CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50068 (14294)

Formula C₂₀H₃₂

MW 272.47

InChIKey GNNRCBBKCVNPSC-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 7.53

logP 5.9754

PSA 0

MR 88.544

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.44961

PM7_Total_Energy_ev -2889.35768

PM7_Electronic_Energy_ev -26848.40255

PM7_Dipole_Debye 1.15099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.504

PM7_LUMO_Energy_ev 1.328

PM7_COSMO_Area_square_ang 295.84

PM7_COSMO_Volue_cubic_ang 378.75

PM7_Electron_Affinity_ev -1.328

PM7_Ionization_Energy_ev 9.504

PM7_Energy_Gap_ev 10.832

PM7_Global_Hardness_ev 5.416

PM7_Global_Softness_ev 0.18463810930576072

PM7_Chemical_Potential_ev -4.088

PM7_Electronigativity_ev 4.088

PM7_Back_Donation_Energy_ev -1.354

PM7_Electrophilicity_ev 1.5428124076809453

OPENEYE_Name (1~{R},2~{S},7~{S},10~{S},12~{S})-2,6,6-trimethyl-13-methylene-tetracyclo[10.3.1.0^{1,10}.0^{2,7}]hexadecane

SMILES C1(=C)CCC23CC1CC2CCC4C3(CCCC4(C)C)C

Canonical_SMILES C=C1CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CCCC1(C)C

InChI 1/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3

InChI_3D 1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1

AuxInfo 1/0/N:2,19,20,18,5,6,7,3,9,8,4,10,11,1,12,13,14,17,16,15/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;;s6;s5;s5;;;s1s10s11;s6s10;s7;s4s11s13;s8s14s15;s9s14;s16;s17;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.5718,4.78,0;1.0743,5.6446,0;1.0694,3.9067,0;.5688,3.0339,0;.8085,.632,0;-2.186,2.786,0;-2.0412,1.7734,0;.667,1.6506,0;;-1.3723,4.4168,0;.1656,3.8496,0;-.4361,4.78,0;-1.3872,3.4169,0;-1.0922,1.397,0;-.4361,3.0385,0;-.2837,2.0291,0;-.9499,.3865,0;-.1418,1.0392,0;-1.3164,-1.3247,0;-2.6988,.4487,0;.8255,6.0783,0;1.5743,5.6432,0;1.4533,4.227,0;1.4524,3.5853,0;1.0387,2.8631,0;.4809,2.5417,0;1.2842,.786,0;1.0431,.1904,0;-2.661,2.6299,0;-2.4226,3.2265,0;-2.1427,1.2838,0;-2.541,1.789,0;.7696,2.14,0;1.1667,1.6335,0;.3714,-.3348,0;-.2656,-.4236,0;-1.8691,4.3602,0;-1.492,4.9023,0;.5501,4.1692,0;.5288,3.506,0;-.5281,5.2715,0;-1.8355,3.6382,0;-1.1634,1.8919,0;.3531,1.1101,0;-.6368,.9683,0;-.0709,.5443,0;-1.8053,-1.22,0;-.8275,-1.4294,0;-1.4211,-1.8136,0;-2.7166,-.051,0;-2.681,.9484,0;-3.1985,.4665,0;

Duplicates ChEBI50068

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50068.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50068.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50068.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	GNNRCBBKCVNPSC-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	7.53
logP	5.9754
PSA	0
MR	88.544
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.44961
PM7_Total_Energy_ev	-2889.35768
PM7_Electronic_Energy_ev	-26848.40255
PM7_Dipole_Debye	1.15099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.504
PM7_LUMO_Energy_ev	1.328
PM7_COSMO_Area_square_ang	295.84
PM7_COSMO_Volue_cubic_ang	378.75
PM7_Electron_Affinity_ev	-1.328
PM7_Ionization_Energy_ev	9.504
PM7_Energy_Gap_ev	10.832
PM7_Global_Hardness_ev	5.416
PM7_Global_Softness_ev	0.18463810930576072
PM7_Chemical_Potential_ev	-4.088
PM7_Electronigativity_ev	4.088
PM7_Back_Donation_Energy_ev	-1.354
PM7_Electrophilicity_ev	1.5428124076809453
OPENEYE_Name	(1~{R},2~{S},7~{S},10~{S},12~{S})-2,6,6-trimethyl-13-methylene-tetracyclo[10.3.1.0^{1,10}.0^{2,7}]hexadecane
SMILES	C1(=C)CCC23CC1CC2CCC4C3(CCCC4(C)C)C
Canonical_SMILES	C=C1CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CCCC1(C)C
InChI	1/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3
InChI_3D	1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1
AuxInfo	1/0/N:2,19,20,18,5,6,7,3,9,8,4,10,11,1,12,13,14,17,16,15/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;;s6;s5;s5;;;s1s10s11;s6s10;s7;s4s11s13;s8s14s15;s9s14;s16;s17;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.5718,4.78,0;1.0743,5.6446,0;1.0694,3.9067,0;.5688,3.0339,0;.8085,.632,0;-2.186,2.786,0;-2.0412,1.7734,0;.667,1.6506,0;;-1.3723,4.4168,0;.1656,3.8496,0;-.4361,4.78,0;-1.3872,3.4169,0;-1.0922,1.397,0;-.4361,3.0385,0;-.2837,2.0291,0;-.9499,.3865,0;-.1418,1.0392,0;-1.3164,-1.3247,0;-2.6988,.4487,0;.8255,6.0783,0;1.5743,5.6432,0;1.4533,4.227,0;1.4524,3.5853,0;1.0387,2.8631,0;.4809,2.5417,0;1.2842,.786,0;1.0431,.1904,0;-2.661,2.6299,0;-2.4226,3.2265,0;-2.1427,1.2838,0;-2.541,1.789,0;.7696,2.14,0;1.1667,1.6335,0;.3714,-.3348,0;-.2656,-.4236,0;-1.8691,4.3602,0;-1.492,4.9023,0;.5501,4.1692,0;.5288,3.506,0;-.5281,5.2715,0;-1.8355,3.6382,0;-1.1634,1.8919,0;.3531,1.1101,0;-.6368,.9683,0;-.0709,.5443,0;-1.8053,-1.22,0;-.8275,-1.4294,0;-1.4211,-1.8136,0;-2.7166,-.051,0;-2.681,.9484,0;-3.1985,.4665,0;
Duplicates	ChEBI50068
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50068.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50068.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50068.sdf