CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186659 (101164)

Formula C₁₃H₂₆O

MW 198.35

InChIKey YGVBKNKMXWGWPI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 10

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 4.0641

PSA 20.23

MR 65.2928

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.07492

PM7_Total_Energy_ev -2244.01352

PM7_Electronic_Energy_ev -14512.59536

PM7_Dipole_Debye 2.10052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.572

PM7_LUMO_Energy_ev 1.228

PM7_COSMO_Area_square_ang 292.04

PM7_COSMO_Volue_cubic_ang 304.31

PM7_Electron_Affinity_ev -1.228

PM7_Ionization_Energy_ev 9.572

PM7_Energy_Gap_ev 10.8

PM7_Global_Hardness_ev 5.4

PM7_Global_Softness_ev 0.18518518518518517

PM7_Chemical_Potential_ev -4.172

PM7_Electronigativity_ev 4.172

PM7_Back_Donation_Energy_ev -1.35

PM7_Electrophilicity_ev 1.6116281481481483

OPENEYE_Name (~{Z},2~{R})-tridec-6-en-2-ol

SMILES C(=CCCCC(C)O)CCCCCC

Canonical_SMILES CCCCCC/C=CCCC[C@H](O)C

InChI 1/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h8-9,13-14H,3-7,10-12H2,1-2H3

InChI_3D 1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h8-9,13-14H,3-7,10-12H2,1-2H3/b9-8-/t13-/m1/s1

AuxInfo 1/0/N:3,4,7,10,11,8,5,1,2,6,9,12,13,14/rA:40cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s6;s7;s8s10;s9;s4s12;s13;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;-.5,-.866,0;-3,5.1962,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;.634,-4.8301,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;.634,-5.3301,0;

Duplicates ChEBI186659

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186659.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186659.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186659.sdf

Formula	C₁₃H₂₆O
MW	198.35
InChIKey	YGVBKNKMXWGWPI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	10
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	4.0641
PSA	20.23
MR	65.2928
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.07492
PM7_Total_Energy_ev	-2244.01352
PM7_Electronic_Energy_ev	-14512.59536
PM7_Dipole_Debye	2.10052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.572
PM7_LUMO_Energy_ev	1.228
PM7_COSMO_Area_square_ang	292.04
PM7_COSMO_Volue_cubic_ang	304.31
PM7_Electron_Affinity_ev	-1.228
PM7_Ionization_Energy_ev	9.572
PM7_Energy_Gap_ev	10.8
PM7_Global_Hardness_ev	5.4
PM7_Global_Softness_ev	0.18518518518518517
PM7_Chemical_Potential_ev	-4.172
PM7_Electronigativity_ev	4.172
PM7_Back_Donation_Energy_ev	-1.35
PM7_Electrophilicity_ev	1.6116281481481483
OPENEYE_Name	(~{Z},2~{R})-tridec-6-en-2-ol
SMILES	C(=CCCCC(C)O)CCCCCC
Canonical_SMILES	CCCCCC/C=CCCC[C@H](O)C
InChI	1/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h8-9,13-14H,3-7,10-12H2,1-2H3
InChI_3D	1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h8-9,13-14H,3-7,10-12H2,1-2H3/b9-8-/t13-/m1/s1
AuxInfo	1/0/N:3,4,7,10,11,8,5,1,2,6,9,12,13,14/rA:40cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s6;s7;s8s10;s9;s4s12;s13;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;-.5,-.866,0;-3,5.1962,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;.634,-4.8301,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;.634,-5.3301,0;
Duplicates	ChEBI186659
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186659.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186659.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186659.sdf