CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37834 (12177)

Formula C₂₀H₃₄

MW 274.49

InChIKey GATCEMOYCMSXRC-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 13

Unbranched_Chain 20

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 8.22

logP 7.152

PSA 0

MR 96.358

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.58637

PM7_Total_Energy_ev -2915.16361

PM7_Electronic_Energy_ev -25015.0389

PM7_Dipole_Debye 0.33749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.505

PM7_LUMO_Energy_ev 0.985

PM7_COSMO_Area_square_ang 341.55

PM7_COSMO_Volue_cubic_ang 440.85

PM7_Electron_Affinity_ev -0.985

PM7_Ionization_Energy_ev 9.505

PM7_Energy_Gap_ev 10.49

PM7_Global_Hardness_ev 5.245

PM7_Global_Softness_ev 0.19065776930409914

PM7_Chemical_Potential_ev -4.26

PM7_Electronigativity_ev 4.26

PM7_Back_Donation_Energy_ev -1.31125

PM7_Electrophilicity_ev 1.7299904671115347

OPENEYE_Name (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraene

SMILES C(=CCC=CCCCC)CC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC

InChI 1/C20H34/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h9,11-12,14-15,17-18,20H,3-8,10,13,16,19H2,1-2H3

InChI_3D 1S/C20H34/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h9,11-12,14-15,17-18,20H,3-8,10,13,16,19H2,1-2H3/b11-9-,14-12-,17-15-,20-18-

AuxInfo 1/0/N:9,10,16,17,18,20,14,19,7,15,5,8,12,6,3,13,1,4,11,2/rA:54nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14s16;s15;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;-4,-3.4641,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;-3,-3.4641,0;6,3.4641,0;-2,-3.4641,0;4,3.4641,0;5,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-4,-2.9641,0;-4,-3.9641,0;-4.5,-3.4641,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;-3,-3.9641,0;-3,-2.9641,0;6,3.9641,0;6,2.9641,0;-2,-2.9641,0;-2,-3.9641,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;

Duplicates ChEBI37834

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37834.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37834.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37834.sdf

Formula	C₂₀H₃₄
MW	274.49
InChIKey	GATCEMOYCMSXRC-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	13
Unbranched_Chain	20
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	8.22
logP	7.152
PSA	0
MR	96.358
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.58637
PM7_Total_Energy_ev	-2915.16361
PM7_Electronic_Energy_ev	-25015.0389
PM7_Dipole_Debye	0.33749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.505
PM7_LUMO_Energy_ev	0.985
PM7_COSMO_Area_square_ang	341.55
PM7_COSMO_Volue_cubic_ang	440.85
PM7_Electron_Affinity_ev	-0.985
PM7_Ionization_Energy_ev	9.505
PM7_Energy_Gap_ev	10.49
PM7_Global_Hardness_ev	5.245
PM7_Global_Softness_ev	0.19065776930409914
PM7_Chemical_Potential_ev	-4.26
PM7_Electronigativity_ev	4.26
PM7_Back_Donation_Energy_ev	-1.31125
PM7_Electrophilicity_ev	1.7299904671115347
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraene
SMILES	C(=CCC=CCCCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC
InChI	1/C20H34/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h9,11-12,14-15,17-18,20H,3-8,10,13,16,19H2,1-2H3
InChI_3D	1S/C20H34/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h9,11-12,14-15,17-18,20H,3-8,10,13,16,19H2,1-2H3/b11-9-,14-12-,17-15-,20-18-
AuxInfo	1/0/N:9,10,16,17,18,20,14,19,7,15,5,8,12,6,3,13,1,4,11,2/rA:54nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14s16;s15;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;-4,-3.4641,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;-3,-3.4641,0;6,3.4641,0;-2,-3.4641,0;4,3.4641,0;5,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-4,-2.9641,0;-4,-3.9641,0;-4.5,-3.4641,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;-3,-3.9641,0;-3,-2.9641,0;6,3.9641,0;6,2.9641,0;-2,-2.9641,0;-2,-3.9641,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;
Duplicates	ChEBI37834
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37834.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37834.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37834.sdf