CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112089_m2_p0_t0 (13225)

Formula C₁₇H₂₁N₅O₄

MW 359.38

InChIKey ZBSYANDDZMBGIH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.87

logP 0.7319

PSA 100.14

MR 105.475

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.02325

PM7_Total_Energy_ev -4480.39076

PM7_Electronic_Energy_ev -34080.48223

PM7_Dipole_Debye 2.8298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -1.431

PM7_COSMO_Area_square_ang 367.06

PM7_COSMO_Volue_cubic_ang 418.45

PM7_Electron_Affinity_ev 1.431

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -5.2905

PM7_Electronigativity_ev 5.2905

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 3.6260383793237465

OPENEYE_Name 1,3-dimethyl-6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione

SMILES c1cc(ccc1CN2CCN(CC2)c3cc(=O)n(c(=O)n3C)C)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)CN1CCN(CC1)c1cc(=O)n(c(=O)n1C)C

InChI 1/C17H21N5O4/c1-18-15(11-16(23)19(2)17(18)24)21-9-7-20(8-10-21)12-13-3-5-14(6-4-13)22(25)26/h3-6,11H,7-10,12H2,1-2H3

InChI_3D 1S/C17H22N5O4/c1-18-15(11-16(23)19(2)17(18)24)21-9-7-20(8-10-21)12-13-3-5-14(6-4-13)22(25)26/h3-6,11H,7-10,12H2,1-2H3,(H,25,26)

AuxInfo 1/0/N:15,16,1,2,3,4,13,14,11,12,7,17,5,6,8,9,10,18,20,21,19,22,24,25,23,26/E:(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:22.5/rA:47nCCCCCCCCCCCCCCCCCNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s11;s12;;;s5;s8s10s15;s8s11s12;s9s10s16;s13s14s17;s6;s22;d9;d10;d22;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:-5.8599,3.3658,0;-4.9968,4.8708,0;-6.7319,3.8658,0;-5.8687,5.3709,0;-4.9968,3.8708,0;-6.7407,4.8709,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.3812,1.3708,0;-1.5182,2.8757,0;-3.2531,1.8709,0;-2.3901,3.3757,0;.8674,2.5126,0;2.6001,-.5012,0;-4.1293,3.3733,0;.8674,1.5126,0;-1.5181,1.8757,0;1.7348,0,0;-3.2618,2.8758,0;-7.6082,5.3684,0;-8.4728,4.8659,0;.8674,-1.4976,0;2.6023,1.5026,0;-7.6111,6.3684,0;-5.8578,2.8658,0;-4.5641,5.1214,0;-7.1634,3.6133,0;-5.8687,5.8709,0;-.4327,-.2506,0;-2.058,.9893,0;-2.7012,.9866,0;-1.3481,3.3459,0;-1.0257,2.7894,0;-3.4219,1.4002,0;-3.7461,1.9544,0;-2.7111,3.7591,0;-2.0691,3.7591,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-3.8806,3.807,0;-4.3781,2.9395,0;

Duplicates CHEMBL112089_m2_p0_t0;CHEMBL1180039_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112089_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112089_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112089_m2_p0_t0.sdf

Formula	C₁₇H₂₁N₅O₄
MW	359.38
InChIKey	ZBSYANDDZMBGIH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.87
logP	0.7319
PSA	100.14
MR	105.475
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.02325
PM7_Total_Energy_ev	-4480.39076
PM7_Electronic_Energy_ev	-34080.48223
PM7_Dipole_Debye	2.8298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-1.431
PM7_COSMO_Area_square_ang	367.06
PM7_COSMO_Volue_cubic_ang	418.45
PM7_Electron_Affinity_ev	1.431
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-5.2905
PM7_Electronigativity_ev	5.2905
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	3.6260383793237465
OPENEYE_Name	1,3-dimethyl-6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILES	c1cc(ccc1CN2CCN(CC2)c3cc(=O)n(c(=O)n3C)C)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)CN1CCN(CC1)c1cc(=O)n(c(=O)n1C)C
InChI	1/C17H21N5O4/c1-18-15(11-16(23)19(2)17(18)24)21-9-7-20(8-10-21)12-13-3-5-14(6-4-13)22(25)26/h3-6,11H,7-10,12H2,1-2H3
InChI_3D	1S/C17H22N5O4/c1-18-15(11-16(23)19(2)17(18)24)21-9-7-20(8-10-21)12-13-3-5-14(6-4-13)22(25)26/h3-6,11H,7-10,12H2,1-2H3,(H,25,26)
AuxInfo	1/0/N:15,16,1,2,3,4,13,14,11,12,7,17,5,6,8,9,10,18,20,21,19,22,24,25,23,26/E:(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:22.5/rA:47nCCCCCCCCCCCCCCCCCNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s11;s12;;;s5;s8s10s15;s8s11s12;s9s10s16;s13s14s17;s6;s22;d9;d10;d22;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:-5.8599,3.3658,0;-4.9968,4.8708,0;-6.7319,3.8658,0;-5.8687,5.3709,0;-4.9968,3.8708,0;-6.7407,4.8709,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.3812,1.3708,0;-1.5182,2.8757,0;-3.2531,1.8709,0;-2.3901,3.3757,0;.8674,2.5126,0;2.6001,-.5012,0;-4.1293,3.3733,0;.8674,1.5126,0;-1.5181,1.8757,0;1.7348,0,0;-3.2618,2.8758,0;-7.6082,5.3684,0;-8.4728,4.8659,0;.8674,-1.4976,0;2.6023,1.5026,0;-7.6111,6.3684,0;-5.8578,2.8658,0;-4.5641,5.1214,0;-7.1634,3.6133,0;-5.8687,5.8709,0;-.4327,-.2506,0;-2.058,.9893,0;-2.7012,.9866,0;-1.3481,3.3459,0;-1.0257,2.7894,0;-3.4219,1.4002,0;-3.7461,1.9544,0;-2.7111,3.7591,0;-2.0691,3.7591,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-3.8806,3.807,0;-4.3781,2.9395,0;
Duplicates	CHEMBL112089_m2_p0_t0;CHEMBL1180039_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112089_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112089_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112089_m2_p0_t0.sdf