CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195621_s0 (108641)

Formula C₁₃H₂₈O

MW 200.36

InChIKey HKOLRKVMHVYNGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 11

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 1

XLogP3 0

XLogP 5.31

logP 4.2881

PSA 20.23

MR 65.7668

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.40349

PM7_Total_Energy_ev -2271.7976

PM7_Electronic_Energy_ev -14423.35306

PM7_Dipole_Debye 1.85008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.51

PM7_LUMO_Energy_ev 3.022

PM7_COSMO_Area_square_ang 305.3

PM7_COSMO_Volue_cubic_ang 309.5

PM7_Electron_Affinity_ev -3.022

PM7_Ionization_Energy_ev 10.51

PM7_Energy_Gap_ev 13.532

PM7_Global_Hardness_ev 6.766

PM7_Global_Softness_ev 0.14779781259237362

PM7_Chemical_Potential_ev -3.744

PM7_Electronigativity_ev 3.744

PM7_Back_Donation_Energy_ev -1.6915

PM7_Electrophilicity_ev 1.0358805793674253

OPENEYE_Name (2~{S})-tridecan-2-ol

SMILES CCCCCCCCCCCC(C)O

Canonical_SMILES CCCCCCCCCCC[C@@H](O)C

InChI 1/C13H28O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h13-14H,3-12H2,1-2H3

InChI_3D 1S/C13H28O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h13-14H,3-12H2,1-2H3/t13-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/rA:42cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s13;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;-8,4,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-7,5,0;.5,0,0;0,-.5,0;-.5,0,0;-8,3.5,0;-8,4.5,0;-8.5,4,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,3.5,0;-3,4.5,0;-4,3.5,0;-4,4.5,0;-5,3.5,0;-5,4.5,0;-6,3.5,0;-6,4.5,0;-7,3.5,0;-7.433,5.25,0;

Duplicates ChEBI195621_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195621_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195621_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195621_s0.sdf

Formula	C₁₃H₂₈O
MW	200.36
InChIKey	HKOLRKVMHVYNGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	11
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	1
XLogP3	0
XLogP	5.31
logP	4.2881
PSA	20.23
MR	65.7668
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.40349
PM7_Total_Energy_ev	-2271.7976
PM7_Electronic_Energy_ev	-14423.35306
PM7_Dipole_Debye	1.85008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.51
PM7_LUMO_Energy_ev	3.022
PM7_COSMO_Area_square_ang	305.3
PM7_COSMO_Volue_cubic_ang	309.5
PM7_Electron_Affinity_ev	-3.022
PM7_Ionization_Energy_ev	10.51
PM7_Energy_Gap_ev	13.532
PM7_Global_Hardness_ev	6.766
PM7_Global_Softness_ev	0.14779781259237362
PM7_Chemical_Potential_ev	-3.744
PM7_Electronigativity_ev	3.744
PM7_Back_Donation_Energy_ev	-1.6915
PM7_Electrophilicity_ev	1.0358805793674253
OPENEYE_Name	(2~{S})-tridecan-2-ol
SMILES	CCCCCCCCCCCC(C)O
Canonical_SMILES	CCCCCCCCCCC[C@@H](O)C
InChI	1/C13H28O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h13-14H,3-12H2,1-2H3
InChI_3D	1S/C13H28O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h13-14H,3-12H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/rA:42cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s13;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;-8,4,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-7,5,0;.5,0,0;0,-.5,0;-.5,0,0;-8,3.5,0;-8,4.5,0;-8.5,4,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,3.5,0;-3,4.5,0;-4,3.5,0;-4,4.5,0;-5,3.5,0;-5,4.5,0;-6,3.5,0;-6,4.5,0;-7,3.5,0;-7.433,5.25,0;
Duplicates	ChEBI195621_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195621_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195621_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195621_s0.sdf