CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102212_p7 (2374)

Formula C₂₀H₂₅N₂O₃

MW 341.43

InChIKey VXTUNPXGSMVJCC-HGGDRRIONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.3621

PSA 65.21

MR 105.621

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.16887

PM7_Total_Energy_ev -4045.88029

PM7_Electronic_Energy_ev -32291.45779

PM7_Dipole_Debye 4.56905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.173

PM7_LUMO_Energy_ev -3.665

PM7_COSMO_Area_square_ang 366.25

PM7_COSMO_Volue_cubic_ang 428.32

PM7_Electron_Affinity_ev 3.665

PM7_Ionization_Energy_ev 12.173

PM7_Energy_Gap_ev 8.508

PM7_Global_Hardness_ev 4.254

PM7_Global_Softness_ev 0.23507287259050305

PM7_Chemical_Potential_ev -7.919

PM7_Electronigativity_ev 7.919

PM7_Back_Donation_Energy_ev -1.0635

PM7_Electrophilicity_ev 7.370775858015985

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

SMILES c1ccc(cc1)C(=O)N2CC[NH+](CC2)C(C)C(c3ccc(cc3)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]([C@@H]([NH+]1CCN(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/p+1/fC20H25N2O3/h21H/q+1

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/p+1/t15-,19+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:4.124,-3.3778,0;4.1269,-2.3778,0;3.2594,-3.8803,0;3.2564,-1.8752,0;2.3889,-3.3777,0;-1.2056,5.32,0;-2.5326,4.2022,0;-1.8532,6.0888,0;-3.1802,4.971,0;2.3829,-2.3726,0;-1.5486,4.3806,0;-2.8438,5.9182,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.5047,3.4953,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;-3.4881,6.683,0;-1.6691,2.9716,0;4.557,-3.6278,0;4.5603,-2.1284,0;3.2601,-4.3803,0;3.2578,-1.3752,0;1.9566,-3.629,0;-.7133,5.4071,0;-2.702,3.7318,0;-1.6818,6.5585,0;-3.6722,4.8818,0;-.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;.8269,3.1129,0;.1826,3.8777,0;.8871,3.8174,0;-.5219,3.9379,0;-.6425,2.5289,0;-3.318,7.1532,0;-1.5814,2.4793,0;1.1895,1.895,0;

Duplicates CHEMBL102212_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102212_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102212_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102212_p7.sdf

Formula	C₂₀H₂₅N₂O₃
MW	341.43
InChIKey	VXTUNPXGSMVJCC-HGGDRRIONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.3621
PSA	65.21
MR	105.621
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.16887
PM7_Total_Energy_ev	-4045.88029
PM7_Electronic_Energy_ev	-32291.45779
PM7_Dipole_Debye	4.56905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.173
PM7_LUMO_Energy_ev	-3.665
PM7_COSMO_Area_square_ang	366.25
PM7_COSMO_Volue_cubic_ang	428.32
PM7_Electron_Affinity_ev	3.665
PM7_Ionization_Energy_ev	12.173
PM7_Energy_Gap_ev	8.508
PM7_Global_Hardness_ev	4.254
PM7_Global_Softness_ev	0.23507287259050305
PM7_Chemical_Potential_ev	-7.919
PM7_Electronigativity_ev	7.919
PM7_Back_Donation_Energy_ev	-1.0635
PM7_Electrophilicity_ev	7.370775858015985
OPENEYE_Name	[4-[(1~{S},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]piperazin-4-ium-1-yl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)N2CC[NH+](CC2)C(C)C(c3ccc(cc3)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]([C@@H]([NH+]1CCN(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/p+1/fC20H25N2O3/h21H/q+1
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/p+1/t15-,19+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:4.124,-3.3778,0;4.1269,-2.3778,0;3.2594,-3.8803,0;3.2564,-1.8752,0;2.3889,-3.3777,0;-1.2056,5.32,0;-2.5326,4.2022,0;-1.8532,6.0888,0;-3.1802,4.971,0;2.3829,-2.3726,0;-1.5486,4.3806,0;-2.8438,5.9182,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.5047,3.4953,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;-3.4881,6.683,0;-1.6691,2.9716,0;4.557,-3.6278,0;4.5603,-2.1284,0;3.2601,-4.3803,0;3.2578,-1.3752,0;1.9566,-3.629,0;-.7133,5.4071,0;-2.702,3.7318,0;-1.6818,6.5585,0;-3.6722,4.8818,0;-.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;.8269,3.1129,0;.1826,3.8777,0;.8871,3.8174,0;-.5219,3.9379,0;-.6425,2.5289,0;-3.318,7.1532,0;-1.5814,2.4793,0;1.1895,1.895,0;
Duplicates	CHEMBL102212_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102212_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102212_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102212_p7.sdf