CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31600_s0 (9594)

Formula C₁₁H₁₆O

MW 164.25

InChIKey OVGORFFCBUIFIA-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 5

Unbranched_Chain 4

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 3.15

logP 2.9102

PSA 20.23

MR 51.7978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.25829

PM7_Total_Energy_ev -1862.70975

PM7_Electronic_Energy_ev -10695.24624

PM7_Dipole_Debye 1.76731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.799

PM7_LUMO_Energy_ev -0.054

PM7_COSMO_Area_square_ang 223.69

PM7_COSMO_Volue_cubic_ang 228.26

PM7_Electron_Affinity_ev 0.054

PM7_Ionization_Energy_ev 9.799

PM7_Energy_Gap_ev 9.745

PM7_Global_Hardness_ev 4.8725

PM7_Global_Softness_ev 0.20523345305284763

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -1.218125

PM7_Electrophilicity_ev 2.490549230374551

OPENEYE_Name (1~{S})-1-phenylpentan-1-ol

SMILES c1ccc(cc1)C(CCCC)O

Canonical_SMILES CCCC[C@@H](c1ccccc1)O

InChI 1/C11H16O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3

InChI_3D 1S/C11H16O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,10,6,11,12/E:(5,6)(7,8)/rA:28cCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s6s10;s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,5.0104,0;-1,5.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,4.5104,0;-2,5.5104,0;-2.5,5.0104,0;-1,5.5104,0;-1,4.5104,0;.5,5.0104,0;0,5.5104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-1.25,3.4434,0;

Duplicates ChEBI31600_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31600_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31600_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31600_s0.sdf

Formula	C₁₁H₁₆O
MW	164.25
InChIKey	OVGORFFCBUIFIA-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	5
Unbranched_Chain	4
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	3.15
logP	2.9102
PSA	20.23
MR	51.7978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.25829
PM7_Total_Energy_ev	-1862.70975
PM7_Electronic_Energy_ev	-10695.24624
PM7_Dipole_Debye	1.76731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.799
PM7_LUMO_Energy_ev	-0.054
PM7_COSMO_Area_square_ang	223.69
PM7_COSMO_Volue_cubic_ang	228.26
PM7_Electron_Affinity_ev	0.054
PM7_Ionization_Energy_ev	9.799
PM7_Energy_Gap_ev	9.745
PM7_Global_Hardness_ev	4.8725
PM7_Global_Softness_ev	0.20523345305284763
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-1.218125
PM7_Electrophilicity_ev	2.490549230374551
OPENEYE_Name	(1~{S})-1-phenylpentan-1-ol
SMILES	c1ccc(cc1)C(CCCC)O
Canonical_SMILES	CCCC[C@@H](c1ccccc1)O
InChI	1/C11H16O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3
InChI_3D	1S/C11H16O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,10,6,11,12/E:(5,6)(7,8)/rA:28cCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s6s10;s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,5.0104,0;-1,5.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,4.5104,0;-2,5.5104,0;-2.5,5.0104,0;-1,5.5104,0;-1,4.5104,0;.5,5.0104,0;0,5.5104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-1.25,3.4434,0;
Duplicates	ChEBI31600_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31600_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31600_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31600_s0.sdf