CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195142_p0 (2537822)

Formula C₁₃H₁₃NO

MW 199.25

InChIKey WXCFCNCGPYJALB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.6379

PSA 35.25

MR 60.6314

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.88611

PM7_Total_Energy_ev -2252.84104

PM7_Electronic_Energy_ev -13890.18951

PM7_Dipole_Debye 3.11553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -0.202

PM7_COSMO_Area_square_ang 237.13

PM7_COSMO_Volue_cubic_ang 253.38

PM7_Electron_Affinity_ev 0.202

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 8.988

PM7_Global_Hardness_ev 4.494

PM7_Global_Softness_ev 0.22251891410769917

PM7_Chemical_Potential_ev -4.696

PM7_Electronigativity_ev 4.696

PM7_Back_Donation_Energy_ev -1.1235

PM7_Electrophilicity_ev 2.4535398308856253

OPENEYE_Name (2-phenoxyphenyl)methanamine

SMILES c1ccc(cc1)Oc2ccccc2CN

Canonical_SMILES NCc1ccccc1Oc1ccccc1

InChI 1/C13H13NO/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-9H,10,14H2

InChI_3D 1S/C13H13NO/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-9H,10,14H2

AuxInfo 1/0/N:1,3,4,2,5,6,7,8,9,13,10,11,12,14,15/E:(2,3)(7,8)/rA:28nCCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-1.7425,5.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;-.872,5.2655,0;0,2.0104,0;-.866,4.2604,0;-.0074,5.7681,0;.8571,6.2706,0;0,3.7604,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.7432,6.2681,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;-.2587,6.2004,0;.2439,5.3358,0;.8557,6.7706,0;1.2909,6.0219,0;

Duplicates CHEMBL5195142_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195142_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195142_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195142_p0.sdf

Formula	C₁₃H₁₃NO
MW	199.25
InChIKey	WXCFCNCGPYJALB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.6379
PSA	35.25
MR	60.6314
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.88611
PM7_Total_Energy_ev	-2252.84104
PM7_Electronic_Energy_ev	-13890.18951
PM7_Dipole_Debye	3.11553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-0.202
PM7_COSMO_Area_square_ang	237.13
PM7_COSMO_Volue_cubic_ang	253.38
PM7_Electron_Affinity_ev	0.202
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	8.988
PM7_Global_Hardness_ev	4.494
PM7_Global_Softness_ev	0.22251891410769917
PM7_Chemical_Potential_ev	-4.696
PM7_Electronigativity_ev	4.696
PM7_Back_Donation_Energy_ev	-1.1235
PM7_Electrophilicity_ev	2.4535398308856253
OPENEYE_Name	(2-phenoxyphenyl)methanamine
SMILES	c1ccc(cc1)Oc2ccccc2CN
Canonical_SMILES	NCc1ccccc1Oc1ccccc1
InChI	1/C13H13NO/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-9H,10,14H2
InChI_3D	1S/C13H13NO/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-9H,10,14H2
AuxInfo	1/0/N:1,3,4,2,5,6,7,8,9,13,10,11,12,14,15/E:(2,3)(7,8)/rA:28nCCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-1.7425,5.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;-.872,5.2655,0;0,2.0104,0;-.866,4.2604,0;-.0074,5.7681,0;.8571,6.2706,0;0,3.7604,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.7432,6.2681,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;-.2587,6.2004,0;.2439,5.3358,0;.8557,6.7706,0;1.2909,6.0219,0;
Duplicates	CHEMBL5195142_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195142_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195142_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195142_p0.sdf