CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186943_s0 (101415)

Formula C₁₄H₃₀O

MW 214.39

InChIKey YUCABFMYNWXOSM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 3

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 5.33

logP 4.39

PSA 20.23

MR 70.5738

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.66748

PM7_Total_Energy_ev -2421.61238

PM7_Electronic_Energy_ev -17358.84021

PM7_Dipole_Debye 1.91933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.372

PM7_LUMO_Energy_ev 2.961

PM7_COSMO_Area_square_ang 307.04

PM7_COSMO_Volue_cubic_ang 333.84

PM7_Electron_Affinity_ev -2.961

PM7_Ionization_Energy_ev 10.372

PM7_Energy_Gap_ev 13.333

PM7_Global_Hardness_ev 6.6665

PM7_Global_Softness_ev 0.15000375009375233

PM7_Chemical_Potential_ev -3.7055

PM7_Electronigativity_ev 3.7055

PM7_Back_Donation_Energy_ev -1.666625

PM7_Electrophilicity_ev 1.0298305145128628

OPENEYE_Name (3~{R},6~{R},9~{R})-3,9-dimethyldodecan-6-ol

SMILES CCCC(C)CCC(CCC(C)CC)O

Canonical_SMILES CCC[C@H](CC[C@@H](CC[C@@H](CC)C)O)C

InChI 1/C14H30O/c1-5-7-13(4)9-11-14(15)10-8-12(3)6-2/h12-15H,5-11H2,1-4H3

InChI_3D 1S/C14H30O/c1-5-7-13(4)9-11-14(15)10-8-12(3)6-2/h12-15H,5-11H2,1-4H3/t12-,13-,14-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:45cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;;;s8;s9;s3s6s8;s4s7s9;s10s11;s14;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;/rC:;4,-7,0;5,-5,0;3,1,0;1,0,0;4,-6,0;2,0,0;4,-4,0;4,0,0;4,-3,0;4,-1,0;4,-5,0;3,0,0;4,-2,0;3,-2,0;0,-.5,0;0,.5,0;-.5,0,0;4.5,-7,0;3.5,-7,0;4,-7.5,0;5,-4.5,0;5,-5.5,0;5.5,-5,0;2.5,1,0;3.5,1,0;3,1.5,0;1,.5,0;1,-.5,0;3.5,-6,0;4.5,-6,0;2,-.5,0;2,.5,0;4.5,-4,0;3.5,-4,0;4,.5,0;4.5,0,0;3.5,-3,0;4.5,-3,0;3.5,-1,0;4.5,-1,0;3.5,-5,0;3,-.5,0;4.5,-2,0;2.75,-2.433,0;

Duplicates ChEBI186943_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186943_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186943_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186943_s0.sdf

Formula	C₁₄H₃₀O
MW	214.39
InChIKey	YUCABFMYNWXOSM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	3
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	5.33
logP	4.39
PSA	20.23
MR	70.5738
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.66748
PM7_Total_Energy_ev	-2421.61238
PM7_Electronic_Energy_ev	-17358.84021
PM7_Dipole_Debye	1.91933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.372
PM7_LUMO_Energy_ev	2.961
PM7_COSMO_Area_square_ang	307.04
PM7_COSMO_Volue_cubic_ang	333.84
PM7_Electron_Affinity_ev	-2.961
PM7_Ionization_Energy_ev	10.372
PM7_Energy_Gap_ev	13.333
PM7_Global_Hardness_ev	6.6665
PM7_Global_Softness_ev	0.15000375009375233
PM7_Chemical_Potential_ev	-3.7055
PM7_Electronigativity_ev	3.7055
PM7_Back_Donation_Energy_ev	-1.666625
PM7_Electrophilicity_ev	1.0298305145128628
OPENEYE_Name	(3~{R},6~{R},9~{R})-3,9-dimethyldodecan-6-ol
SMILES	CCCC(C)CCC(CCC(C)CC)O
Canonical_SMILES	CCC[C@H](CC[C@@H](CC[C@@H](CC)C)O)C
InChI	1/C14H30O/c1-5-7-13(4)9-11-14(15)10-8-12(3)6-2/h12-15H,5-11H2,1-4H3
InChI_3D	1S/C14H30O/c1-5-7-13(4)9-11-14(15)10-8-12(3)6-2/h12-15H,5-11H2,1-4H3/t12-,13-,14-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:45cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;;;s8;s9;s3s6s8;s4s7s9;s10s11;s14;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;/rC:;4,-7,0;5,-5,0;3,1,0;1,0,0;4,-6,0;2,0,0;4,-4,0;4,0,0;4,-3,0;4,-1,0;4,-5,0;3,0,0;4,-2,0;3,-2,0;0,-.5,0;0,.5,0;-.5,0,0;4.5,-7,0;3.5,-7,0;4,-7.5,0;5,-4.5,0;5,-5.5,0;5.5,-5,0;2.5,1,0;3.5,1,0;3,1.5,0;1,.5,0;1,-.5,0;3.5,-6,0;4.5,-6,0;2,-.5,0;2,.5,0;4.5,-4,0;3.5,-4,0;4,.5,0;4.5,0,0;3.5,-3,0;4.5,-3,0;3.5,-1,0;4.5,-1,0;3.5,-5,0;3,-.5,0;4.5,-2,0;2.75,-2.433,0;
Duplicates	ChEBI186943_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186943_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186943_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186943_s0.sdf