CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194121_p0 (2536695)

Formula C₁₉H₂₁N₃O₂

MW 323.39

InChIKey MDRNTIORVNLELJ-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.3196

PSA 66.64

MR 99.9544

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.1009

PM7_Total_Energy_ev -3766.15228

PM7_Electronic_Energy_ev -28372.55808

PM7_Dipole_Debye 3.76654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -0.814

PM7_COSMO_Area_square_ang 353.88

PM7_COSMO_Volue_cubic_ang 399.66

PM7_Electron_Affinity_ev 0.814

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -4.9475

PM7_Electronigativity_ev 4.9475

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 2.960899510100399

OPENEYE_Name 4-(4-benzylpiperazine-1-carbonyl)benzamide

SMILES c1ccc(cc1)CN2CCN(CC2)C(=O)c3ccc(cc3)C(=O)N

Canonical_SMILES O=C(c1ccc(cc1)C(=O)N)N1CCN(CC1)Cc1ccccc1

InChI 1/C19H21N3O2/c20-18(23)16-6-8-17(9-7-16)19(24)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,20,23)/f/h20H2

InChI_3D 1S/C19H21N3O2/c20-18(23)16-6-8-17(9-7-16)19(24)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,20,23)

AuxInfo 1/1/N:1,2,3,8,9,6,7,4,5,17,18,15,16,19,12,11,10,14,13,22,21,20,24,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;s11;;;s15;s16;s12;s13s15s16;s17s18s19;s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;/rC:.8674,5.523,0;1.7349,5.0255,0;-.0001,5.0255,0;-.6452,-3.3726,0;-1.5127,-1.8701,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;1.7349,4.0203,0;-.0001,4.0203,0;-.6481,-2.3726,0;-2.3892,-3.3778,0;.8674,3.5126,0;.8674,-1.4976,0;-3.2552,-3.8778,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-3.2552,-4.8778,0;1.7334,-1.9976,0;-4.1213,-3.3778,0;.8674,6.023,0;2.1676,5.2761,0;-.4327,5.2761,0;-.2119,-3.622,0;-1.512,-1.3701,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;2.1686,3.7716,0;-.4338,3.7716,0;-.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;1.3674,2.5126,0;.3674,2.5126,0;-2.8222,-5.1278,0;-3.6882,-5.1278,0;

Duplicates CHEMBL5194121_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194121_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194121_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194121_p0.sdf

Formula	C₁₉H₂₁N₃O₂
MW	323.39
InChIKey	MDRNTIORVNLELJ-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.3196
PSA	66.64
MR	99.9544
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.1009
PM7_Total_Energy_ev	-3766.15228
PM7_Electronic_Energy_ev	-28372.55808
PM7_Dipole_Debye	3.76654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-0.814
PM7_COSMO_Area_square_ang	353.88
PM7_COSMO_Volue_cubic_ang	399.66
PM7_Electron_Affinity_ev	0.814
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-4.9475
PM7_Electronigativity_ev	4.9475
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	2.960899510100399
OPENEYE_Name	4-(4-benzylpiperazine-1-carbonyl)benzamide
SMILES	c1ccc(cc1)CN2CCN(CC2)C(=O)c3ccc(cc3)C(=O)N
Canonical_SMILES	O=C(c1ccc(cc1)C(=O)N)N1CCN(CC1)Cc1ccccc1
InChI	1/C19H21N3O2/c20-18(23)16-6-8-17(9-7-16)19(24)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,20,23)/f/h20H2
InChI_3D	1S/C19H21N3O2/c20-18(23)16-6-8-17(9-7-16)19(24)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,20,23)
AuxInfo	1/1/N:1,2,3,8,9,6,7,4,5,17,18,15,16,19,12,11,10,14,13,22,21,20,24,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;s11;;;s15;s16;s12;s13s15s16;s17s18s19;s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;/rC:.8674,5.523,0;1.7349,5.0255,0;-.0001,5.0255,0;-.6452,-3.3726,0;-1.5127,-1.8701,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;1.7349,4.0203,0;-.0001,4.0203,0;-.6481,-2.3726,0;-2.3892,-3.3778,0;.8674,3.5126,0;.8674,-1.4976,0;-3.2552,-3.8778,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-3.2552,-4.8778,0;1.7334,-1.9976,0;-4.1213,-3.3778,0;.8674,6.023,0;2.1676,5.2761,0;-.4327,5.2761,0;-.2119,-3.622,0;-1.512,-1.3701,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;2.1686,3.7716,0;-.4338,3.7716,0;-.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;1.3674,2.5126,0;.3674,2.5126,0;-2.8222,-5.1278,0;-3.6882,-5.1278,0;
Duplicates	CHEMBL5194121_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194121_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194121_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194121_p0.sdf