CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196134 (2538887)

Formula C₁₆H₁₃NO₂

MW 251.28

InChIKey APLYUVRHDFZRPO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.9997

PSA 50.19

MR 73.7255

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.82808

PM7_Total_Energy_ev -2916.91198

PM7_Electronic_Energy_ev -18891.75904

PM7_Dipole_Debye 4.43382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 273.3

PM7_COSMO_Volue_cubic_ang 298.72

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 8.739

PM7_Global_Hardness_ev 4.3695

PM7_Global_Softness_ev 0.22885913720105275

PM7_Chemical_Potential_ev -5.1825

PM7_Electronigativity_ev 5.1825

PM7_Back_Donation_Energy_ev -1.092375

PM7_Electrophilicity_ev 3.0733843975283213

OPENEYE_Name (2~{E})-6-hydroxy-2-(3-pyridylmethylene)tetralin-1-one

SMILES c1cc(cnc1)C=C2C(=O)c3ccc(cc3CC2)O

Canonical_SMILES Oc1ccc2c(c1)CC/C(=Cc1cccnc1)/C2=O

InChI 1/C16H13NO2/c18-14-5-6-15-12(9-14)3-4-13(16(15)19)8-11-2-1-7-17-10-11/h1-2,5-10,18H,3-4H2

InChI_3D 1S/C16H13NO2/c18-14-5-6-15-12(9-14)3-4-13(16(15)19)8-11-2-1-7-17-10-11/h1-2,5-10,18H,3-4H2/b13-8+

AuxInfo 1/0/N:1,3,15,16,4,2,6,14,5,7,9,10,13,11,8,12,17,19,18/rA:32nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2;s3d7;s5d8;s4d5;s8;s12;s9w13;s10;s13s15;d6s7;d12;s11;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s19;/rC:-.8675,.4975,0;5.8546,-.385,0;;6.7233,.1114,0;5.8578,1.6263,0;-.8675,1.5027,0;.8675,1.5027,0;4.9862,.1141,0;.8675,.4975,0;4.9891,1.1198,0;6.7249,1.1171,0;4.1187,-.3834,0;3.2485,.119,0;2.3818,-.3797,0;4.1245,1.6279,0;3.2514,1.1247,0;0,2.0104,0;4.1173,-1.3834,0;7.5931,1.6132,0;-1.3001,.2469,0;5.854,-.885,0;0,-.5,0;7.1556,-.1399,0;5.8586,2.1263,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.381,-.8797,0;4.4479,2.0092,0;3.8043,2.0119,0;3.0811,1.5948,0;2.7588,1.039,0;8.025,1.3613,0;

Duplicates CHEMBL5196134

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196134.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196134.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196134.sdf

Formula	C₁₆H₁₃NO₂
MW	251.28
InChIKey	APLYUVRHDFZRPO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.9997
PSA	50.19
MR	73.7255
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.82808
PM7_Total_Energy_ev	-2916.91198
PM7_Electronic_Energy_ev	-18891.75904
PM7_Dipole_Debye	4.43382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	273.3
PM7_COSMO_Volue_cubic_ang	298.72
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	8.739
PM7_Global_Hardness_ev	4.3695
PM7_Global_Softness_ev	0.22885913720105275
PM7_Chemical_Potential_ev	-5.1825
PM7_Electronigativity_ev	5.1825
PM7_Back_Donation_Energy_ev	-1.092375
PM7_Electrophilicity_ev	3.0733843975283213
OPENEYE_Name	(2~{E})-6-hydroxy-2-(3-pyridylmethylene)tetralin-1-one
SMILES	c1cc(cnc1)C=C2C(=O)c3ccc(cc3CC2)O
Canonical_SMILES	Oc1ccc2c(c1)CC/C(=Cc1cccnc1)/C2=O
InChI	1/C16H13NO2/c18-14-5-6-15-12(9-14)3-4-13(16(15)19)8-11-2-1-7-17-10-11/h1-2,5-10,18H,3-4H2
InChI_3D	1S/C16H13NO2/c18-14-5-6-15-12(9-14)3-4-13(16(15)19)8-11-2-1-7-17-10-11/h1-2,5-10,18H,3-4H2/b13-8+
AuxInfo	1/0/N:1,3,15,16,4,2,6,14,5,7,9,10,13,11,8,12,17,19,18/rA:32nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2;s3d7;s5d8;s4d5;s8;s12;s9w13;s10;s13s15;d6s7;d12;s11;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s19;/rC:-.8675,.4975,0;5.8546,-.385,0;;6.7233,.1114,0;5.8578,1.6263,0;-.8675,1.5027,0;.8675,1.5027,0;4.9862,.1141,0;.8675,.4975,0;4.9891,1.1198,0;6.7249,1.1171,0;4.1187,-.3834,0;3.2485,.119,0;2.3818,-.3797,0;4.1245,1.6279,0;3.2514,1.1247,0;0,2.0104,0;4.1173,-1.3834,0;7.5931,1.6132,0;-1.3001,.2469,0;5.854,-.885,0;0,-.5,0;7.1556,-.1399,0;5.8586,2.1263,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.381,-.8797,0;4.4479,2.0092,0;3.8043,2.0119,0;3.0811,1.5948,0;2.7588,1.039,0;8.025,1.3613,0;
Duplicates	CHEMBL5196134
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196134.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196134.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196134.sdf