CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112270_s0_p7 (13436)

Formula C₂₀H₂₆N₃O₄

MW 372.44

InChIKey SFQIAYQAAHHNIZ-XJFKYWQJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 2.2727

PSA 100.46

MR 110.73

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.45389

PM7_Total_Energy_ev -4540.51626

PM7_Electronic_Energy_ev -36471.51382

PM7_Dipole_Debye 6.25863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.81

PM7_LUMO_Energy_ev -3.523

PM7_COSMO_Area_square_ang 394.41

PM7_COSMO_Volue_cubic_ang 449.04

PM7_Electron_Affinity_ev 3.523

PM7_Ionization_Energy_ev 10.81

PM7_Energy_Gap_ev 7.287

PM7_Global_Hardness_ev 3.6435

PM7_Global_Softness_ev 0.2744613695622341

PM7_Chemical_Potential_ev -7.1665

PM7_Electronigativity_ev 7.1665

PM7_Back_Donation_Energy_ev -0.910875

PM7_Electrophilicity_ev 7.047992623850693

OPENEYE_Name 2-hydroxy-5-[(1~{S})-1-hydroxy-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]benzamide

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CC(c3ccc(c(c3)C(=O)N)O)O)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)C[C@H](c1ccc(c(c1)C(=O)N)O)O

InChI 1/C20H25N3O4/c1-27-19-5-3-2-4-16(19)23-10-8-22(9-11-23)13-18(25)14-6-7-17(24)15(12-14)20(21)26/h2-7,12,18,24-25H,8-11,13H2,1H3,(H2,21,26)/p+1/fC20H26N3O4/h22H,21H2/q+1

InChI_3D 1S/C20H25N3O4/c1-27-19-5-3-2-4-16(19)23-10-8-22(9-11-23)13-18(25)14-6-7-17(24)15(12-14)20(21)26/h2-7,12,18,24-25H,8-11,13H2,1H3,(H2,21,26)/p+1/t18-/m1/s1

AuxInfo 1/1/N:18,1,2,4,5,3,6,16,17,14,15,7,19,9,8,10,11,20,12,13,23,22,21,25,26,24,27/E:(8,9)(10,11)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s7;s3d7;d4;s6d8;d5s10;s8;;;s14;s15;;;s9s19;s10s14s15;s16s17s19;s13;d13;s11;s20;s12s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s23;s23;s25;s26;s22;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-2.5326,4.2022,0;1.7394,-1.9976,0;.0043,-3.0027,0;-3.1802,4.971,0;-1.2056,5.32,0;-1.8532,6.0888,0;-1.5486,4.3806,0;.8674,-1.4976,0;-2.8438,5.9182,0;-.0046,-1.9976,0;-1.5103,7.0281,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-2.1523,7.7948,0;-.5253,7.2008,0;-3.4881,6.683,0;-.1395,4.2601,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;-2.702,3.7318,0;2.172,-1.747,0;-.4272,-3.2553,0;-3.6722,4.8818,0;-.7133,5.4071,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-2.6448,7.7085,0;-1.9808,8.2645,0;-3.9803,6.5952,0;.3307,4.09,0;1.1895,1.895,0;

Duplicates CHEMBL112270_s0_p7;CHEMBL1203140_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112270_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112270_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112270_s0_p7.sdf

Formula	C₂₀H₂₆N₃O₄
MW	372.44
InChIKey	SFQIAYQAAHHNIZ-XJFKYWQJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	2.2727
PSA	100.46
MR	110.73
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.45389
PM7_Total_Energy_ev	-4540.51626
PM7_Electronic_Energy_ev	-36471.51382
PM7_Dipole_Debye	6.25863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.81
PM7_LUMO_Energy_ev	-3.523
PM7_COSMO_Area_square_ang	394.41
PM7_COSMO_Volue_cubic_ang	449.04
PM7_Electron_Affinity_ev	3.523
PM7_Ionization_Energy_ev	10.81
PM7_Energy_Gap_ev	7.287
PM7_Global_Hardness_ev	3.6435
PM7_Global_Softness_ev	0.2744613695622341
PM7_Chemical_Potential_ev	-7.1665
PM7_Electronigativity_ev	7.1665
PM7_Back_Donation_Energy_ev	-0.910875
PM7_Electrophilicity_ev	7.047992623850693
OPENEYE_Name	2-hydroxy-5-[(1~{S})-1-hydroxy-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]benzamide
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CC(c3ccc(c(c3)C(=O)N)O)O)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)C[C@H](c1ccc(c(c1)C(=O)N)O)O
InChI	1/C20H25N3O4/c1-27-19-5-3-2-4-16(19)23-10-8-22(9-11-23)13-18(25)14-6-7-17(24)15(12-14)20(21)26/h2-7,12,18,24-25H,8-11,13H2,1H3,(H2,21,26)/p+1/fC20H26N3O4/h22H,21H2/q+1
InChI_3D	1S/C20H25N3O4/c1-27-19-5-3-2-4-16(19)23-10-8-22(9-11-23)13-18(25)14-6-7-17(24)15(12-14)20(21)26/h2-7,12,18,24-25H,8-11,13H2,1H3,(H2,21,26)/p+1/t18-/m1/s1
AuxInfo	1/1/N:18,1,2,4,5,3,6,16,17,14,15,7,19,9,8,10,11,20,12,13,23,22,21,25,26,24,27/E:(8,9)(10,11)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s7;s3d7;d4;s6d8;d5s10;s8;;;s14;s15;;;s9s19;s10s14s15;s16s17s19;s13;d13;s11;s20;s12s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s23;s23;s25;s26;s22;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-2.5326,4.2022,0;1.7394,-1.9976,0;.0043,-3.0027,0;-3.1802,4.971,0;-1.2056,5.32,0;-1.8532,6.0888,0;-1.5486,4.3806,0;.8674,-1.4976,0;-2.8438,5.9182,0;-.0046,-1.9976,0;-1.5103,7.0281,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-2.1523,7.7948,0;-.5253,7.2008,0;-3.4881,6.683,0;-.1395,4.2601,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;-2.702,3.7318,0;2.172,-1.747,0;-.4272,-3.2553,0;-3.6722,4.8818,0;-.7133,5.4071,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-2.6448,7.7085,0;-1.9808,8.2645,0;-3.9803,6.5952,0;.3307,4.09,0;1.1895,1.895,0;
Duplicates	CHEMBL112270_s0_p7;CHEMBL1203140_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112270_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112270_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112270_s0_p7.sdf