CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186914 (101391)

Formula C₁₁H₂₂

MW 154.29

InChIKey SDTYFWAQLSIEBH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 11

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 5.24

logP 4.3131

PSA 0

MR 54.517

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.54234

PM7_Total_Energy_ev -1648.90288

PM7_Electronic_Energy_ev -9689.53443

PM7_Dipole_Debye 0.10202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.616

PM7_LUMO_Energy_ev 1.208

PM7_COSMO_Area_square_ang 251.27

PM7_COSMO_Volue_cubic_ang 246.76

PM7_Electron_Affinity_ev -1.208

PM7_Ionization_Energy_ev 9.616

PM7_Energy_Gap_ev 10.824

PM7_Global_Hardness_ev 5.412

PM7_Global_Softness_ev 0.18477457501847747

PM7_Chemical_Potential_ev -4.204

PM7_Electronigativity_ev 4.204

PM7_Back_Donation_Energy_ev -1.353

PM7_Electrophilicity_ev 1.6328174427198818

OPENEYE_Name (~{E})-undec-3-ene

SMILES C(=CCCCCCCC)CC

Canonical_SMILES CCCCCCC/C=C/CC

InChI 1/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3

InChI_3D 1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5+

AuxInfo 1/0/N:3,4,5,7,1,9,2,11,6,10,8/rA:33nCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s4;s6;s7;s8;s9s10;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.5,-.866,0;-1,1.7321,0;3,-6.9282,0;-.5,.866,0;0,-1.7321,0;2.5,-6.0622,0;.5,-2.5981,0;2,-5.1962,0;1,-3.4641,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;3.433,-6.6782,0;2.567,-7.1782,0;3.25,-7.3612,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.067,-6.3122,0;2.933,-5.8122,0;.933,-2.3481,0;.067,-2.8481,0;1.567,-5.4462,0;2.433,-4.9462,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;

Duplicates ChEBI186914

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186914.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186914.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186914.sdf

Formula	C₁₁H₂₂
MW	154.29
InChIKey	SDTYFWAQLSIEBH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	11
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	5.24
logP	4.3131
PSA	0
MR	54.517
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.54234
PM7_Total_Energy_ev	-1648.90288
PM7_Electronic_Energy_ev	-9689.53443
PM7_Dipole_Debye	0.10202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.616
PM7_LUMO_Energy_ev	1.208
PM7_COSMO_Area_square_ang	251.27
PM7_COSMO_Volue_cubic_ang	246.76
PM7_Electron_Affinity_ev	-1.208
PM7_Ionization_Energy_ev	9.616
PM7_Energy_Gap_ev	10.824
PM7_Global_Hardness_ev	5.412
PM7_Global_Softness_ev	0.18477457501847747
PM7_Chemical_Potential_ev	-4.204
PM7_Electronigativity_ev	4.204
PM7_Back_Donation_Energy_ev	-1.353
PM7_Electrophilicity_ev	1.6328174427198818
OPENEYE_Name	(~{E})-undec-3-ene
SMILES	C(=CCCCCCCC)CC
Canonical_SMILES	CCCCCCC/C=C/CC
InChI	1/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3
InChI_3D	1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5+
AuxInfo	1/0/N:3,4,5,7,1,9,2,11,6,10,8/rA:33nCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s4;s6;s7;s8;s9s10;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.5,-.866,0;-1,1.7321,0;3,-6.9282,0;-.5,.866,0;0,-1.7321,0;2.5,-6.0622,0;.5,-2.5981,0;2,-5.1962,0;1,-3.4641,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;3.433,-6.6782,0;2.567,-7.1782,0;3.25,-7.3612,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.067,-6.3122,0;2.933,-5.8122,0;.933,-2.3481,0;.067,-2.8481,0;1.567,-5.4462,0;2.433,-4.9462,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;
Duplicates	ChEBI186914
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186914.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186914.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186914.sdf