CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179285 (95298)

Formula C₁₀H₁₂O₃

MW 180.2

InChIKey CMHMMKSPYOOVGI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

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 1.75

logP 1.9574

PSA 46.53

MR 49.3585

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.738

PM7_Total_Energy_ev -2276.5911

PM7_Electronic_Energy_ev -12227.54083

PM7_Dipole_Debye 1.00411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.635

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 219.76

PM7_COSMO_Volue_cubic_ang 220.77

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 9.635

PM7_Energy_Gap_ev 9.16

PM7_Global_Hardness_ev 4.58

PM7_Global_Softness_ev 0.2183406113537118

PM7_Chemical_Potential_ev -5.055

PM7_Electronigativity_ev 5.055

PM7_Back_Donation_Energy_ev -1.145

PM7_Electrophilicity_ev 2.7896315502183406

OPENEYE_Name isopropyl 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)OC(C)C)O

Canonical_SMILES CC(OC(=O)c1ccc(cc1)O)C

InChI 1/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3

InChI_3D 1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,10,5,6,7,12,11,13/E:(1,2)(3,4)(5,6)/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;d7;s6;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.134,-2.5,0;-1.866,-2.5,0;-.866,-2.5,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.134,-3,0;.134,-2,0;.634,-2.5,0;-1.866,-2,0;-1.866,-3,0;-2.366,-2.5,0;-.866,-3,0;-.433,3.2604,0;

Duplicates ChEBI179285

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179285.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179285.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179285.sdf

Formula	C₁₀H₁₂O₃
MW	180.2
InChIKey	CMHMMKSPYOOVGI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
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	1.75
logP	1.9574
PSA	46.53
MR	49.3585
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.738
PM7_Total_Energy_ev	-2276.5911
PM7_Electronic_Energy_ev	-12227.54083
PM7_Dipole_Debye	1.00411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.635
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	219.76
PM7_COSMO_Volue_cubic_ang	220.77
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	9.635
PM7_Energy_Gap_ev	9.16
PM7_Global_Hardness_ev	4.58
PM7_Global_Softness_ev	0.2183406113537118
PM7_Chemical_Potential_ev	-5.055
PM7_Electronigativity_ev	5.055
PM7_Back_Donation_Energy_ev	-1.145
PM7_Electrophilicity_ev	2.7896315502183406
OPENEYE_Name	isopropyl 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)OC(C)C)O
Canonical_SMILES	CC(OC(=O)c1ccc(cc1)O)C
InChI	1/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3
InChI_3D	1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,10,5,6,7,12,11,13/E:(1,2)(3,4)(5,6)/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;d7;s6;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.134,-2.5,0;-1.866,-2.5,0;-.866,-2.5,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.134,-3,0;.134,-2,0;.634,-2.5,0;-1.866,-2,0;-1.866,-3,0;-2.366,-2.5,0;-.866,-3,0;-.433,3.2604,0;
Duplicates	ChEBI179285
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179285.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179285.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179285.sdf