26-14-28-5-6-30-16-32-9-10-34-18-36-12-11-35-17-33-8-7-31-15-29-4-3-27-13-25(1)37-19-39(27)41(29)21-43(31)45(33)23-47(35)48(36)24-46(34)44(32)22-42(30)40(28)20-38(26)37/h1-24H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,27,26,28,29,30,31,32,33,34,35,36,37,39,38,40,41,43,42,44,45,47,46,48/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)(37,38,39,40,41,42,43,44,45,46,47,48)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;d7;;d9;;d11;;;;;;;;;;;;;s1d13;s3s13;s2d14;s5s14;s4d15;s6d16;s7s15;s9s16;s8d17;s10d18;s11s17;s12s18;d19s25;s19d26;d20s27s37;s20d28;d21s29s38;s21d31;d22s30s40;s22d32;d23s33s42;s23d35;d24s34s44;s24d36s46;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;3,1.732,0;4,1.732,0;-.5,-4.3301,0;0,-5.1962,0;7,0,0;7.5,-.866,0;3,-6.9282,0;4,-6.9282,0;7.5,-4.3301,0;7,-5.1962,0;1.5,.866,0;-.5,-2.5981,0;5.5,.866,0;1.5,-6.0622,0;7.5,-2.5981,0;5.5,-6.0622,0;2.5,-.866,0;1.5,-2.5981,0;4.5,-.866,0;2.5,-4.3301,0;5.5,-2.5981,0;4.5,-4.3301,0;1,0,0;2.5,.866,0;0,-1.7321,0;0,-3.4641,0;4.5,.866,0;1,-5.1962,0;6,0,0;2.5,-6.0622,0;7,-1.7321,0;4.5,-6.0622,0;7,-3.4641,0;6,-5.1962,0;1.5,-.866,0;3,0,0;1,-1.7321,0;1,-3.4641,0;4,0,0;5.5,-.866,0;1.5,-4.3301,0;3,-5.1962,0;6,-1.7321,0;6,-3.4641,0;4,-5.1962,0;5.5,-4.3301,0;-.25,.433,0;-1,-.866,0;2.75,2.1651,0;4.25,2.1651,0;-1,-4.3301,0;-.25,-5.6292,0;7.25,.433,0;8,-.866,0;2.75,-7.3612,0;4.25,-7.3612,0;8,-4.3301,0;7.25,-5.6292,0;1.25,1.299,0;-1,-2.5981,0;5.75,1.299,0;1.25,-6.4952,0;8,-2.5981,0;5.75,-6.4952,0;2.75,-1.299,0;2,-2.5981,0;4.25,-1.299,0;2.75,-3.8971,0;5,-2.5981,0;4.25,-3.8971,0;

Duplicates ChEBI32987

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32987.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32987.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32987.sdf

Formula	C₄₈H₂₄
MW	600.72
InChIKey	TYPKKLUFDMGLAC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	48
Number_Rings	13
Number_Bonds	84
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	15.16
logP	13.8384
PSA	0
MR	210.072
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.27616
PM7_Total_Energy_ev	-6217.63868
PM7_Electronic_Energy_ev	-69420.19047
PM7_Dipole_Debye	0.00166
PM7_Point_Group	D6h
PM7_HOMO_Energy_ev	-8.163
PM7_LUMO_Energy_ev	-1.532
PM7_COSMO_Area_square_ang	540.45
PM7_COSMO_Volue_cubic_ang	690.36
PM7_Electron_Affinity_ev	1.532
PM7_Ionization_Energy_ev	8.163
PM7_Energy_Gap_ev	6.631
PM7_Global_Hardness_ev	3.3155
PM7_Global_Softness_ev	0.30161363293620874
PM7_Chemical_Potential_ev	-4.8475
PM7_Electronigativity_ev	4.8475
PM7_Back_Donation_Energy_ev	-0.828875
PM7_Electrophilicity_ev	3.5436972176142363
OPENEYE_Name	tridecacyclo[26.18.2.0^{3,44}.0^{6,43}.0^{8,41}.0^{11,40}.0^{13,38}.0^{16,37}.0^{18,35}.0^{21,34}.0^{23,32}.0^{26,31}.0^{29,46}]octatetraconta-1(46),2,4,6,8(41),9,11,13(38),14,16,18(35),19,21(34),22,24,26(31),27,29,32,36,39,42,44,47-tetracosaene
SMILES	c1cc2cc3ccc4cc5ccc6cc7ccc8cc9ccc%10cc%11ccc%12cc1c1c2cc3c4cc5c6cc7c8cc9c%10cc%11c%12c1
Canonical_SMILES	c1c2c3ccc4c2cc2c(c4)ccc4c2cc2c(c4)ccc4c2cc2c5cc6c7cc8c1c(c3)ccc8cc7ccc6cc5ccc2c4
InChI	1/C48H24/c1-2-26-14-28-5-6-30-16-32-9-10-34-18-36-12-11-35-17-33-8-7-31-15-29-4-3-27-13-25(1)37-19-39(27)41(29)21-43(31)45(33)23-47(35)48(36)24-46(34)44(32)22-42(30)40(28)20-38(26)37/h1-24H
InChI_3D	1S/C48H24/c1-2-26-14-28-5-6-30-16-32-9-10-34-18-36-12-11-35-17-33-8-7-31-15-29-4-3-27-13-25(1)37-19-39(27)41(29)21-43(31)45(33)23-47(35)48(36)24-46(34)44(32)22-42(30)40(28)20-38(26)37/h1-24H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,27,26,28,29,30,31,32,33,34,35,36,37,39,38,40,41,43,42,44,45,47,46,48/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)(37,38,39,40,41,42,43,44,45,46,47,48)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;d7;;d9;;d11;;;;;;;;;;;;;s1d13;s3s13;s2d14;s5s14;s4d15;s6d16;s7s15;s9s16;s8d17;s10d18;s11s17;s12s18;d19s25;s19d26;d20s27s37;s20d28;d21s29s38;s21d31;d22s30s40;s22d32;d23s33s42;s23d35;d24s34s44;s24d36s46;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;3,1.732,0;4,1.732,0;-.5,-4.3301,0;0,-5.1962,0;7,0,0;7.5,-.866,0;3,-6.9282,0;4,-6.9282,0;7.5,-4.3301,0;7,-5.1962,0;1.5,.866,0;-.5,-2.5981,0;5.5,.866,0;1.5,-6.0622,0;7.5,-2.5981,0;5.5,-6.0622,0;2.5,-.866,0;1.5,-2.5981,0;4.5,-.866,0;2.5,-4.3301,0;5.5,-2.5981,0;4.5,-4.3301,0;1,0,0;2.5,.866,0;0,-1.7321,0;0,-3.4641,0;4.5,.866,0;1,-5.1962,0;6,0,0;2.5,-6.0622,0;7,-1.7321,0;4.5,-6.0622,0;7,-3.4641,0;6,-5.1962,0;1.5,-.866,0;3,0,0;1,-1.7321,0;1,-3.4641,0;4,0,0;5.5,-.866,0;1.5,-4.3301,0;3,-5.1962,0;6,-1.7321,0;6,-3.4641,0;4,-5.1962,0;5.5,-4.3301,0;-.25,.433,0;-1,-.866,0;2.75,2.1651,0;4.25,2.1651,0;-1,-4.3301,0;-.25,-5.6292,0;7.25,.433,0;8,-.866,0;2.75,-7.3612,0;4.25,-7.3612,0;8,-4.3301,0;7.25,-5.6292,0;1.25,1.299,0;-1,-2.5981,0;5.75,1.299,0;1.25,-6.4952,0;8,-2.5981,0;5.75,-6.4952,0;2.75,-1.299,0;2,-2.5981,0;4.25,-1.299,0;2.75,-3.8971,0;5,-2.5981,0;4.25,-3.8971,0;
Duplicates	ChEBI32987
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32987.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32987.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32987.sdf