CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177708_p7 (93971)

Formula C₁₆H₂₄N₇O₂

MW 346.41

InChIKey NMYAHEULKSYAPP-GYNOCONMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.58

logP -0.4485

PSA 90.35

MR 102.036

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.0186

PM7_Total_Energy_ev -4176.04528

PM7_Electronic_Energy_ev -35122.75084

PM7_Dipole_Debye 8.08797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.854

PM7_LUMO_Energy_ev -3.505

PM7_COSMO_Area_square_ang 342.03

PM7_COSMO_Volue_cubic_ang 413.1

PM7_Electron_Affinity_ev 3.505

PM7_Ionization_Energy_ev 11.854

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -7.6795

PM7_Electronigativity_ev 7.6795

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 7.063686699005869

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

SMILES c1cnc(nc1)N2CC[NH+](CC2)CCCCn3c(=O)n(c(=O)cn3)C

Canonical_SMILES O=c1n(CCCC[NH+]2CCN(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/p+1/fC16H24N7O2/h21H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;10.9008,2.1914,0;11.2372,1.2442,0;9.6023,.6635,0;3.4654,.9977,0;2.6024,2.5026,0;4.3373,1.4977,0;3.4743,3.0026,0;10.921,-.4573,0;7.2979,1.9675,0;6.314,2.1459,0;8.2819,1.7891,0;5.33,2.3243,0;.8674,1.5126,0;1.7348,0,0;9.9134,2.3795,0;2.6023,1.5026,0;10.5863,.4851,0;9.2658,1.6107,0;4.346,2.5027,0;12.2204,1.0615,0;8.9547,-.0985,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;11.2263,2.571,0;3.1422,.6162,0;3.7854,.6135,0;2.4323,2.9728,0;2.1099,2.4163,0;4.5061,1.0271,0;4.8303,1.5812,0;3.7953,3.386,0;3.1533,3.386,0;10.4498,-.6246,0;11.3922,-.2899,0;11.0883,-.9284,0;7.2087,1.4755,0;7.3871,2.4595,0;6.4032,2.6379,0;6.2248,1.6539,0;8.1927,1.2971,0;8.3711,2.2811,0;5.4192,2.8163,0;5.2408,1.8323,0;4.5175,2.9723,0;

Duplicates ChEBI177708_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177708_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177708_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177708_p7.sdf

Formula	C₁₆H₂₄N₇O₂
MW	346.41
InChIKey	NMYAHEULKSYAPP-GYNOCONMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.58
logP	-0.4485
PSA	90.35
MR	102.036
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.0186
PM7_Total_Energy_ev	-4176.04528
PM7_Electronic_Energy_ev	-35122.75084
PM7_Dipole_Debye	8.08797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.854
PM7_LUMO_Energy_ev	-3.505
PM7_COSMO_Area_square_ang	342.03
PM7_COSMO_Volue_cubic_ang	413.1
PM7_Electron_Affinity_ev	3.505
PM7_Ionization_Energy_ev	11.854
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-7.6795
PM7_Electronigativity_ev	7.6795
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	7.063686699005869
OPENEYE_Name	4-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-1,2,4-triazine-3,5-dione
SMILES	c1cnc(nc1)N2CC[NH+](CC2)CCCCn3c(=O)n(c(=O)cn3)C
Canonical_SMILES	O=c1n(CCCC[NH+]2CCN(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/p+1/fC16H24N7O2/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;10.9008,2.1914,0;11.2372,1.2442,0;9.6023,.6635,0;3.4654,.9977,0;2.6024,2.5026,0;4.3373,1.4977,0;3.4743,3.0026,0;10.921,-.4573,0;7.2979,1.9675,0;6.314,2.1459,0;8.2819,1.7891,0;5.33,2.3243,0;.8674,1.5126,0;1.7348,0,0;9.9134,2.3795,0;2.6023,1.5026,0;10.5863,.4851,0;9.2658,1.6107,0;4.346,2.5027,0;12.2204,1.0615,0;8.9547,-.0985,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;11.2263,2.571,0;3.1422,.6162,0;3.7854,.6135,0;2.4323,2.9728,0;2.1099,2.4163,0;4.5061,1.0271,0;4.8303,1.5812,0;3.7953,3.386,0;3.1533,3.386,0;10.4498,-.6246,0;11.3922,-.2899,0;11.0883,-.9284,0;7.2087,1.4755,0;7.3871,2.4595,0;6.4032,2.6379,0;6.2248,1.6539,0;8.1927,1.2971,0;8.3711,2.2811,0;5.4192,2.8163,0;5.2408,1.8323,0;4.5175,2.9723,0;
Duplicates	ChEBI177708_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177708_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177708_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177708_p7.sdf