CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195611_s0 (108635)

Formula C₁₁H₂₄O

MW 172.31

InChIKey FNORHVDKJWGANC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 7

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 4.33

logP 3.5079

PSA 20.23

MR 56.1528

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.25302

PM7_Total_Energy_ev -1971.81292

PM7_Electronic_Energy_ev -12064.50934

PM7_Dipole_Debye 1.81643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.354

PM7_LUMO_Energy_ev 3.04

PM7_COSMO_Area_square_ang 261.64

PM7_COSMO_Volue_cubic_ang 264.95

PM7_Electron_Affinity_ev -3.04

PM7_Ionization_Energy_ev 10.354

PM7_Energy_Gap_ev 13.394

PM7_Global_Hardness_ev 6.697

PM7_Global_Softness_ev 0.1493205913095416

PM7_Chemical_Potential_ev -3.657

PM7_Electronigativity_ev 3.657

PM7_Back_Donation_Energy_ev -1.67425

PM7_Electrophilicity_ev 0.9984805883231298

OPENEYE_Name (4~{R})-undecan-4-ol

SMILES CCCCCCCC(CCC)O

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

InChI 1/C11H24O/c1-3-5-6-7-8-10-11(12)9-4-2/h11-12H,3-10H2,1-2H3

InChI_3D 1S/C11H24O/c1-3-5-6-7-8-10-11(12)9-4-2/h11-12H,3-10H2,1-2H3/t11-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/rA:36cCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s6;s7;s4;s8;s9s10;s11;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-6,4,0;0,1,0;-5,4,0;0,2,0;0,3,0;0,4,0;-1,4,0;-4,4,0;-2,4,0;-3,4,0;-3,5,0;.5,0,0;0,-.5,0;-.5,0,0;-6,3.5,0;-6,4.5,0;-6.5,4,0;-.5,1,0;.5,1,0;-5,4.5,0;-5,3.5,0;-.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;-4,4.5,0;-4,3.5,0;-2,3.5,0;-2,4.5,0;-3,3.5,0;-3.433,5.25,0;

Duplicates ChEBI195611_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195611_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195611_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195611_s0.sdf

Formula	C₁₁H₂₄O
MW	172.31
InChIKey	FNORHVDKJWGANC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	7
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	4.33
logP	3.5079
PSA	20.23
MR	56.1528
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.25302
PM7_Total_Energy_ev	-1971.81292
PM7_Electronic_Energy_ev	-12064.50934
PM7_Dipole_Debye	1.81643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.354
PM7_LUMO_Energy_ev	3.04
PM7_COSMO_Area_square_ang	261.64
PM7_COSMO_Volue_cubic_ang	264.95
PM7_Electron_Affinity_ev	-3.04
PM7_Ionization_Energy_ev	10.354
PM7_Energy_Gap_ev	13.394
PM7_Global_Hardness_ev	6.697
PM7_Global_Softness_ev	0.1493205913095416
PM7_Chemical_Potential_ev	-3.657
PM7_Electronigativity_ev	3.657
PM7_Back_Donation_Energy_ev	-1.67425
PM7_Electrophilicity_ev	0.9984805883231298
OPENEYE_Name	(4~{R})-undecan-4-ol
SMILES	CCCCCCCC(CCC)O
Canonical_SMILES	CCCCCCC[C@@H](CCC)O
InChI	1/C11H24O/c1-3-5-6-7-8-10-11(12)9-4-2/h11-12H,3-10H2,1-2H3
InChI_3D	1S/C11H24O/c1-3-5-6-7-8-10-11(12)9-4-2/h11-12H,3-10H2,1-2H3/t11-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/rA:36cCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s6;s7;s4;s8;s9s10;s11;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-6,4,0;0,1,0;-5,4,0;0,2,0;0,3,0;0,4,0;-1,4,0;-4,4,0;-2,4,0;-3,4,0;-3,5,0;.5,0,0;0,-.5,0;-.5,0,0;-6,3.5,0;-6,4.5,0;-6.5,4,0;-.5,1,0;.5,1,0;-5,4.5,0;-5,3.5,0;-.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;-4,4.5,0;-4,3.5,0;-2,3.5,0;-2,4.5,0;-3,3.5,0;-3.433,5.25,0;
Duplicates	ChEBI195611_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195611_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195611_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195611_s0.sdf