CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36471 (11846)

Formula C₂₀H₃₄

MW 274.49

InChIKey UCOPQLQDVYQSTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 6

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 8.27

logP 6.0553

PSA 0

MR 89.018

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.72401

PM7_Total_Energy_ev -2917.14921

PM7_Electronic_Energy_ev -27687.72201

PM7_Dipole_Debye 0.23236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.783

PM7_LUMO_Energy_ev 3.721

PM7_COSMO_Area_square_ang 297.82

PM7_COSMO_Volue_cubic_ang 385.01

PM7_Electron_Affinity_ev -3.721

PM7_Ionization_Energy_ev 9.783

PM7_Energy_Gap_ev 13.504

PM7_Global_Hardness_ev 6.752

PM7_Global_Softness_ev 0.1481042654028436

PM7_Chemical_Potential_ev -3.031

PM7_Electronigativity_ev 3.031

PM7_Back_Donation_Energy_ev -1.688

PM7_Electrophilicity_ev 0.6803140550947867

OPENEYE_Name (1~{S},4~{S},9~{S},10~{S},12~{R},13~{R})-5,5,9,13-tetramethyltetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadecane

SMILES C1CC2(C(CCC34C2CC(CC3)C(C4)C)C(C1)(C)C)C

Canonical_SMILES C[C@@H]1C[C@]23CC[C@@H]1C[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)CCC1)C

InChI 1/C20H34/c1-14-13-20-10-6-15(14)12-17(20)19(4)9-5-8-18(2,3)16(19)7-11-20/h14-17H,5-13H2,1-4H3

InChI_3D 1S/C20H34/c1-14-13-20-10-6-15(14)12-17(20)19(4)9-5-8-18(2,3)16(19)7-11-20/h14-17H,5-13H2,1-4H3/t14-,15-,16+,17-,19+,20+/m1/s1

AuxInfo 1/0/N:17,19,20,18,1,2,3,7,6,4,5,8,9,13,10,11,12,16,15,14/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1;s1;;;s2s8;s3;s8;s9s10;s4s5s9s12;s6s11s12;s7s11;s13;s15;s16;s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-.0095,1.4075,0;5.6291,3.4975,0;3.6538,-.6753,0;5.6009,2.0943,0;4.8673,.0357,0;1.206,2.1158,0;;3.6378,3.5329,0;6.0538,2.1297,0;4.8488,4.2416,0;2.4325,.0163,0;3.6274,2.1268,0;6.0597,3.5329,0;4.8488,1.4353,0;2.4231,1.4239,0;1.2249,-.6996,0;6.667,5.1741,0;3.292,.9288,0;1.8747,-1.4597,0;.1094,-2.048,0;-.5014,1.3178,0;-.1828,1.8765,0;5.8751,3.9328,0;6.1113,3.3654,0;3.9779,-1.056,0;3.3354,-1.0608,0;6.0881,2.2066,0;5.8287,1.6492,0;5.3587,.1279,0;5.0424,-.4326,0;.8827,2.4972,0;1.5252,2.5007,0;-.1685,-.4708,0;-.4929,.0838,0;3.1451,3.4475,0;3.4661,4.0025,0;6.5465,2.215,0;6.2239,1.6595,0;4.8488,4.7416,0;1.9972,.2623,0;3.1947,2.3774,0;6.5517,3.4437,0;6.1981,5.3477,0;7.1359,5.0006,0;6.8405,5.6431,0;3.0444,.4944,0;3.5395,1.3633,0;3.7264,.6813,0;2.2548,-1.1348,0;1.4947,-1.7846,0;2.1997,-1.8397,0;.4946,-2.3667,0;-.2759,-1.7292,0;-.2094,-2.4332,0;

Duplicates ChEBI36471

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36471.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36471.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36471.sdf

Formula	C₂₀H₃₄
MW	274.49
InChIKey	UCOPQLQDVYQSTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	6
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	8.27
logP	6.0553
PSA	0
MR	89.018
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.72401
PM7_Total_Energy_ev	-2917.14921
PM7_Electronic_Energy_ev	-27687.72201
PM7_Dipole_Debye	0.23236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.783
PM7_LUMO_Energy_ev	3.721
PM7_COSMO_Area_square_ang	297.82
PM7_COSMO_Volue_cubic_ang	385.01
PM7_Electron_Affinity_ev	-3.721
PM7_Ionization_Energy_ev	9.783
PM7_Energy_Gap_ev	13.504
PM7_Global_Hardness_ev	6.752
PM7_Global_Softness_ev	0.1481042654028436
PM7_Chemical_Potential_ev	-3.031
PM7_Electronigativity_ev	3.031
PM7_Back_Donation_Energy_ev	-1.688
PM7_Electrophilicity_ev	0.6803140550947867
OPENEYE_Name	(1~{S},4~{S},9~{S},10~{S},12~{R},13~{R})-5,5,9,13-tetramethyltetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadecane
SMILES	C1CC2(C(CCC34C2CC(CC3)C(C4)C)C(C1)(C)C)C
Canonical_SMILES	C[C@@H]1C[C@]23CC[C@@H]1C[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)CCC1)C
InChI	1/C20H34/c1-14-13-20-10-6-15(14)12-17(20)19(4)9-5-8-18(2,3)16(19)7-11-20/h14-17H,5-13H2,1-4H3
InChI_3D	1S/C20H34/c1-14-13-20-10-6-15(14)12-17(20)19(4)9-5-8-18(2,3)16(19)7-11-20/h14-17H,5-13H2,1-4H3/t14-,15-,16+,17-,19+,20+/m1/s1
AuxInfo	1/0/N:17,19,20,18,1,2,3,7,6,4,5,8,9,13,10,11,12,16,15,14/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1;s1;;;s2s8;s3;s8;s9s10;s4s5s9s12;s6s11s12;s7s11;s13;s15;s16;s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-.0095,1.4075,0;5.6291,3.4975,0;3.6538,-.6753,0;5.6009,2.0943,0;4.8673,.0357,0;1.206,2.1158,0;;3.6378,3.5329,0;6.0538,2.1297,0;4.8488,4.2416,0;2.4325,.0163,0;3.6274,2.1268,0;6.0597,3.5329,0;4.8488,1.4353,0;2.4231,1.4239,0;1.2249,-.6996,0;6.667,5.1741,0;3.292,.9288,0;1.8747,-1.4597,0;.1094,-2.048,0;-.5014,1.3178,0;-.1828,1.8765,0;5.8751,3.9328,0;6.1113,3.3654,0;3.9779,-1.056,0;3.3354,-1.0608,0;6.0881,2.2066,0;5.8287,1.6492,0;5.3587,.1279,0;5.0424,-.4326,0;.8827,2.4972,0;1.5252,2.5007,0;-.1685,-.4708,0;-.4929,.0838,0;3.1451,3.4475,0;3.4661,4.0025,0;6.5465,2.215,0;6.2239,1.6595,0;4.8488,4.7416,0;1.9972,.2623,0;3.1947,2.3774,0;6.5517,3.4437,0;6.1981,5.3477,0;7.1359,5.0006,0;6.8405,5.6431,0;3.0444,.4944,0;3.5395,1.3633,0;3.7264,.6813,0;2.2548,-1.1348,0;1.4947,-1.7846,0;2.1997,-1.8397,0;.4946,-2.3667,0;-.2759,-1.7292,0;-.2094,-2.4332,0;
Duplicates	ChEBI36471
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36471.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36471.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36471.sdf