CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112270_s0_p0 (13435)

Formula C₂₀H₂₅N₃O₄

MW 371.44

InChIKey SFQIAYQAAHHNIZ-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 2.0585

PSA 99.26

MR 109.768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.00669

PM7_Total_Energy_ev -4532.95604

PM7_Electronic_Energy_ev -36014.37469

PM7_Dipole_Debye 5.94817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.193

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 390.08

PM7_COSMO_Volue_cubic_ang 445.95

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 8.193

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 2.551153321470937

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

SMILES c1ccc(c(c1)N2CCN(CC2)CC(c3ccc(c(c3)C(=O)N)O)O)OC

Canonical_SMILES COc1ccccc1N1CCN(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)/f/h21H2

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)/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:52cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-.0001,5.0101,0;1.7394,-1.9976,0;.0043,-3.0027,0;-.0001,6.0153,0;1.7349,5.0101,0;1.7349,6.0153,0;.8674,4.5126,0;.8674,-1.4976,0;.8674,6.523,0;-.0046,-1.9976,0;2.6024,6.5127,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;3.4669,6.0102,0;2.6053,7.5127,0;.8674,7.523,0;1.8674,3.5126,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;-.4327,4.7595,0;2.172,-1.747,0;-.4272,-3.2553,0;-.4338,6.264,0;2.1676,4.7595,0;-.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;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;3.4655,5.5102,0;3.9007,6.2589,0;.4344,7.773,0;2.1174,3.0796,0;

Duplicates CHEMBL112270_s0_p0;CHEMBL1203140_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112270_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112270_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112270_s0_p0.sdf

Formula	C₂₀H₂₅N₃O₄
MW	371.44
InChIKey	SFQIAYQAAHHNIZ-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	2.0585
PSA	99.26
MR	109.768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.00669
PM7_Total_Energy_ev	-4532.95604
PM7_Electronic_Energy_ev	-36014.37469
PM7_Dipole_Debye	5.94817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.193
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	390.08
PM7_COSMO_Volue_cubic_ang	445.95
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	8.193
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	2.551153321470937
OPENEYE_Name	2-hydroxy-5-[(1~{S})-1-hydroxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
SMILES	c1ccc(c(c1)N2CCN(CC2)CC(c3ccc(c(c3)C(=O)N)O)O)OC
Canonical_SMILES	COc1ccccc1N1CCN(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)/f/h21H2
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)/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:52cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-.0001,5.0101,0;1.7394,-1.9976,0;.0043,-3.0027,0;-.0001,6.0153,0;1.7349,5.0101,0;1.7349,6.0153,0;.8674,4.5126,0;.8674,-1.4976,0;.8674,6.523,0;-.0046,-1.9976,0;2.6024,6.5127,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;3.4669,6.0102,0;2.6053,7.5127,0;.8674,7.523,0;1.8674,3.5126,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;-.4327,4.7595,0;2.172,-1.747,0;-.4272,-3.2553,0;-.4338,6.264,0;2.1676,4.7595,0;-.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;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;3.4655,5.5102,0;3.9007,6.2589,0;.4344,7.773,0;2.1174,3.0796,0;
Duplicates	CHEMBL112270_s0_p0;CHEMBL1203140_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112270_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112270_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112270_s0_p0.sdf