CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183273_s0 (98097)

Formula C₁₄H₃₀O

MW 214.39

InChIKey SBAZXXVUILTVKK-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 12

Unbranched_Chain 10

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 5.53

logP 4.5357

PSA 20.23

MR 70.5738

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.37196

PM7_Total_Energy_ev -2421.47621

PM7_Electronic_Energy_ev -16203.38418

PM7_Dipole_Debye 1.70883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.394

PM7_LUMO_Energy_ev 3.028

PM7_COSMO_Area_square_ang 318.73

PM7_COSMO_Volue_cubic_ang 330.04

PM7_Electron_Affinity_ev -3.028

PM7_Ionization_Energy_ev 10.394

PM7_Energy_Gap_ev 13.422

PM7_Global_Hardness_ev 6.711

PM7_Global_Softness_ev 0.14900908955446282

PM7_Chemical_Potential_ev -3.683

PM7_Electronigativity_ev 3.683

PM7_Back_Donation_Energy_ev -1.67775

PM7_Electrophilicity_ev 1.010616078080763

OPENEYE_Name (2~{R})-2-ethyldodecan-1-ol

SMILES CCCCCCCCCCC(CC)CO

Canonical_SMILES CCCCCCCCCC[C@H](CO)CC

InChI 1/C14H30O/c1-3-5-6-7-8-9-10-11-12-14(4-2)13-15/h14-15H,3-13H2,1-2H3

InChI_3D 1S/C14H30O/c1-3-5-6-7-8-9-10-11-12-14(4-2)13-15/h14-15H,3-13H2,1-2H3/t14-/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;s3;s5;s6;s7;s8;s9;s10;s11;;s4s12s13;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;s13;s14;s15;/rC:;-6,2,0;0,1,0;-6,3,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,5,0;-6,4,0;-6,6,0;.5,0,0;0,-.5,0;-.5,0,0;-5.5,2,0;-6.5,2,0;-6,1.5,0;-.5,1,0;.5,1,0;-6.5,3,0;-5.5,3,0;-.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;-6.5,5,0;-5.5,5,0;-6.5,4,0;-6.433,6.25,0;

Duplicates ChEBI183273_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183273_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183273_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183273_s0.sdf

Formula	C₁₄H₃₀O
MW	214.39
InChIKey	SBAZXXVUILTVKK-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	12
Unbranched_Chain	10
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	5.53
logP	4.5357
PSA	20.23
MR	70.5738
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.37196
PM7_Total_Energy_ev	-2421.47621
PM7_Electronic_Energy_ev	-16203.38418
PM7_Dipole_Debye	1.70883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.394
PM7_LUMO_Energy_ev	3.028
PM7_COSMO_Area_square_ang	318.73
PM7_COSMO_Volue_cubic_ang	330.04
PM7_Electron_Affinity_ev	-3.028
PM7_Ionization_Energy_ev	10.394
PM7_Energy_Gap_ev	13.422
PM7_Global_Hardness_ev	6.711
PM7_Global_Softness_ev	0.14900908955446282
PM7_Chemical_Potential_ev	-3.683
PM7_Electronigativity_ev	3.683
PM7_Back_Donation_Energy_ev	-1.67775
PM7_Electrophilicity_ev	1.010616078080763
OPENEYE_Name	(2~{R})-2-ethyldodecan-1-ol
SMILES	CCCCCCCCCCC(CC)CO
Canonical_SMILES	CCCCCCCCCC[C@H](CO)CC
InChI	1/C14H30O/c1-3-5-6-7-8-9-10-11-12-14(4-2)13-15/h14-15H,3-13H2,1-2H3
InChI_3D	1S/C14H30O/c1-3-5-6-7-8-9-10-11-12-14(4-2)13-15/h14-15H,3-13H2,1-2H3/t14-/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;s3;s5;s6;s7;s8;s9;s10;s11;;s4s12s13;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;s13;s14;s15;/rC:;-6,2,0;0,1,0;-6,3,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,5,0;-6,4,0;-6,6,0;.5,0,0;0,-.5,0;-.5,0,0;-5.5,2,0;-6.5,2,0;-6,1.5,0;-.5,1,0;.5,1,0;-6.5,3,0;-5.5,3,0;-.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;-6.5,5,0;-5.5,5,0;-6.5,4,0;-6.433,6.25,0;
Duplicates	ChEBI183273_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183273_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183273_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183273_s0.sdf