CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179567_s0 (95538)

Formula C₁₀H₁₄O₃

MW 182.22

InChIKey JHAZVELQNMEUTR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 1.3241

PSA 49.69

MR 50.6988

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.70665

PM7_Total_Energy_ev -2303.18323

PM7_Electronic_Energy_ev -12824.42469

PM7_Dipole_Debye 0.96184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev 0.223

PM7_COSMO_Area_square_ang 221.27

PM7_COSMO_Volue_cubic_ang 232.55

PM7_Electron_Affinity_ev -0.223

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 9.001

PM7_Global_Hardness_ev 4.5005

PM7_Global_Softness_ev 0.22219753360737696

PM7_Chemical_Potential_ev -4.2775

PM7_Electronigativity_ev 4.2775

PM7_Back_Donation_Energy_ev -1.125125

PM7_Electrophilicity_ev 2.0327748305743807

OPENEYE_Name 2-[(2~{R})-2-hydroxypropyl]-5-methoxy-phenol

SMILES c1cc(cc(c1CC(C)O)O)OC

Canonical_SMILES COc1ccc(c(c1)O)C[C@H](O)C

InChI 1/C10H14O3/c1-7(11)5-8-3-4-9(13-2)6-10(8)12/h3-4,6-7,11-12H,5H2,1-2H3

InChI_3D 1S/C10H14O3/c1-7(11)5-8-3-4-9(13-2)6-10(8)12/h3-4,6-7,11-12H,5H2,1-2H3/t7-/m1/s1

AuxInfo 1/0/N:7,8,1,2,9,3,10,4,5,6,12,11,13/rA:27cCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s4;s7s9;s6;s10;s5s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.47,2.995,0;1.7313,-1.0038,0;-1.735,2.0001,0;-2.6025,2.4976,0;0,3.0104,0;-2.1051,3.3651,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-3.9037,3.2437,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.8512,2.0638,0;-.433,3.2604,0;-2.3563,3.7974,0;

Duplicates ChEBI179567_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179567_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179567_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179567_s0.sdf

Formula	C₁₀H₁₄O₃
MW	182.22
InChIKey	JHAZVELQNMEUTR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	1.3241
PSA	49.69
MR	50.6988
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.70665
PM7_Total_Energy_ev	-2303.18323
PM7_Electronic_Energy_ev	-12824.42469
PM7_Dipole_Debye	0.96184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	0.223
PM7_COSMO_Area_square_ang	221.27
PM7_COSMO_Volue_cubic_ang	232.55
PM7_Electron_Affinity_ev	-0.223
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	9.001
PM7_Global_Hardness_ev	4.5005
PM7_Global_Softness_ev	0.22219753360737696
PM7_Chemical_Potential_ev	-4.2775
PM7_Electronigativity_ev	4.2775
PM7_Back_Donation_Energy_ev	-1.125125
PM7_Electrophilicity_ev	2.0327748305743807
OPENEYE_Name	2-[(2~{R})-2-hydroxypropyl]-5-methoxy-phenol
SMILES	c1cc(cc(c1CC(C)O)O)OC
Canonical_SMILES	COc1ccc(c(c1)O)C[C@H](O)C
InChI	1/C10H14O3/c1-7(11)5-8-3-4-9(13-2)6-10(8)12/h3-4,6-7,11-12H,5H2,1-2H3
InChI_3D	1S/C10H14O3/c1-7(11)5-8-3-4-9(13-2)6-10(8)12/h3-4,6-7,11-12H,5H2,1-2H3/t7-/m1/s1
AuxInfo	1/0/N:7,8,1,2,9,3,10,4,5,6,12,11,13/rA:27cCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s4;s7s9;s6;s10;s5s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.47,2.995,0;1.7313,-1.0038,0;-1.735,2.0001,0;-2.6025,2.4976,0;0,3.0104,0;-2.1051,3.3651,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-3.9037,3.2437,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.8512,2.0638,0;-.433,3.2604,0;-2.3563,3.7974,0;
Duplicates	ChEBI179567_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179567_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179567_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179567_s0.sdf