CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50069 (14295)

Formula C₂₀H₃₂

MW 272.47

InChIKey MCRAOCBPZAIHJQ-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 7.35

logP 5.9754

PSA 0

MR 88.544

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.43941

PM7_Total_Energy_ev -2889.61566

PM7_Electronic_Energy_ev -26811.71327

PM7_Dipole_Debye 0.3489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev 1.445

PM7_COSMO_Area_square_ang 296.43

PM7_COSMO_Volue_cubic_ang 377.7

PM7_Electron_Affinity_ev -1.445

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 10.511

PM7_Global_Hardness_ev 5.2555

PM7_Global_Softness_ev 0.19027685282085435

PM7_Chemical_Potential_ev -3.8105

PM7_Electronigativity_ev 3.8105

PM7_Back_Donation_Energy_ev -1.313875

PM7_Electrophilicity_ev 1.3814014128056322

OPENEYE_Name (1~{R},2~{S},7~{S},10~{S},13~{R})-2,6,6,12-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{2,7}]hexadec-11-ene

SMILES C1=C(C2CCC3(C2)C1CCC4C3(CCCC4(C)C)C)C

Canonical_SMILES CC1=C[C@@H]2CC[C@@H]3[C@]([C@@]42C[C@H]1CC4)(C)CCCC3(C)C

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

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

AuxInfo 1/0/N:17,19,20,18,3,4,6,5,9,8,7,1,10,2,12,11,13,16,15,14/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;s3;s3;;s1s4;s2s5s10;s6;s7s10s11;s8s13s14;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:3.0312,3.4633,0;2.5311,4.3352,0;-.4946,.8763,0;3.0396,1.726,0;.5803,3.9734,0;2.5284,.8448,0;.5753,2.9676,0;.0192,1.7409,0;;2.1257,3.4066,0;2.5311,2.5971,0;1.5252,4.3352,0;1.5145,.8545,0;1.5197,2.5971,0;1.0199,1.731,0;1.0083,-.012,0;3.4082,5.8495,0;.5114,.87,0;1.9454,-.3609,0;.6878,-1.7324,0;3.5312,3.4626,0;-.881,.559,0;-.8739,1.2021,0;3.4218,2.0484,0;3.4227,1.4047,0;.0838,3.9142,0;.4604,4.4588,0;2.9975,.6716,0;2.4381,.353,0;.4512,2.4833,0;.0794,3.0314,0;-.4486,1.9174,0;.1113,2.2323,0;.0813,-.4933,0;-.4716,-.1661,0;2.5107,3.7257,0;2.4879,3.0619,0;2.2821,2.1635,0;1.4343,4.8269,0;1.7687,1.2851,0;2.9756,6.1001,0;3.8409,5.5989,0;3.6589,6.2822,0;.9419,.6157,0;.0809,1.1242,0;.2571,.4394,0;2.1199,.1076,0;2.414,-.5354,0;1.771,-.8295,0;1.1794,-1.824,0;.5963,-2.2239,0;.1963,-1.6408,0;

Duplicates ChEBI50069

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50069.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50069.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50069.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	MCRAOCBPZAIHJQ-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	7.35
logP	5.9754
PSA	0
MR	88.544
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.43941
PM7_Total_Energy_ev	-2889.61566
PM7_Electronic_Energy_ev	-26811.71327
PM7_Dipole_Debye	0.3489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	1.445
PM7_COSMO_Area_square_ang	296.43
PM7_COSMO_Volue_cubic_ang	377.7
PM7_Electron_Affinity_ev	-1.445
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	10.511
PM7_Global_Hardness_ev	5.2555
PM7_Global_Softness_ev	0.19027685282085435
PM7_Chemical_Potential_ev	-3.8105
PM7_Electronigativity_ev	3.8105
PM7_Back_Donation_Energy_ev	-1.313875
PM7_Electrophilicity_ev	1.3814014128056322
OPENEYE_Name	(1~{R},2~{S},7~{S},10~{S},13~{R})-2,6,6,12-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{2,7}]hexadec-11-ene
SMILES	C1=C(C2CCC3(C2)C1CCC4C3(CCCC4(C)C)C)C
Canonical_SMILES	CC1=C[C@@H]2CC[C@@H]3[C@]([C@@]42C[C@H]1CC4)(C)CCCC3(C)C
InChI	1/C20H32/c1-14-12-16-6-7-17-18(2,3)9-5-10-19(17,4)20(16)11-8-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3
InChI_3D	1S/C20H32/c1-14-12-16-6-7-17-18(2,3)9-5-10-19(17,4)20(16)11-8-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17+,19+,20-/m1/s1
AuxInfo	1/0/N:17,19,20,18,3,4,6,5,9,8,7,1,10,2,12,11,13,16,15,14/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;s3;s3;;s1s4;s2s5s10;s6;s7s10s11;s8s13s14;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:3.0312,3.4633,0;2.5311,4.3352,0;-.4946,.8763,0;3.0396,1.726,0;.5803,3.9734,0;2.5284,.8448,0;.5753,2.9676,0;.0192,1.7409,0;;2.1257,3.4066,0;2.5311,2.5971,0;1.5252,4.3352,0;1.5145,.8545,0;1.5197,2.5971,0;1.0199,1.731,0;1.0083,-.012,0;3.4082,5.8495,0;.5114,.87,0;1.9454,-.3609,0;.6878,-1.7324,0;3.5312,3.4626,0;-.881,.559,0;-.8739,1.2021,0;3.4218,2.0484,0;3.4227,1.4047,0;.0838,3.9142,0;.4604,4.4588,0;2.9975,.6716,0;2.4381,.353,0;.4512,2.4833,0;.0794,3.0314,0;-.4486,1.9174,0;.1113,2.2323,0;.0813,-.4933,0;-.4716,-.1661,0;2.5107,3.7257,0;2.4879,3.0619,0;2.2821,2.1635,0;1.4343,4.8269,0;1.7687,1.2851,0;2.9756,6.1001,0;3.8409,5.5989,0;3.6589,6.2822,0;.9419,.6157,0;.0809,1.1242,0;.2571,.4394,0;2.1199,.1076,0;2.414,-.5354,0;1.771,-.8295,0;1.1794,-1.824,0;.5963,-2.2239,0;.1963,-1.6408,0;
Duplicates	ChEBI50069
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50069.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50069.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50069.sdf