CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33013_t0 (10459)

Formula C₂₀H₂₀

MW 260.38

InChIKey OOHPORRAEMMMCX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 11

Number_Bonds 50

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 0

XLogP3 0

XLogP 2.31

logP 2.46

PSA 0

MR 75

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.44959

PM7_Total_Energy_ev -2728.26583

PM7_Electronic_Energy_ev -24952.97644

PM7_Dipole_Debye 0.00014

PM7_Point_Group Ih

PM7_HOMO_Energy_ev -10.268

PM7_LUMO_Energy_ev 3.151

PM7_COSMO_Area_square_ang 231.75

PM7_COSMO_Volue_cubic_ang 283.73

PM7_Electron_Affinity_ev -3.151

PM7_Ionization_Energy_ev 10.268

PM7_Energy_Gap_ev 13.419

PM7_Global_Hardness_ev 6.7095

PM7_Global_Softness_ev 0.14904240256352932

PM7_Chemical_Potential_ev -3.5585

PM7_Electronigativity_ev 3.5585

PM7_Back_Donation_Energy_ev -1.677375

PM7_Electrophilicity_ev 0.9436561778075863

OPENEYE_Name undecacyclo[9.9.0.0^{2,9}.0^{3,7}.0^{4,20}.0^{5,18}.0^{6,16}.0^{8,15}.0^{10,14}.0^{12,19}.0^{13,17}]icosane

SMILES C12C3C4C5C1C6C7C2C8C3C9C4C1C5C6C2C7C8C9C12

Canonical_SMILES [C@@H]12[C@@H]3[C@@H]4[C@@H]5[C@H]2[C@@H]2[C@@H]6[C@H]1[C@@H]1[C@H]3[C@@H]3[C@H]4[C@@H]4[C@H]5[C@H]2[C@@H]2[C@H]6[C@H]1[C@H]3[C@H]42

InChI 1/C20H20/c1-2-5-7-3(1)9-10-4(1)8-6(2)12-11(5)17-13(7)15(9)19-16(10)14(8)18(12)20(17)19/h1-20H

InChI_3D 1S/C20H20/c1-2-5-7-3(1)9-10-4(1)8-6(2)12-11(5)17-13(7)15(9)19-16(10)14(8)18(12)20(17)19/h1-20H/t1-,2+,3-,4+,5+,6-,7-,8+,9+,10-,11-,12+,13+,14-,15-,16+,17+,18-,19+,20-

AuxInfo 1/0/N:1,2,3,4,5,7,6,9,8,10,11,13,12,15,14,16,17,18,19,20/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20)/rA:40nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4s7;s4s8;s5;s6;s7s11;s8s12;s9;s10s15;s11s12;s13s15;s14s16;s17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;.0782,-2.5143,0;-1.3929,-.7538,0;1.4582,-.6388,0;-1.1636,-3.4167,0;-2.2639,-2.3182,0;1.3201,-3.4167,0;-.6674,-1.442,0;2.4032,-2.3182,0;.8676,-1.4497,0;-.6894,-4.8766,0;-2.2484,-3.9772,0;.8457,-4.8766,0;-1.1493,-2.8995,0;2.4189,-3.9928,0;1.3345,-2.9121,0;-1.2738,-5.6921,0;1.5775,-5.5758,0;.088,-3.8082,0;.1163,-6.2178,0;-.0208,.4996,0;.5201,-2.2804,0;-1.7443,-.3981,0;1.7937,-.2681,0;-1.5898,-3.6781,0;-2.7484,-2.1948,0;1.7473,-3.6764,0;-.481,-.978,0;2.8863,-2.1892,0;.642,-1.0035,0;-.8439,-4.4011,0;-2.7312,-4.1072,0;1.0002,-4.4011,0;-.9923,-2.4248,0;2.9046,-4.1114,0;1.7613,-2.6516,0;-1.5989,-6.072,0;1.9176,-5.9423,0;.0905,-3.3082,0;.1294,-6.7176,0;

Duplicates ChEBI33013_t0;ChEBI33013_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33013_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33013_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33013_t0.sdf

Formula	C₂₀H₂₀
MW	260.38
InChIKey	OOHPORRAEMMMCX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	11
Number_Bonds	50
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	0
XLogP3	0
XLogP	2.31
logP	2.46
PSA	0
MR	75
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.44959
PM7_Total_Energy_ev	-2728.26583
PM7_Electronic_Energy_ev	-24952.97644
PM7_Dipole_Debye	0.00014
PM7_Point_Group	Ih
PM7_HOMO_Energy_ev	-10.268
PM7_LUMO_Energy_ev	3.151
PM7_COSMO_Area_square_ang	231.75
PM7_COSMO_Volue_cubic_ang	283.73
PM7_Electron_Affinity_ev	-3.151
PM7_Ionization_Energy_ev	10.268
PM7_Energy_Gap_ev	13.419
PM7_Global_Hardness_ev	6.7095
PM7_Global_Softness_ev	0.14904240256352932
PM7_Chemical_Potential_ev	-3.5585
PM7_Electronigativity_ev	3.5585
PM7_Back_Donation_Energy_ev	-1.677375
PM7_Electrophilicity_ev	0.9436561778075863
OPENEYE_Name	undecacyclo[9.9.0.0^{2,9}.0^{3,7}.0^{4,20}.0^{5,18}.0^{6,16}.0^{8,15}.0^{10,14}.0^{12,19}.0^{13,17}]icosane
SMILES	C12C3C4C5C1C6C7C2C8C3C9C4C1C5C6C2C7C8C9C12
Canonical_SMILES	[C@@H]12[C@@H]3[C@@H]4[C@@H]5[C@H]2[C@@H]2[C@@H]6[C@H]1[C@@H]1[C@H]3[C@@H]3[C@H]4[C@@H]4[C@H]5[C@H]2[C@@H]2[C@H]6[C@H]1[C@H]3[C@H]42
InChI	1/C20H20/c1-2-5-7-3(1)9-10-4(1)8-6(2)12-11(5)17-13(7)15(9)19-16(10)14(8)18(12)20(17)19/h1-20H
InChI_3D	1S/C20H20/c1-2-5-7-3(1)9-10-4(1)8-6(2)12-11(5)17-13(7)15(9)19-16(10)14(8)18(12)20(17)19/h1-20H/t1-,2+,3-,4+,5+,6-,7-,8+,9+,10-,11-,12+,13+,14-,15-,16+,17+,18-,19+,20-
AuxInfo	1/0/N:1,2,3,4,5,7,6,9,8,10,11,13,12,15,14,16,17,18,19,20/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20)/rA:40nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4s7;s4s8;s5;s6;s7s11;s8s12;s9;s10s15;s11s12;s13s15;s14s16;s17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;.0782,-2.5143,0;-1.3929,-.7538,0;1.4582,-.6388,0;-1.1636,-3.4167,0;-2.2639,-2.3182,0;1.3201,-3.4167,0;-.6674,-1.442,0;2.4032,-2.3182,0;.8676,-1.4497,0;-.6894,-4.8766,0;-2.2484,-3.9772,0;.8457,-4.8766,0;-1.1493,-2.8995,0;2.4189,-3.9928,0;1.3345,-2.9121,0;-1.2738,-5.6921,0;1.5775,-5.5758,0;.088,-3.8082,0;.1163,-6.2178,0;-.0208,.4996,0;.5201,-2.2804,0;-1.7443,-.3981,0;1.7937,-.2681,0;-1.5898,-3.6781,0;-2.7484,-2.1948,0;1.7473,-3.6764,0;-.481,-.978,0;2.8863,-2.1892,0;.642,-1.0035,0;-.8439,-4.4011,0;-2.7312,-4.1072,0;1.0002,-4.4011,0;-.9923,-2.4248,0;2.9046,-4.1114,0;1.7613,-2.6516,0;-1.5989,-6.072,0;1.9176,-5.9423,0;.0905,-3.3082,0;.1294,-6.7176,0;
Duplicates	ChEBI33013_t0;ChEBI33013_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33013_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33013_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33013_t0.sdf