CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102212_p0 (2373)

Formula C₂₀H₂₄N₂O₃

MW 340.42

InChIKey VXTUNPXGSMVJCC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.1479

PSA 64.01

MR 104.658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.1447

PM7_Total_Energy_ev -4038.24853

PM7_Electronic_Energy_ev -31586.40787

PM7_Dipole_Debye 4.48552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 365.96

PM7_COSMO_Volue_cubic_ang 423.61

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -4.441

PM7_Electronigativity_ev 4.441

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 2.3710604712671315

OPENEYE_Name [4-[(1~{S},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]piperazin-1-yl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)N2CCN(CC2)C(C)C(c3ccc(cc3)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]([C@@H](N1CCN(CC1)C(=O)c1ccccc1)C)O

InChI 1/C20H24N2O3/c1-15(19(24)16-7-9-18(23)10-8-16)21-11-13-22(14-12-21)20(25)17-5-3-2-4-6-17/h2-10,15,19,23-24H,11-14H2,1H3

InChI_3D 1S/C20H24N2O3/c1-15(19(24)16-7-9-18(23)10-8-16)21-11-13-22(14-12-21)20(25)17-5-3-2-4-6-17/h2-10,15,19,23-24H,11-14H2,1H3/t15-,19+/m0/s1

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,9,16,17,14,15,20,11,10,12,19,13,22,21,24,25,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:49cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;;s14;s15;;s11;s18s19;s13s14s15;s16s17s20;d13;s12;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s20;s24;s25;/rC:-2.3892,-3.3778,0;-2.3921,-2.3778,0;-1.5246,-3.8803,0;-1.5216,-1.8752,0;-.6541,-3.3777,0;-1.6301,2.3951,0;-1.6301,4.1301,0;-2.6353,2.3951,0;-2.6353,4.1301,0;-.6481,-2.3726,0;-1.1326,3.2626,0;-3.143,3.2626,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.8674,3.2626,0;-.1326,3.2626,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-4.143,3.2626,0;-.1326,4.2626,0;-2.8222,-3.6278,0;-2.8255,-2.1284,0;-1.5253,-4.3803,0;-1.5231,-1.3752,0;-.2218,-3.629,0;-1.3795,1.9625,0;-1.3795,4.5628,0;-2.884,1.9614,0;-2.884,4.5638,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.8674,2.7626,0;1.8674,3.7626,0;2.3674,3.2626,0;-.1326,2.7626,0;.8674,3.7626,0;-4.393,2.8296,0;.3004,4.5126,0;

Duplicates CHEMBL102212_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102212_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102212_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102212_p0.sdf

Formula	C₂₀H₂₄N₂O₃
MW	340.42
InChIKey	VXTUNPXGSMVJCC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.1479
PSA	64.01
MR	104.658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.1447
PM7_Total_Energy_ev	-4038.24853
PM7_Electronic_Energy_ev	-31586.40787
PM7_Dipole_Debye	4.48552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	365.96
PM7_COSMO_Volue_cubic_ang	423.61
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-4.441
PM7_Electronigativity_ev	4.441
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	2.3710604712671315
OPENEYE_Name	[4-[(1~{S},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]piperazin-1-yl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)N2CCN(CC2)C(C)C(c3ccc(cc3)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]([C@@H](N1CCN(CC1)C(=O)c1ccccc1)C)O
InChI	1/C20H24N2O3/c1-15(19(24)16-7-9-18(23)10-8-16)21-11-13-22(14-12-21)20(25)17-5-3-2-4-6-17/h2-10,15,19,23-24H,11-14H2,1H3
InChI_3D	1S/C20H24N2O3/c1-15(19(24)16-7-9-18(23)10-8-16)21-11-13-22(14-12-21)20(25)17-5-3-2-4-6-17/h2-10,15,19,23-24H,11-14H2,1H3/t15-,19+/m0/s1
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,9,16,17,14,15,20,11,10,12,19,13,22,21,24,25,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:49cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;;s14;s15;;s11;s18s19;s13s14s15;s16s17s20;d13;s12;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s20;s24;s25;/rC:-2.3892,-3.3778,0;-2.3921,-2.3778,0;-1.5246,-3.8803,0;-1.5216,-1.8752,0;-.6541,-3.3777,0;-1.6301,2.3951,0;-1.6301,4.1301,0;-2.6353,2.3951,0;-2.6353,4.1301,0;-.6481,-2.3726,0;-1.1326,3.2626,0;-3.143,3.2626,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.8674,3.2626,0;-.1326,3.2626,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-4.143,3.2626,0;-.1326,4.2626,0;-2.8222,-3.6278,0;-2.8255,-2.1284,0;-1.5253,-4.3803,0;-1.5231,-1.3752,0;-.2218,-3.629,0;-1.3795,1.9625,0;-1.3795,4.5628,0;-2.884,1.9614,0;-2.884,4.5638,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.8674,2.7626,0;1.8674,3.7626,0;2.3674,3.2626,0;-.1326,2.7626,0;.8674,3.7626,0;-4.393,2.8296,0;.3004,4.5126,0;
Duplicates	CHEMBL102212_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102212_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102212_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102212_p0.sdf