CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190559 (104502)

Formula C₁₆H₂₁N₅O₂

MW 315.37

InChIKey NSZVFAGWJYIOAD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 1.6908

PSA 75.36

MR 92.8075

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.33969

PM7_Total_Energy_ev -3768.34886

PM7_Electronic_Energy_ev -27626.60314

PM7_Dipole_Debye 6.49282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -0.404

PM7_COSMO_Area_square_ang 350.81

PM7_COSMO_Volue_cubic_ang 379.38

PM7_Electron_Affinity_ev 0.404

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 2.4932168398163808

OPENEYE_Name (5-methylisoxazol-3-yl)-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methanone

SMILES c1c(noc1C)C(=O)N2CCN(CC2)c3ncc(cn3)CCC

Canonical_SMILES CCCc1cnc(nc1)N1CCN(CC1)C(=O)c1noc(c1)C

InChI 1/C16H21N5O2/c1-3-4-13-10-17-16(18-11-13)21-7-5-20(6-8-21)15(22)14-9-12(2)23-19-14/h9-11H,3-8H2,1-2H3

InChI_3D 1S/C16H21N5O2/c1-3-4-13-10-17-16(18-11-13)21-7-5-20(6-8-21)15(22)14-9-12(2)23-19-14/h9-11H,3-8H2,1-2H3

AuxInfo 1/0/N:14,13,16,15,11,12,9,10,1,2,3,6,4,5,8,7,17,18,19,21,20,22,23/E:(5,6)(7,8)(10,11)(17,18)/rA:44nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;s1;d1;;s5;;;s9;s10;s6;;s4;s14s15;s2d7;d3s7;d5;s7s9s10;s8s11s12;d8;s6s19;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:6.029,4.5855,0;0,1.0051,0;.8674,-.4976,0;;5.2164,4.0002,0;5.7214,5.5369,0;1.7348,1.0051,0;5.2135,3.0002,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;6.3129,6.3433,0;-2.596,-1.5036,0;-.8653,-.5012,0;-1.7307,-1.0024,0;.8674,1.5126,0;1.7348,0,0;4.4071,4.5902,0;2.6023,1.5026,0;4.346,2.5027,0;6.0781,2.4977,0;4.7211,5.5445,0;6.5041,4.4297,0;-.4337,1.2538,0;.8674,-.9976,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;6.7161,6.0476,0;5.9097,6.639,0;6.6086,6.7465,0;-2.8466,-1.0709,0;-2.3454,-1.9363,0;-3.0287,-1.7542,0;-1.1159,-.0685,0;-.6147,-.9339,0;-1.4801,-1.4351,0;-1.9813,-.5697,0;

Duplicates ChEBI190559

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190559.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190559.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190559.sdf

Formula	C₁₆H₂₁N₅O₂
MW	315.37
InChIKey	NSZVFAGWJYIOAD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	1.6908
PSA	75.36
MR	92.8075
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.33969
PM7_Total_Energy_ev	-3768.34886
PM7_Electronic_Energy_ev	-27626.60314
PM7_Dipole_Debye	6.49282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-0.404
PM7_COSMO_Area_square_ang	350.81
PM7_COSMO_Volue_cubic_ang	379.38
PM7_Electron_Affinity_ev	0.404
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	2.4932168398163808
OPENEYE_Name	(5-methylisoxazol-3-yl)-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILES	c1c(noc1C)C(=O)N2CCN(CC2)c3ncc(cn3)CCC
Canonical_SMILES	CCCc1cnc(nc1)N1CCN(CC1)C(=O)c1noc(c1)C
InChI	1/C16H21N5O2/c1-3-4-13-10-17-16(18-11-13)21-7-5-20(6-8-21)15(22)14-9-12(2)23-19-14/h9-11H,3-8H2,1-2H3
InChI_3D	1S/C16H21N5O2/c1-3-4-13-10-17-16(18-11-13)21-7-5-20(6-8-21)15(22)14-9-12(2)23-19-14/h9-11H,3-8H2,1-2H3
AuxInfo	1/0/N:14,13,16,15,11,12,9,10,1,2,3,6,4,5,8,7,17,18,19,21,20,22,23/E:(5,6)(7,8)(10,11)(17,18)/rA:44nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;s1;d1;;s5;;;s9;s10;s6;;s4;s14s15;s2d7;d3s7;d5;s7s9s10;s8s11s12;d8;s6s19;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:6.029,4.5855,0;0,1.0051,0;.8674,-.4976,0;;5.2164,4.0002,0;5.7214,5.5369,0;1.7348,1.0051,0;5.2135,3.0002,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;6.3129,6.3433,0;-2.596,-1.5036,0;-.8653,-.5012,0;-1.7307,-1.0024,0;.8674,1.5126,0;1.7348,0,0;4.4071,4.5902,0;2.6023,1.5026,0;4.346,2.5027,0;6.0781,2.4977,0;4.7211,5.5445,0;6.5041,4.4297,0;-.4337,1.2538,0;.8674,-.9976,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;6.7161,6.0476,0;5.9097,6.639,0;6.6086,6.7465,0;-2.8466,-1.0709,0;-2.3454,-1.9363,0;-3.0287,-1.7542,0;-1.1159,-.0685,0;-.6147,-.9339,0;-1.4801,-1.4351,0;-1.9813,-.5697,0;
Duplicates	ChEBI190559
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190559.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190559.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190559.sdf