CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180585 (96388)

Formula C₉H₁₀O₃

MW 166.18

InChIKey BVBSGGBDFJUSIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 1.1077

PSA 46.53

MR 44.33

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.06349

PM7_Total_Energy_ev -2126.34096

PM7_Electronic_Energy_ev -10882.80305

PM7_Dipole_Debye 1.4176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -0.086

PM7_COSMO_Area_square_ang 198.54

PM7_COSMO_Volue_cubic_ang 199.6

PM7_Electron_Affinity_ev 0.086

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 9.169

PM7_Global_Hardness_ev 4.5845

PM7_Global_Softness_ev 0.2181262951248773

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -1.146125

PM7_Electrophilicity_ev 2.3790566310393717

OPENEYE_Name methyl 2-(2-hydroxyphenyl)acetate

SMILES c1ccc(c(c1)CC(=O)OC)O

Canonical_SMILES COC(=O)Cc1ccccc1O

InChI 1/C9H10O3/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5,10H,6H2,1H3

InChI_3D 1S/C9H10O3/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5,10H,6H2,1H3

AuxInfo 1/0/N:8,1,2,3,4,9,5,6,7,11,10,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s7;d7;s6;s7s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;3.4729,3.995,0;1.735,2.0001,0;3.467,1.995,0;0,3.0104,0;2.6054,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7217,3.5613,0;3.2242,4.4288,0;3.9067,4.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;

Duplicates ChEBI180585

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180585.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180585.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180585.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	BVBSGGBDFJUSIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	1.1077
PSA	46.53
MR	44.33
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.06349
PM7_Total_Energy_ev	-2126.34096
PM7_Electronic_Energy_ev	-10882.80305
PM7_Dipole_Debye	1.4176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-0.086
PM7_COSMO_Area_square_ang	198.54
PM7_COSMO_Volue_cubic_ang	199.6
PM7_Electron_Affinity_ev	0.086
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	9.169
PM7_Global_Hardness_ev	4.5845
PM7_Global_Softness_ev	0.2181262951248773
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-1.146125
PM7_Electrophilicity_ev	2.3790566310393717
OPENEYE_Name	methyl 2-(2-hydroxyphenyl)acetate
SMILES	c1ccc(c(c1)CC(=O)OC)O
Canonical_SMILES	COC(=O)Cc1ccccc1O
InChI	1/C9H10O3/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5,10H,6H2,1H3
InChI_3D	1S/C9H10O3/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5,10H,6H2,1H3
AuxInfo	1/0/N:8,1,2,3,4,9,5,6,7,11,10,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s7;d7;s6;s7s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;3.4729,3.995,0;1.735,2.0001,0;3.467,1.995,0;0,3.0104,0;2.6054,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7217,3.5613,0;3.2242,4.4288,0;3.9067,4.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;
Duplicates	ChEBI180585
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180585.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180585.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180585.sdf