CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190154 (2532325)

Formula C₁₆H₁₅NO₂

MW 253.3

InChIKey PQFBDSHKSYOQLV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.2358

PSA 42.09

MR 74.7502

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.90582

PM7_Total_Energy_ev -2943.35454

PM7_Electronic_Energy_ev -19467.67641

PM7_Dipole_Debye 3.41472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 282.38

PM7_COSMO_Volue_cubic_ang 302.57

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 2.864906987635819

OPENEYE_Name (2~{E})-7-methoxy-2-(1~{H}-pyrrol-2-ylmethylene)tetralin-1-one

SMILES c1cc([nH]c1)C=C2C(=O)c3cc(ccc3CC2)OC

Canonical_SMILES COc1ccc2c(c1)C(=O)/C(=C/c1ccc[nH]1)/CC2

InChI 1/C16H15NO2/c1-19-14-7-6-11-4-5-12(16(18)15(11)10-14)9-13-3-2-8-17-13/h2-3,6-10,17H,4-5H2,1H3

InChI_3D 1S/C16H15NO2/c1-19-14-7-6-11-4-5-12(16(18)15(11)10-14)9-13-3-2-8-17-13/h2-3,6-10,17H,4-5H2,1H3/b12-9+

AuxInfo 1/0/N:16,1,4,14,15,2,3,6,13,5,8,12,10,9,7,11,17,18,19/rA:34nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;s7;s11;s10w12;s8;s12s14;;s6s10;d11;s9s16;s1;s2;s3;s4;s5;s6;s13;s14;s14;s15;s15;s16;s16;s16;s17;/rC:;3.0998,5.185,0;4.0584,5.4887,0;1.0015,0,0;4.5924,3.8369,0;-.3065,.9518,0;3.6404,3.5255,0;2.8949,4.2005,0;4.8047,4.8146,0;1.3133,.9518,0;3.4297,2.5479,0;2.4741,2.2373,0;2.2648,1.2595,0;1.9388,3.8979,0;1.7286,2.9124,0;6.4979,4.4495,0;.5008,1.5426,0;4.172,1.8777,0;5.7567,5.1208,0;-.2944,-.4041,0;2.7287,5.5201,0;4.1645,5.9773,0;1.2949,-.4049,0;4.9636,3.5019,0;-.7821,1.1061,0;2.6359,.9244,0;1.8719,4.3934,0;1.4392,3.9169,0;1.2653,3.1004,0;1.4627,2.4889,0;6.1622,4.0789,0;6.8335,4.8201,0;6.8684,4.1139,0;.5,2.0426,0;

Duplicates CHEMBL5190154

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190154.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190154.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190154.sdf

Formula	C₁₆H₁₅NO₂
MW	253.3
InChIKey	PQFBDSHKSYOQLV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.2358
PSA	42.09
MR	74.7502
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.90582
PM7_Total_Energy_ev	-2943.35454
PM7_Electronic_Energy_ev	-19467.67641
PM7_Dipole_Debye	3.41472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	282.38
PM7_COSMO_Volue_cubic_ang	302.57
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	2.864906987635819
OPENEYE_Name	(2~{E})-7-methoxy-2-(1~{H}-pyrrol-2-ylmethylene)tetralin-1-one
SMILES	c1cc([nH]c1)C=C2C(=O)c3cc(ccc3CC2)OC
Canonical_SMILES	COc1ccc2c(c1)C(=O)/C(=C/c1ccc[nH]1)/CC2
InChI	1/C16H15NO2/c1-19-14-7-6-11-4-5-12(16(18)15(11)10-14)9-13-3-2-8-17-13/h2-3,6-10,17H,4-5H2,1H3
InChI_3D	1S/C16H15NO2/c1-19-14-7-6-11-4-5-12(16(18)15(11)10-14)9-13-3-2-8-17-13/h2-3,6-10,17H,4-5H2,1H3/b12-9+
AuxInfo	1/0/N:16,1,4,14,15,2,3,6,13,5,8,12,10,9,7,11,17,18,19/rA:34nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;s7;s11;s10w12;s8;s12s14;;s6s10;d11;s9s16;s1;s2;s3;s4;s5;s6;s13;s14;s14;s15;s15;s16;s16;s16;s17;/rC:;3.0998,5.185,0;4.0584,5.4887,0;1.0015,0,0;4.5924,3.8369,0;-.3065,.9518,0;3.6404,3.5255,0;2.8949,4.2005,0;4.8047,4.8146,0;1.3133,.9518,0;3.4297,2.5479,0;2.4741,2.2373,0;2.2648,1.2595,0;1.9388,3.8979,0;1.7286,2.9124,0;6.4979,4.4495,0;.5008,1.5426,0;4.172,1.8777,0;5.7567,5.1208,0;-.2944,-.4041,0;2.7287,5.5201,0;4.1645,5.9773,0;1.2949,-.4049,0;4.9636,3.5019,0;-.7821,1.1061,0;2.6359,.9244,0;1.8719,4.3934,0;1.4392,3.9169,0;1.2653,3.1004,0;1.4627,2.4889,0;6.1622,4.0789,0;6.8335,4.8201,0;6.8684,4.1139,0;.5,2.0426,0;
Duplicates	CHEMBL5190154
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190154.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190154.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190154.sdf