CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195049 (108242)

Formula C₁₂H₁₁NO

MW 185.23

InChIKey JTQRRRUVWBLIFL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 2.2409

PSA 33.12

MR 55.8008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.61968

PM7_Total_Energy_ev -2103.25229

PM7_Electronic_Energy_ev -11818.79016

PM7_Dipole_Debye 4.29664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 222.97

PM7_COSMO_Volue_cubic_ang 229.59

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 8.984

PM7_Global_Hardness_ev 4.492

PM7_Global_Softness_ev 0.2226179875333927

PM7_Chemical_Potential_ev -5.043

PM7_Electronigativity_ev 5.043

PM7_Back_Donation_Energy_ev -1.123

PM7_Electrophilicity_ev 2.8307935218165627

OPENEYE_Name [4-(4-pyridyl)phenyl]methanol

SMILES c1cc(ccc1c2ccncc2)CO

Canonical_SMILES OCc1ccc(cc1)c1ccncc1

InChI 1/C12H11NO/c14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12/h1-8,14H,9H2

InChI_3D 1S/C12H11NO/c14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12/h1-8,14H,9H2

AuxInfo 1/0/N:3,4,1,2,5,6,7,8,12,11,9,10,13,14/E:(1,2)(3,4)(5,6)(7,8)/rA:25nCCCCCCCCCCCCNOHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6s9;s3d4;s11;s7d8;s12;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s14;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;0,-3.0104,0;0,-4.0104,0;0,2.0104,0;0,-5.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-4.0104,0;-.5,-4.0104,0;.433,-5.2604,0;

Duplicates ChEBI195049

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195049.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195049.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195049.sdf

Formula	C₁₂H₁₁NO
MW	185.23
InChIKey	JTQRRRUVWBLIFL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	2.2409
PSA	33.12
MR	55.8008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.61968
PM7_Total_Energy_ev	-2103.25229
PM7_Electronic_Energy_ev	-11818.79016
PM7_Dipole_Debye	4.29664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	222.97
PM7_COSMO_Volue_cubic_ang	229.59
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	8.984
PM7_Global_Hardness_ev	4.492
PM7_Global_Softness_ev	0.2226179875333927
PM7_Chemical_Potential_ev	-5.043
PM7_Electronigativity_ev	5.043
PM7_Back_Donation_Energy_ev	-1.123
PM7_Electrophilicity_ev	2.8307935218165627
OPENEYE_Name	[4-(4-pyridyl)phenyl]methanol
SMILES	c1cc(ccc1c2ccncc2)CO
Canonical_SMILES	OCc1ccc(cc1)c1ccncc1
InChI	1/C12H11NO/c14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12/h1-8,14H,9H2
InChI_3D	1S/C12H11NO/c14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12/h1-8,14H,9H2
AuxInfo	1/0/N:3,4,1,2,5,6,7,8,12,11,9,10,13,14/E:(1,2)(3,4)(5,6)(7,8)/rA:25nCCCCCCCCCCCCNOHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6s9;s3d4;s11;s7d8;s12;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s14;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;0,-3.0104,0;0,-4.0104,0;0,2.0104,0;0,-5.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-4.0104,0;-.5,-4.0104,0;.433,-5.2604,0;
Duplicates	ChEBI195049
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195049.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195049.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195049.sdf