CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177947_s0 (94156)

Formula C₁₁H₁₆O₃

MW 196.25

InChIKey DCGROBWORDXDPU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.2469

PSA 49.69

MR 54.8036

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.46355

PM7_Total_Energy_ev -2452.79834

PM7_Electronic_Energy_ev -14747.65499

PM7_Dipole_Debye 2.48061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev 0.133

PM7_COSMO_Area_square_ang 236.26

PM7_COSMO_Volue_cubic_ang 255.47

PM7_Electron_Affinity_ev -0.133

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 9.347

PM7_Global_Hardness_ev 4.6735

PM7_Global_Softness_ev 0.21397239756071468

PM7_Chemical_Potential_ev -4.5405

PM7_Electronigativity_ev 4.5405

PM7_Back_Donation_Energy_ev -1.168375

PM7_Electrophilicity_ev 2.205642478870226

OPENEYE_Name (2~{S})-1-[2-(hydroxymethyl)-6-methyl-phenoxy]propan-2-ol

SMILES c1cc(c(c(c1)CO)OCC(C)O)C

Canonical_SMILES OCc1cccc(c1OC[C@@H](O)C)C

InChI 1/C11H16O3/c1-8-4-3-5-10(6-12)11(8)14-7-9(2)13/h3-5,9,12-13H,6-7H2,1-2H3

InChI_3D 1S/C11H16O3/c1-8-4-3-5-10(6-12)11(8)14-7-9(2)13/h3-5,9,12-13H,6-7H2,1-2H3/t9-/m0/s1

AuxInfo 1/0/N:7,8,1,2,3,9,10,4,11,5,6,12,13,14/rA:30cCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;s5;;s8s10;s9;s11;s6s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-2.5981,5.2604,0;1.735,2.0001,0;-.866,4.2604,0;-1.7321,4.7604,0;2.6025,2.4976,0;-1.2321,5.6264,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-2.8481,4.8274,0;-2.3481,5.6934,0;-3.0311,5.5104,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.116,3.8274,0;-.616,4.6934,0;-1.9821,4.3274,0;2.604,2.9976,0;-1.4821,6.0594,0;

Duplicates ChEBI177947_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177947_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177947_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177947_s0.sdf

Formula	C₁₁H₁₆O₃
MW	196.25
InChIKey	DCGROBWORDXDPU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.2469
PSA	49.69
MR	54.8036
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.46355
PM7_Total_Energy_ev	-2452.79834
PM7_Electronic_Energy_ev	-14747.65499
PM7_Dipole_Debye	2.48061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	0.133
PM7_COSMO_Area_square_ang	236.26
PM7_COSMO_Volue_cubic_ang	255.47
PM7_Electron_Affinity_ev	-0.133
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	9.347
PM7_Global_Hardness_ev	4.6735
PM7_Global_Softness_ev	0.21397239756071468
PM7_Chemical_Potential_ev	-4.5405
PM7_Electronigativity_ev	4.5405
PM7_Back_Donation_Energy_ev	-1.168375
PM7_Electrophilicity_ev	2.205642478870226
OPENEYE_Name	(2~{S})-1-[2-(hydroxymethyl)-6-methyl-phenoxy]propan-2-ol
SMILES	c1cc(c(c(c1)CO)OCC(C)O)C
Canonical_SMILES	OCc1cccc(c1OC[C@@H](O)C)C
InChI	1/C11H16O3/c1-8-4-3-5-10(6-12)11(8)14-7-9(2)13/h3-5,9,12-13H,6-7H2,1-2H3
InChI_3D	1S/C11H16O3/c1-8-4-3-5-10(6-12)11(8)14-7-9(2)13/h3-5,9,12-13H,6-7H2,1-2H3/t9-/m0/s1
AuxInfo	1/0/N:7,8,1,2,3,9,10,4,11,5,6,12,13,14/rA:30cCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;s5;;s8s10;s9;s11;s6s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-2.5981,5.2604,0;1.735,2.0001,0;-.866,4.2604,0;-1.7321,4.7604,0;2.6025,2.4976,0;-1.2321,5.6264,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-2.8481,4.8274,0;-2.3481,5.6934,0;-3.0311,5.5104,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.116,3.8274,0;-.616,4.6934,0;-1.9821,4.3274,0;2.604,2.9976,0;-1.4821,6.0594,0;
Duplicates	ChEBI177947_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177947_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177947_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177947_s0.sdf