CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188035 (102397)

Formula C₂₀H₃₄

MW 274.49

InChIKey RGNFIWYAZYIMOT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

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 5.79

logP 7.152

PSA 0

MR 96.358

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.77255

PM7_Total_Energy_ev -2915.8661

PM7_Electronic_Energy_ev -24669.16355

PM7_Dipole_Debye 1.12299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev 1.235

PM7_COSMO_Area_square_ang 349.94

PM7_COSMO_Volue_cubic_ang 440.17

PM7_Electron_Affinity_ev -1.235

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 10.155

PM7_Global_Hardness_ev 5.0775

PM7_Global_Softness_ev 0.19694731659281142

PM7_Chemical_Potential_ev -3.8425

PM7_Electronigativity_ev 3.8425

PM7_Back_Donation_Energy_ev -1.269375

PM7_Electrophilicity_ev 1.4539444854751353

OPENEYE_Name (6~{E},10~{E},13~{E})-2,6,10,14-tetramethylhexadeca-2,6,10,13-tetraene

SMILES C(=C(C)CC)CC=C(C)CCC=C(C)CCC=C(C)C

Canonical_SMILES CC/C(=C/C/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C

InChI 1/C20H34/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h11-12,14-15H,7-10,13,16H2,1-6H3

InChI_3D 1S/C20H34/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h11-12,14-15H,7-10,13,16H2,1-6H3/b18-12+,19-15+,20-14+

AuxInfo 1/0/N:14,11,12,9,13,10,18,16,15,17,3,1,20,2,4,19,7,5,8,6/E:(2,3)/rA:54nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;d3;w4;s5;s6;s7;s7;s8;;s1s2;s3;s4;s5s14;s6s17;s8s16;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-1,1.7321,0;0,5.1962,0;-3.5,4.3301,0;-.5,-.866,0;-2,1.7321,0;.5,6.0622,0;-3,5.1962,0;-1.5,-.866,0;-2.5,.866,0;1.5,6.0622,0;0,6.9282,0;-3.5,6.0622,0;.5,-2.5981,0;-.5,.866,0;-1,5.1962,0;-3,3.4641,0;0,-1.7321,0;-2.5,2.5981,0;-2,5.1962,0;.5,0,0;-.75,2.1651,0;.25,4.7631,0;-4,4.3301,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-2.067,.616,0;-2.933,1.116,0;-2.75,.433,0;1.5,5.5622,0;1.5,6.5622,0;2,6.0622,0;.433,7.1782,0;-.433,6.6782,0;-.25,7.3612,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.75,6.4952,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-1,4.6962,0;-1,5.6962,0;-2.567,3.7141,0;-3.433,3.2141,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,2.3481,0;-2.067,2.8481,0;-2,5.6962,0;-2,4.6962,0;

Duplicates ChEBI188035;ChEBI188073

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188035.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188035.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188035.sdf

Formula	C₂₀H₃₄
MW	274.49
InChIKey	RGNFIWYAZYIMOT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
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	5.79
logP	7.152
PSA	0
MR	96.358
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.77255
PM7_Total_Energy_ev	-2915.8661
PM7_Electronic_Energy_ev	-24669.16355
PM7_Dipole_Debye	1.12299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	1.235
PM7_COSMO_Area_square_ang	349.94
PM7_COSMO_Volue_cubic_ang	440.17
PM7_Electron_Affinity_ev	-1.235
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	10.155
PM7_Global_Hardness_ev	5.0775
PM7_Global_Softness_ev	0.19694731659281142
PM7_Chemical_Potential_ev	-3.8425
PM7_Electronigativity_ev	3.8425
PM7_Back_Donation_Energy_ev	-1.269375
PM7_Electrophilicity_ev	1.4539444854751353
OPENEYE_Name	(6~{E},10~{E},13~{E})-2,6,10,14-tetramethylhexadeca-2,6,10,13-tetraene
SMILES	C(=C(C)CC)CC=C(C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	CC/C(=C/C/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C
InChI	1/C20H34/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h11-12,14-15H,7-10,13,16H2,1-6H3
InChI_3D	1S/C20H34/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h11-12,14-15H,7-10,13,16H2,1-6H3/b18-12+,19-15+,20-14+
AuxInfo	1/0/N:14,11,12,9,13,10,18,16,15,17,3,1,20,2,4,19,7,5,8,6/E:(2,3)/rA:54nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;d3;w4;s5;s6;s7;s7;s8;;s1s2;s3;s4;s5s14;s6s17;s8s16;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-1,1.7321,0;0,5.1962,0;-3.5,4.3301,0;-.5,-.866,0;-2,1.7321,0;.5,6.0622,0;-3,5.1962,0;-1.5,-.866,0;-2.5,.866,0;1.5,6.0622,0;0,6.9282,0;-3.5,6.0622,0;.5,-2.5981,0;-.5,.866,0;-1,5.1962,0;-3,3.4641,0;0,-1.7321,0;-2.5,2.5981,0;-2,5.1962,0;.5,0,0;-.75,2.1651,0;.25,4.7631,0;-4,4.3301,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-2.067,.616,0;-2.933,1.116,0;-2.75,.433,0;1.5,5.5622,0;1.5,6.5622,0;2,6.0622,0;.433,7.1782,0;-.433,6.6782,0;-.25,7.3612,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.75,6.4952,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-1,4.6962,0;-1,5.6962,0;-2.567,3.7141,0;-3.433,3.2141,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,2.3481,0;-2.067,2.8481,0;-2,5.6962,0;-2,4.6962,0;
Duplicates	ChEBI188035;ChEBI188073
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188035.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188035.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188035.sdf