CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19280 (7100)

Formula C₁₄H₁₄O₂

MW 214.26

InChIKey UIMJANTUJQGSEX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.3382

PSA 40.46

MR 64.1336

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.20228

PM7_Total_Energy_ev -2498.50613

PM7_Electronic_Energy_ev -15866.54965

PM7_Dipole_Debye 3.16808

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 243.02

PM7_COSMO_Volue_cubic_ang 271.34

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 9.334

PM7_Global_Hardness_ev 4.667

PM7_Global_Softness_ev 0.2142704092564817

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -1.16675

PM7_Electrophilicity_ev 2.4294668952217697

OPENEYE_Name [2-[2-(hydroxymethyl)phenyl]phenyl]methanol

SMILES c1ccc(c(c1)c2ccccc2CO)CO

Canonical_SMILES OCc1ccccc1c1ccccc1CO

InChI 1/C14H14O2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-8,15-16H,9-10H2

InChI_3D 1S/C14H14O2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-8,15-16H,9-10H2

AuxInfo 1/0/N:3,4,1,2,7,8,5,6,13,14,11,12,9,10,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:30nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;/rC:;3.2531,3.8759,0;-.8675,.4975,0;4.1206,3.3784,0;.8675,.4975,0;2.3856,3.3784,0;-.8675,1.5027,0;4.1206,2.3732,0;.8675,1.5027,0;2.3856,2.3732,0;0,2.0104,0;3.2531,1.8655,0;0,3.0104,0;3.2531,.8655,0;0,4.0104,0;3.2531,-.1345,0;0,-.5,0;3.2531,4.3759,0;-1.3001,.2469,0;4.5533,3.6291,0;1.3001,.2469,0;1.953,3.6291,0;-1.3012,1.7514,0;4.5544,2.1245,0;-.5,3.0104,0;.5,3.0104,0;3.7531,.8655,0;2.7531,.8655,0;-.433,4.2604,0;3.6861,-.3845,0;

Duplicates ChEBI19280

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19280.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19280.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19280.sdf

Formula	C₁₄H₁₄O₂
MW	214.26
InChIKey	UIMJANTUJQGSEX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.3382
PSA	40.46
MR	64.1336
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.20228
PM7_Total_Energy_ev	-2498.50613
PM7_Electronic_Energy_ev	-15866.54965
PM7_Dipole_Debye	3.16808
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	243.02
PM7_COSMO_Volue_cubic_ang	271.34
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	9.334
PM7_Global_Hardness_ev	4.667
PM7_Global_Softness_ev	0.2142704092564817
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-1.16675
PM7_Electrophilicity_ev	2.4294668952217697
OPENEYE_Name	[2-[2-(hydroxymethyl)phenyl]phenyl]methanol
SMILES	c1ccc(c(c1)c2ccccc2CO)CO
Canonical_SMILES	OCc1ccccc1c1ccccc1CO
InChI	1/C14H14O2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-8,15-16H,9-10H2
InChI_3D	1S/C14H14O2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-8,15-16H,9-10H2
AuxInfo	1/0/N:3,4,1,2,7,8,5,6,13,14,11,12,9,10,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:30nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;/rC:;3.2531,3.8759,0;-.8675,.4975,0;4.1206,3.3784,0;.8675,.4975,0;2.3856,3.3784,0;-.8675,1.5027,0;4.1206,2.3732,0;.8675,1.5027,0;2.3856,2.3732,0;0,2.0104,0;3.2531,1.8655,0;0,3.0104,0;3.2531,.8655,0;0,4.0104,0;3.2531,-.1345,0;0,-.5,0;3.2531,4.3759,0;-1.3001,.2469,0;4.5533,3.6291,0;1.3001,.2469,0;1.953,3.6291,0;-1.3012,1.7514,0;4.5544,2.1245,0;-.5,3.0104,0;.5,3.0104,0;3.7531,.8655,0;2.7531,.8655,0;-.433,4.2604,0;3.6861,-.3845,0;
Duplicates	ChEBI19280
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19280.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19280.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19280.sdf