CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34207 (10761)

Formula C₁₃H₁₂O₂

MW 200.24

InChIKey MQCPOLNSJCWPGT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.6886

PSA 40.46

MR 59.941

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.97231

PM7_Total_Energy_ev -2349.06708

PM7_Electronic_Energy_ev -13997.33681

PM7_Dipole_Debye 0.96233

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev 0.103

PM7_COSMO_Area_square_ang 229.61

PM7_COSMO_Volue_cubic_ang 245.81

PM7_Electron_Affinity_ev -0.103

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 9.131

PM7_Global_Hardness_ev 4.5655

PM7_Global_Softness_ev 0.21903405979629834

PM7_Chemical_Potential_ev -4.4625

PM7_Electronigativity_ev 4.4625

PM7_Back_Donation_Energy_ev -1.141375

PM7_Electrophilicity_ev 2.1809118661701894

OPENEYE_Name 2-[(2-hydroxyphenyl)methyl]phenol

SMILES c1ccc(c(c1)Cc2ccccc2O)O

Canonical_SMILES Oc1ccccc1Cc1ccccc1O

InChI 1/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2

InChI_3D 1S/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,15/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/rA:27nCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;/rC:;3.47,4.0003,0;-.8675,.4975,0;4.3375,3.5028,0;.8675,.4975,0;2.6025,3.5028,0;-.8675,1.5027,0;4.3375,2.4976,0;.8675,1.5027,0;2.6025,2.4976,0;0,2.0104,0;3.47,1.9899,0;1.735,2.0001,0;0,3.0104,0;3.47,.9899,0;0,-.5,0;3.47,4.5003,0;-1.3001,.2469,0;4.7701,3.7534,0;1.3001,.2469,0;2.1698,3.7534,0;-1.3012,1.7514,0;4.7712,2.2489,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;3.903,.7399,0;

Duplicates ChEBI34207

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34207.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34207.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34207.sdf

Formula	C₁₃H₁₂O₂
MW	200.24
InChIKey	MQCPOLNSJCWPGT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.6886
PSA	40.46
MR	59.941
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.97231
PM7_Total_Energy_ev	-2349.06708
PM7_Electronic_Energy_ev	-13997.33681
PM7_Dipole_Debye	0.96233
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	0.103
PM7_COSMO_Area_square_ang	229.61
PM7_COSMO_Volue_cubic_ang	245.81
PM7_Electron_Affinity_ev	-0.103
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	9.131
PM7_Global_Hardness_ev	4.5655
PM7_Global_Softness_ev	0.21903405979629834
PM7_Chemical_Potential_ev	-4.4625
PM7_Electronigativity_ev	4.4625
PM7_Back_Donation_Energy_ev	-1.141375
PM7_Electrophilicity_ev	2.1809118661701894
OPENEYE_Name	2-[(2-hydroxyphenyl)methyl]phenol
SMILES	c1ccc(c(c1)Cc2ccccc2O)O
Canonical_SMILES	Oc1ccccc1Cc1ccccc1O
InChI	1/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2
InChI_3D	1S/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,15/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/rA:27nCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;/rC:;3.47,4.0003,0;-.8675,.4975,0;4.3375,3.5028,0;.8675,.4975,0;2.6025,3.5028,0;-.8675,1.5027,0;4.3375,2.4976,0;.8675,1.5027,0;2.6025,2.4976,0;0,2.0104,0;3.47,1.9899,0;1.735,2.0001,0;0,3.0104,0;3.47,.9899,0;0,-.5,0;3.47,4.5003,0;-1.3001,.2469,0;4.7701,3.7534,0;1.3001,.2469,0;2.1698,3.7534,0;-1.3012,1.7514,0;4.7712,2.2489,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;3.903,.7399,0;
Duplicates	ChEBI34207
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34207.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34207.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34207.sdf