CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36539 (11877)

Formula C₂₀H₃₄

MW 274.49

InChIKey IVZWRQBQDVHDNG-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 -52.73436

PM7_Total_Energy_ev -2916.97769

PM7_Electronic_Energy_ev -27618.21586

PM7_Dipole_Debye 0.27914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.884

PM7_LUMO_Energy_ev 3.666

PM7_COSMO_Area_square_ang 297.16

PM7_COSMO_Volue_cubic_ang 383.78

PM7_Electron_Affinity_ev -3.666

PM7_Ionization_Energy_ev 9.884

PM7_Energy_Gap_ev 13.55

PM7_Global_Hardness_ev 6.775

PM7_Global_Softness_ev 0.14760147601476015

PM7_Chemical_Potential_ev -3.109

PM7_Electronigativity_ev 3.109

PM7_Back_Donation_Energy_ev -1.69375

PM7_Electrophilicity_ev 0.7133491512915129

OPENEYE_Name (1~{S},4~{S},9~{S},10~{S},13~{S},14~{R})-5,5,9,14-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane

SMILES C1CC2(C3CCC4CC3(CCC2C(C1)(C)C)CC4C)C

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

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

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

AuxInfo 1/0/N:17,19,20,18,1,2,3,4,7,6,5,9,8,13,10,12,11,16,15,14/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1;s1;;;s2s8;s3;s4;s9s10;s5s8s9s11;s6s11s12;s7s12;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:.511,.8811,0;-1.5199,4.3728,0;-1.0199,3.5012,0;-2.531,.8878,0;-3.0338,1.7642,0;.0042,1.767,0;;-1.9252,3.4445,0;-3.4752,3.0056,0;-2.5255,4.3728,0;-1.5199,2.6351,0;-1.5226,.8832,0;-3.4702,4.0112,0;-2.531,2.6351,0;-1.0115,1.7642,0;-1.0179,.0049,0;-5.2079,3.8042,0;-.5112,.8983,0;-.7207,-1.7197,0;-1.9586,-.3343,0;.8951,1.2012,0;.8932,.5587,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-3.4174,1.4435,0;-3.4165,2.0859,0;-.0829,2.2594,0;.4743,1.9372,0;.4693,-.1724,0;-.0887,-.4921,0;-1.5403,3.7636,0;-1.563,3.0998,0;-3.5994,2.5213,0;-3.9711,3.0694,0;-2.6164,4.8645,0;-1.7689,2.2015,0;-1.7712,1.317,0;-3.59,4.4966,0;-5.1488,3.3077,0;-5.2671,4.3007,0;-5.7044,3.7451,0;-.0783,1.1485,0;-.9441,.6482,0;-.2611,.4654,0;-.228,-1.6348,0;-1.2135,-1.8046,0;-.6358,-2.2124,0;-2.1282,.136,0;-1.789,-.8047,0;-2.429,-.5039,0;

Duplicates ChEBI36539;ChEBI36540

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36539.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36539.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36539.sdf

Formula	C₂₀H₃₄
MW	274.49
InChIKey	IVZWRQBQDVHDNG-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	-52.73436
PM7_Total_Energy_ev	-2916.97769
PM7_Electronic_Energy_ev	-27618.21586
PM7_Dipole_Debye	0.27914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.884
PM7_LUMO_Energy_ev	3.666
PM7_COSMO_Area_square_ang	297.16
PM7_COSMO_Volue_cubic_ang	383.78
PM7_Electron_Affinity_ev	-3.666
PM7_Ionization_Energy_ev	9.884
PM7_Energy_Gap_ev	13.55
PM7_Global_Hardness_ev	6.775
PM7_Global_Softness_ev	0.14760147601476015
PM7_Chemical_Potential_ev	-3.109
PM7_Electronigativity_ev	3.109
PM7_Back_Donation_Energy_ev	-1.69375
PM7_Electrophilicity_ev	0.7133491512915129
OPENEYE_Name	(1~{S},4~{S},9~{S},10~{S},13~{S},14~{R})-5,5,9,14-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane
SMILES	C1CC2(C3CCC4CC3(CCC2C(C1)(C)C)CC4C)C
Canonical_SMILES	C[C@@H]1C[C@]23C[C@@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)CCC1)C
InChI	1/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3
InChI_3D	1S/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m1/s1
AuxInfo	1/0/N:17,19,20,18,1,2,3,4,7,6,5,9,8,13,10,12,11,16,15,14/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1;s1;;;s2s8;s3;s4;s9s10;s5s8s9s11;s6s11s12;s7s12;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:.511,.8811,0;-1.5199,4.3728,0;-1.0199,3.5012,0;-2.531,.8878,0;-3.0338,1.7642,0;.0042,1.767,0;;-1.9252,3.4445,0;-3.4752,3.0056,0;-2.5255,4.3728,0;-1.5199,2.6351,0;-1.5226,.8832,0;-3.4702,4.0112,0;-2.531,2.6351,0;-1.0115,1.7642,0;-1.0179,.0049,0;-5.2079,3.8042,0;-.5112,.8983,0;-.7207,-1.7197,0;-1.9586,-.3343,0;.8951,1.2012,0;.8932,.5587,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-3.4174,1.4435,0;-3.4165,2.0859,0;-.0829,2.2594,0;.4743,1.9372,0;.4693,-.1724,0;-.0887,-.4921,0;-1.5403,3.7636,0;-1.563,3.0998,0;-3.5994,2.5213,0;-3.9711,3.0694,0;-2.6164,4.8645,0;-1.7689,2.2015,0;-1.7712,1.317,0;-3.59,4.4966,0;-5.1488,3.3077,0;-5.2671,4.3007,0;-5.7044,3.7451,0;-.0783,1.1485,0;-.9441,.6482,0;-.2611,.4654,0;-.228,-1.6348,0;-1.2135,-1.8046,0;-.6358,-2.2124,0;-2.1282,.136,0;-1.789,-.8047,0;-2.429,-.5039,0;
Duplicates	ChEBI36539;ChEBI36540
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36539.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36539.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36539.sdf