CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108967_p0 (9598)

Formula C₁₂H₁₅NO

MW 189.26

InChIKey GIGCUVKCMPXMAZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.049

PSA 23.47

MR 62.481

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.20879

PM7_Total_Energy_ev -2157.32503

PM7_Electronic_Energy_ev -12998.64181

PM7_Dipole_Debye 1.6095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev 0.019

PM7_COSMO_Area_square_ang 231.07

PM7_COSMO_Volue_cubic_ang 243.67

PM7_Electron_Affinity_ev -0.019

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 8.656

PM7_Global_Hardness_ev 4.328

PM7_Global_Softness_ev 0.23105360443622922

PM7_Chemical_Potential_ev -4.309

PM7_Electronigativity_ev 4.309

PM7_Back_Donation_Energy_ev -1.082

PM7_Electrophilicity_ev 2.1450417051756006

OPENEYE_Name 4-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-4-yl]phenol

SMILES c1cc(ccc1C2=CCN(CC2)C)O

Canonical_SMILES CN1CCC(=CC1)c1ccc(cc1)O

InChI 1/C12H15NO/c1-13-8-6-11(7-9-13)10-2-4-12(14)5-3-10/h2-6,14H,7-9H2,1H3

InChI_3D 1S/C12H15NO/c1-13-8-6-11(7-9-13)10-2-4-12(14)5-3-10/h2-6,14H,7-9H2,1H3

AuxInfo 1/0/N:12,1,2,3,4,7,10,9,11,5,8,6,13,14/E:(2,3)(4,5)/rA:29cCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;s8;s10;;s9s11s12;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;0,-1,0;0,-3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;0,-4.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.433,-4.2604,0;

Duplicates CHEMBL108967_p0;CHEMBL537234_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108967_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108967_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108967_p0.sdf

Formula	C₁₂H₁₅NO
MW	189.26
InChIKey	GIGCUVKCMPXMAZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.049
PSA	23.47
MR	62.481
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.20879
PM7_Total_Energy_ev	-2157.32503
PM7_Electronic_Energy_ev	-12998.64181
PM7_Dipole_Debye	1.6095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	0.019
PM7_COSMO_Area_square_ang	231.07
PM7_COSMO_Volue_cubic_ang	243.67
PM7_Electron_Affinity_ev	-0.019
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	8.656
PM7_Global_Hardness_ev	4.328
PM7_Global_Softness_ev	0.23105360443622922
PM7_Chemical_Potential_ev	-4.309
PM7_Electronigativity_ev	4.309
PM7_Back_Donation_Energy_ev	-1.082
PM7_Electrophilicity_ev	2.1450417051756006
OPENEYE_Name	4-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-4-yl]phenol
SMILES	c1cc(ccc1C2=CCN(CC2)C)O
Canonical_SMILES	CN1CCC(=CC1)c1ccc(cc1)O
InChI	1/C12H15NO/c1-13-8-6-11(7-9-13)10-2-4-12(14)5-3-10/h2-6,14H,7-9H2,1H3
InChI_3D	1S/C12H15NO/c1-13-8-6-11(7-9-13)10-2-4-12(14)5-3-10/h2-6,14H,7-9H2,1H3
AuxInfo	1/0/N:12,1,2,3,4,7,10,9,11,5,8,6,13,14/E:(2,3)(4,5)/rA:29cCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;s8;s10;;s9s11s12;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;0,-1,0;0,-3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;0,-4.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.433,-4.2604,0;
Duplicates	CHEMBL108967_p0;CHEMBL537234_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108967_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108967_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108967_p0.sdf