CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50783 (14546)

Formula C₂₀H₃₂

MW 272.47

InChIKey DQUHDYWUEKWRLN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

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 7.28

logP 5.9754

PSA 0

MR 88.544

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.80976

PM7_Total_Energy_ev -2889.29715

PM7_Electronic_Energy_ev -26721.62506

PM7_Dipole_Debye 0.45352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev 1.401

PM7_COSMO_Area_square_ang 296.89

PM7_COSMO_Volue_cubic_ang 378.95

PM7_Electron_Affinity_ev -1.401

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 10.438

PM7_Global_Hardness_ev 5.219

PM7_Global_Softness_ev 0.19160758766047137

PM7_Chemical_Potential_ev -3.818

PM7_Electronigativity_ev 3.818

PM7_Back_Donation_Energy_ev -1.30475

PM7_Electrophilicity_ev 1.3965437823337805

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

SMILES C1=C(C2CCC3C1(C2)CCC4C3(CCCC4(C)C)C)C

Canonical_SMILES CC1=C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C

InChI 1/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3

InChI_3D 1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1

AuxInfo 1/0/N:17,19,20,18,3,4,5,6,9,8,7,1,10,2,11,13,12,16,15,14/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s6;s3;s3;;s2s4s10;s5;s6;s1s7s10s12;s8s12s13;s9s13;s2;s15;s16;s16;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-3.4752,3.0056,0;-3.4702,4.0112,0;.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;-2.5255,4.3728,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.531,2.6351,0;-1.0115,1.7642,0;-1.0179,.0049,0;-4.2926,4.58,0;-.5112,.8983,0;-.7207,-1.7197,0;-1.9586,-.3343,0;-3.889,2.725,0;.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;-2.6164,4.8645,0;-1.7689,2.2015,0;-1.7712,1.317,0;-4.0082,4.9913,0;-4.5771,4.1688,0;-4.7039,4.8645,0;-.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 ChEBI50783

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50783.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50783.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50783.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	DQUHDYWUEKWRLN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
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	7.28
logP	5.9754
PSA	0
MR	88.544
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.80976
PM7_Total_Energy_ev	-2889.29715
PM7_Electronic_Energy_ev	-26721.62506
PM7_Dipole_Debye	0.45352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	1.401
PM7_COSMO_Area_square_ang	296.89
PM7_COSMO_Volue_cubic_ang	378.95
PM7_Electron_Affinity_ev	-1.401
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	10.438
PM7_Global_Hardness_ev	5.219
PM7_Global_Softness_ev	0.19160758766047137
PM7_Chemical_Potential_ev	-3.818
PM7_Electronigativity_ev	3.818
PM7_Back_Donation_Energy_ev	-1.30475
PM7_Electrophilicity_ev	1.3965437823337805
OPENEYE_Name	(1~{S},4~{R},9~{R},10~{S},13~{R})-5,5,9,14-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-ene
SMILES	C1=C(C2CCC3C1(C2)CCC4C3(CCCC4(C)C)C)C
Canonical_SMILES	CC1=C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C
InChI	1/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3
InChI_3D	1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1
AuxInfo	1/0/N:17,19,20,18,3,4,5,6,9,8,7,1,10,2,11,13,12,16,15,14/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s6;s3;s3;;s2s4s10;s5;s6;s1s7s10s12;s8s12s13;s9s13;s2;s15;s16;s16;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-3.4752,3.0056,0;-3.4702,4.0112,0;.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;-2.5255,4.3728,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.531,2.6351,0;-1.0115,1.7642,0;-1.0179,.0049,0;-4.2926,4.58,0;-.5112,.8983,0;-.7207,-1.7197,0;-1.9586,-.3343,0;-3.889,2.725,0;.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;-2.6164,4.8645,0;-1.7689,2.2015,0;-1.7712,1.317,0;-4.0082,4.9913,0;-4.5771,4.1688,0;-4.7039,4.8645,0;-.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	ChEBI50783
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50783.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50783.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50783.sdf