CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177708_p0 (93970)

Formula C₁₆H₂₃N₇O₂

MW 345.4

InChIKey NMYAHEULKSYAPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.58

logP -0.6627

PSA 89.15

MR 101.073

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.2538

PM7_Total_Energy_ev -4168.61661

PM7_Electronic_Energy_ev -32832.55992

PM7_Dipole_Debye 2.1727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.773

PM7_COSMO_Area_square_ang 361.61

PM7_COSMO_Volue_cubic_ang 417.08

PM7_Electron_Affinity_ev 0.773

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.933

PM7_Global_Hardness_ev 3.9665

PM7_Global_Softness_ev 0.25211143325349805

PM7_Chemical_Potential_ev -4.7395

PM7_Electronigativity_ev 4.7395

PM7_Back_Donation_Energy_ev -0.991625

PM7_Electrophilicity_ev 2.8315719463002647

OPENEYE_Name 4-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,4-triazine-3,5-dione

SMILES c1cnc(nc1)N2CCN(CC2)CCCCn3c(=O)n(c(=O)cn3)C

Canonical_SMILES O=c1n(CCCCN2CCN(CC2)c2ncccn2)ncc(=O)n1C

InChI 1/C16H23N7O2/c1-20-14(24)13-19-23(16(20)25)8-3-2-7-21-9-11-22(12-10-21)15-17-5-4-6-18-15/h4-6,13H,2-3,7-12H2,1H3

InChI_3D 1S/C16H23N7O2/c1-20-14(24)13-19-23(16(20)25)8-3-2-7-21-9-11-22(12-10-21)15-17-5-4-6-18-15/h4-6,13H,2-3,7-12H2,1H3

AuxInfo 1/0/N:12,14,13,1,2,3,16,15,10,11,8,9,5,6,4,7,17,18,19,21,23,20,22,24,25/E:(5,6)(9,10)(11,12)(17,18)/rA:48nCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;;;s8;s9;;;s13;s13;s14;s2d4;d3s4;d5;s4s8s9;s6s7s12;s7s15s19;s10s11s16;d6;d7;s1;s2;s3;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;10.4184,4.9902,0;10.4183,5.9954,0;8.6833,5.9953,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;9.5507,7.4929,0;6.9484,3.9951,0;6.081,3.4976,0;7.8159,4.4926,0;5.2135,3.0002,0;.8674,1.5126,0;1.7348,0,0;9.5509,4.4825,0;2.6023,1.5026,0;9.5508,6.4929,0;8.6834,4.9901,0;4.346,2.5027,0;11.2836,6.4967,0;7.818,6.4965,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;10.8521,4.7415,0;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;9.0507,7.4929,0;10.0507,7.4929,0;9.5507,7.9929,0;6.6997,4.4289,0;7.1972,3.5614,0;6.3297,3.0639,0;5.8322,3.9314,0;7.5672,4.9264,0;8.0647,4.0589,0;5.4623,2.5664,0;4.9648,3.4339,0;

Duplicates ChEBI177708_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177708_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177708_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177708_p0.sdf

Formula	C₁₆H₂₃N₇O₂
MW	345.4
InChIKey	NMYAHEULKSYAPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.58
logP	-0.6627
PSA	89.15
MR	101.073
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.2538
PM7_Total_Energy_ev	-4168.61661
PM7_Electronic_Energy_ev	-32832.55992
PM7_Dipole_Debye	2.1727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.773
PM7_COSMO_Area_square_ang	361.61
PM7_COSMO_Volue_cubic_ang	417.08
PM7_Electron_Affinity_ev	0.773
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.933
PM7_Global_Hardness_ev	3.9665
PM7_Global_Softness_ev	0.25211143325349805
PM7_Chemical_Potential_ev	-4.7395
PM7_Electronigativity_ev	4.7395
PM7_Back_Donation_Energy_ev	-0.991625
PM7_Electrophilicity_ev	2.8315719463002647
OPENEYE_Name	4-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,4-triazine-3,5-dione
SMILES	c1cnc(nc1)N2CCN(CC2)CCCCn3c(=O)n(c(=O)cn3)C
Canonical_SMILES	O=c1n(CCCCN2CCN(CC2)c2ncccn2)ncc(=O)n1C
InChI	1/C16H23N7O2/c1-20-14(24)13-19-23(16(20)25)8-3-2-7-21-9-11-22(12-10-21)15-17-5-4-6-18-15/h4-6,13H,2-3,7-12H2,1H3
InChI_3D	1S/C16H23N7O2/c1-20-14(24)13-19-23(16(20)25)8-3-2-7-21-9-11-22(12-10-21)15-17-5-4-6-18-15/h4-6,13H,2-3,7-12H2,1H3
AuxInfo	1/0/N:12,14,13,1,2,3,16,15,10,11,8,9,5,6,4,7,17,18,19,21,23,20,22,24,25/E:(5,6)(9,10)(11,12)(17,18)/rA:48nCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;;;s8;s9;;;s13;s13;s14;s2d4;d3s4;d5;s4s8s9;s6s7s12;s7s15s19;s10s11s16;d6;d7;s1;s2;s3;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;10.4184,4.9902,0;10.4183,5.9954,0;8.6833,5.9953,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;9.5507,7.4929,0;6.9484,3.9951,0;6.081,3.4976,0;7.8159,4.4926,0;5.2135,3.0002,0;.8674,1.5126,0;1.7348,0,0;9.5509,4.4825,0;2.6023,1.5026,0;9.5508,6.4929,0;8.6834,4.9901,0;4.346,2.5027,0;11.2836,6.4967,0;7.818,6.4965,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;10.8521,4.7415,0;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;9.0507,7.4929,0;10.0507,7.4929,0;9.5507,7.9929,0;6.6997,4.4289,0;7.1972,3.5614,0;6.3297,3.0639,0;5.8322,3.9314,0;7.5672,4.9264,0;8.0647,4.0589,0;5.4623,2.5664,0;4.9648,3.4339,0;
Duplicates	ChEBI177708_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177708_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177708_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177708_p0.sdf