CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193489 (106821)

Formula C₁₁H₁₆O₂

MW 180.25

InChIKey GGPCJIKQXDNJJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.7089

PSA 29.46

MR 53.744

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.30953

PM7_Total_Energy_ev -2157.61816

PM7_Electronic_Energy_ev -11997.8414

PM7_Dipole_Debye 2.33827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev 0.079

PM7_COSMO_Area_square_ang 241.28

PM7_COSMO_Volue_cubic_ang 239.79

PM7_Electron_Affinity_ev -0.079

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 9.211

PM7_Global_Hardness_ev 4.6055

PM7_Global_Softness_ev 0.21713169037020955

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -1.151375

PM7_Electrophilicity_ev 2.2244275594398

OPENEYE_Name 4-(butoxymethyl)phenol

SMILES c1cc(ccc1COCCCC)O

Canonical_SMILES CCCCOCc1ccc(cc1)O

InChI 1/C11H16O2/c1-2-3-8-13-9-10-4-6-11(12)7-5-10/h4-7,12H,2-3,8-9H2,1H3

InChI_3D 1S/C11H16O2/c1-2-3-8-13-9-10-4-6-11(12)7-5-10/h4-7,12H,2-3,8-9H2,1H3

AuxInfo 1/0/N:7,9,10,1,2,3,4,11,8,5,6,12,13/E:(4,5)(6,7)/rA:29nCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s9;s10;s6;s8s11;s1;s2;s3;s4;s7;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;1,-5,0;0,-1,0;0,-5,0;0,-4,0;0,-3,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-4.5,0;1,-5.5,0;1.5,-5,0;.5,-1,0;-.5,-1,0;-.5,-5,0;0,-5.5,0;-.5,-4,0;.5,-4,0;-.5,-3,0;.5,-3,0;-.433,3.2604,0;

Duplicates ChEBI193489

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193489.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193489.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193489.sdf

Formula	C₁₁H₁₆O₂
MW	180.25
InChIKey	GGPCJIKQXDNJJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.7089
PSA	29.46
MR	53.744
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.30953
PM7_Total_Energy_ev	-2157.61816
PM7_Electronic_Energy_ev	-11997.8414
PM7_Dipole_Debye	2.33827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	0.079
PM7_COSMO_Area_square_ang	241.28
PM7_COSMO_Volue_cubic_ang	239.79
PM7_Electron_Affinity_ev	-0.079
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	9.211
PM7_Global_Hardness_ev	4.6055
PM7_Global_Softness_ev	0.21713169037020955
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-1.151375
PM7_Electrophilicity_ev	2.2244275594398
OPENEYE_Name	4-(butoxymethyl)phenol
SMILES	c1cc(ccc1COCCCC)O
Canonical_SMILES	CCCCOCc1ccc(cc1)O
InChI	1/C11H16O2/c1-2-3-8-13-9-10-4-6-11(12)7-5-10/h4-7,12H,2-3,8-9H2,1H3
InChI_3D	1S/C11H16O2/c1-2-3-8-13-9-10-4-6-11(12)7-5-10/h4-7,12H,2-3,8-9H2,1H3
AuxInfo	1/0/N:7,9,10,1,2,3,4,11,8,5,6,12,13/E:(4,5)(6,7)/rA:29nCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s9;s10;s6;s8s11;s1;s2;s3;s4;s7;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;1,-5,0;0,-1,0;0,-5,0;0,-4,0;0,-3,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-4.5,0;1,-5.5,0;1.5,-5,0;.5,-1,0;-.5,-1,0;-.5,-5,0;0,-5.5,0;-.5,-4,0;.5,-4,0;-.5,-3,0;.5,-3,0;-.433,3.2604,0;
Duplicates	ChEBI193489
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193489.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193489.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193489.sdf