CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193410 (106752)

Formula C₁₁H₁₆O

MW 164.25

InChIKey DPZMVZIQRMVBBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

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 2.7

logP 2.3917

PSA 20.23

MR 51.7978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.3155

PM7_Total_Energy_ev -1862.63827

PM7_Electronic_Energy_ev -10312.32423

PM7_Dipole_Debye 2.01051

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.511

PM7_LUMO_Energy_ev 0.264

PM7_COSMO_Area_square_ang 228.82

PM7_COSMO_Volue_cubic_ang 230.66

PM7_Electron_Affinity_ev -0.264

PM7_Ionization_Energy_ev 9.511

PM7_Energy_Gap_ev 9.775

PM7_Global_Hardness_ev 4.8875

PM7_Global_Softness_ev 0.20460358056265984

PM7_Chemical_Potential_ev -4.6235

PM7_Electronigativity_ev 4.6235

PM7_Back_Donation_Energy_ev -1.221875

PM7_Electrophilicity_ev 2.1868800255754475

OPENEYE_Name 5-phenylpentan-1-ol

SMILES c1ccc(cc1)CCCCCO

Canonical_SMILES OCCCCCc1ccccc1

InChI 1/C11H16O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2

InChI_3D 1S/C11H16O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2

AuxInfo 1/0/N:1,9,2,3,8,10,4,5,7,11,6,12/E:(3,4)(7,8)/rA:28nCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s9;s10;s11;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;0,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,7.0104,0;.5,7.0104,0;-.433,8.2604,0;

Duplicates ChEBI193410

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193410.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193410.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193410.sdf

Formula	C₁₁H₁₆O
MW	164.25
InChIKey	DPZMVZIQRMVBBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
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	2.7
logP	2.3917
PSA	20.23
MR	51.7978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.3155
PM7_Total_Energy_ev	-1862.63827
PM7_Electronic_Energy_ev	-10312.32423
PM7_Dipole_Debye	2.01051
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.511
PM7_LUMO_Energy_ev	0.264
PM7_COSMO_Area_square_ang	228.82
PM7_COSMO_Volue_cubic_ang	230.66
PM7_Electron_Affinity_ev	-0.264
PM7_Ionization_Energy_ev	9.511
PM7_Energy_Gap_ev	9.775
PM7_Global_Hardness_ev	4.8875
PM7_Global_Softness_ev	0.20460358056265984
PM7_Chemical_Potential_ev	-4.6235
PM7_Electronigativity_ev	4.6235
PM7_Back_Donation_Energy_ev	-1.221875
PM7_Electrophilicity_ev	2.1868800255754475
OPENEYE_Name	5-phenylpentan-1-ol
SMILES	c1ccc(cc1)CCCCCO
Canonical_SMILES	OCCCCCc1ccccc1
InChI	1/C11H16O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2
InChI_3D	1S/C11H16O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2
AuxInfo	1/0/N:1,9,2,3,8,10,4,5,7,11,6,12/E:(3,4)(7,8)/rA:28nCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s9;s10;s11;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;0,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,7.0104,0;.5,7.0104,0;-.433,8.2604,0;
Duplicates	ChEBI193410
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193410.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193410.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193410.sdf