CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186944 (101416)

Formula C₁₃H₂₆O

MW 198.35

InChIKey UQVARQDMXOJMSY-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 -89.32875

PM7_Total_Energy_ev -2244.09609

PM7_Electronic_Energy_ev -13954.66028

PM7_Dipole_Debye 1.92079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.604

PM7_LUMO_Energy_ev 1.219

PM7_COSMO_Area_square_ang 300.62

PM7_COSMO_Volue_cubic_ang 303.43

PM7_Electron_Affinity_ev -1.219

PM7_Ionization_Energy_ev 9.604

PM7_Energy_Gap_ev 10.823

PM7_Global_Hardness_ev 5.4115

PM7_Global_Softness_ev 0.18479164741753673

PM7_Chemical_Potential_ev -4.1925

PM7_Electronigativity_ev 4.1925

PM7_Back_Donation_Energy_ev -1.352875

PM7_Electrophilicity_ev 1.624046590594105

OPENEYE_Name (~{E},2~{S})-tridec-10-en-2-ol

SMILES C(=CCCCCCCCC(C)O)CC

Canonical_SMILES CC/C=C/CCCCCCC[C@@H](O)C

InChI 1/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h4-5,13-14H,3,6-12H2,1-2H3

InChI_3D 1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h4-5,13-14H,3,6-12H2,1-2H3/b5-4+/t13-/m0/s1

AuxInfo 1/0/N:3,4,5,1,2,6,7,8,9,10,11,12,13,14/rA:40cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s6;s7;s8;s9;s10;s11;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;-1,1.7321,0;4,-8.6603,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;2.634,-8.2942,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;2.634,-8.7942,0;

Duplicates ChEBI186944

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186944.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186944.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186944.sdf

Formula	C₁₃H₂₆O
MW	198.35
InChIKey	UQVARQDMXOJMSY-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	-89.32875
PM7_Total_Energy_ev	-2244.09609
PM7_Electronic_Energy_ev	-13954.66028
PM7_Dipole_Debye	1.92079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.604
PM7_LUMO_Energy_ev	1.219
PM7_COSMO_Area_square_ang	300.62
PM7_COSMO_Volue_cubic_ang	303.43
PM7_Electron_Affinity_ev	-1.219
PM7_Ionization_Energy_ev	9.604
PM7_Energy_Gap_ev	10.823
PM7_Global_Hardness_ev	5.4115
PM7_Global_Softness_ev	0.18479164741753673
PM7_Chemical_Potential_ev	-4.1925
PM7_Electronigativity_ev	4.1925
PM7_Back_Donation_Energy_ev	-1.352875
PM7_Electrophilicity_ev	1.624046590594105
OPENEYE_Name	(~{E},2~{S})-tridec-10-en-2-ol
SMILES	C(=CCCCCCCCC(C)O)CC
Canonical_SMILES	CC/C=C/CCCCCCC[C@@H](O)C
InChI	1/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h4-5,13-14H,3,6-12H2,1-2H3
InChI_3D	1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h4-5,13-14H,3,6-12H2,1-2H3/b5-4+/t13-/m0/s1
AuxInfo	1/0/N:3,4,5,1,2,6,7,8,9,10,11,12,13,14/rA:40cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s6;s7;s8;s9;s10;s11;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;-1,1.7321,0;4,-8.6603,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;2.634,-8.2942,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;2.634,-8.7942,0;
Duplicates	ChEBI186944
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186944.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186944.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186944.sdf