CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187467_s0 (101892)

Formula C₁₁H₂₂

MW 154.29

InChIKey NPZGWUKMILXVMS-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 6

Unbranched_Chain 5

Chiral_Centers 1

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 5.17

logP 4.169

PSA 0

MR 54.517

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.2603

PM7_Total_Energy_ev -1648.90295

PM7_Electronic_Energy_ev -10178.63834

PM7_Dipole_Debye 0.07351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.585

PM7_LUMO_Energy_ev 1.226

PM7_COSMO_Area_square_ang 246.13

PM7_COSMO_Volue_cubic_ang 250.65

PM7_Electron_Affinity_ev -1.226

PM7_Ionization_Energy_ev 9.585

PM7_Energy_Gap_ev 10.811

PM7_Global_Hardness_ev 5.4055

PM7_Global_Softness_ev 0.18499676255665526

PM7_Chemical_Potential_ev -4.1795

PM7_Electronigativity_ev 4.1795

PM7_Back_Donation_Energy_ev -1.351375

PM7_Electrophilicity_ev 1.6157820969383037

OPENEYE_Name (~{E},6~{S})-6-methyldec-4-ene

SMILES C(=CC(C)CCCC)CCC

Canonical_SMILES CCC/C=C/[C@H](CCCC)C

InChI 1/C11H22/c1-4-6-8-10-11(3)9-7-5-2/h8,10-11H,4-7,9H2,1-3H3

InChI_3D 1S/C11H22/c1-4-6-8-10-11(3)9-7-5-2/h8,10-11H,4-7,9H2,1-3H3/b10-8+/t11-/m0/s1

AuxInfo 1/0/N:3,4,5,7,8,6,9,1,10,2,11/rA:33cCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3s6;s4;s8;s9;s2s5s10;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-.5,-.866,0;-1.5,2.5981,0;3.4641,.2679,0;-.866,-2.2321,0;-.5,.866,0;-1,1.7321,0;2.5981,-.2321,0;1.7321,-.7321,0;.866,-1.2321,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;3.7141,-.1651,0;3.2141,.701,0;3.8971,.5179,0;-1.116,-1.799,0;-.616,-2.6651,0;-1.299,-2.4821,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;2.8481,-.6651,0;2.3481,.201,0;1.4821,-.299,0;1.9821,-1.1651,0;.616,-.799,0;1.116,-1.6651,0;.25,-2.1651,0;

Duplicates ChEBI187467_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187467_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187467_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187467_s0.sdf

Formula	C₁₁H₂₂
MW	154.29
InChIKey	NPZGWUKMILXVMS-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	6
Unbranched_Chain	5
Chiral_Centers	1
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	5.17
logP	4.169
PSA	0
MR	54.517
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.2603
PM7_Total_Energy_ev	-1648.90295
PM7_Electronic_Energy_ev	-10178.63834
PM7_Dipole_Debye	0.07351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.585
PM7_LUMO_Energy_ev	1.226
PM7_COSMO_Area_square_ang	246.13
PM7_COSMO_Volue_cubic_ang	250.65
PM7_Electron_Affinity_ev	-1.226
PM7_Ionization_Energy_ev	9.585
PM7_Energy_Gap_ev	10.811
PM7_Global_Hardness_ev	5.4055
PM7_Global_Softness_ev	0.18499676255665526
PM7_Chemical_Potential_ev	-4.1795
PM7_Electronigativity_ev	4.1795
PM7_Back_Donation_Energy_ev	-1.351375
PM7_Electrophilicity_ev	1.6157820969383037
OPENEYE_Name	(~{E},6~{S})-6-methyldec-4-ene
SMILES	C(=CC(C)CCCC)CCC
Canonical_SMILES	CCC/C=C/[C@H](CCCC)C
InChI	1/C11H22/c1-4-6-8-10-11(3)9-7-5-2/h8,10-11H,4-7,9H2,1-3H3
InChI_3D	1S/C11H22/c1-4-6-8-10-11(3)9-7-5-2/h8,10-11H,4-7,9H2,1-3H3/b10-8+/t11-/m0/s1
AuxInfo	1/0/N:3,4,5,7,8,6,9,1,10,2,11/rA:33cCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3s6;s4;s8;s9;s2s5s10;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-.5,-.866,0;-1.5,2.5981,0;3.4641,.2679,0;-.866,-2.2321,0;-.5,.866,0;-1,1.7321,0;2.5981,-.2321,0;1.7321,-.7321,0;.866,-1.2321,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;3.7141,-.1651,0;3.2141,.701,0;3.8971,.5179,0;-1.116,-1.799,0;-.616,-2.6651,0;-1.299,-2.4821,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;2.8481,-.6651,0;2.3481,.201,0;1.4821,-.299,0;1.9821,-1.1651,0;.616,-.799,0;1.116,-1.6651,0;.25,-2.1651,0;
Duplicates	ChEBI187467_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187467_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187467_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187467_s0.sdf