CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112089_m2_p0_t1 (13226)

Formula C₁₇H₂₂N₅O₄

MW 360.39

InChIKey ZBSYANDDZMBGIH-FOUZVCQCNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 1.0547

PSA 97.5

MR 108.018

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.91622

PM7_Total_Energy_ev -4487.03364

PM7_Electronic_Energy_ev -34477.72238

PM7_Dipole_Debye 9.23553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.085

PM7_LUMO_Energy_ev -4.931

PM7_COSMO_Area_square_ang 368.11

PM7_COSMO_Volue_cubic_ang 423.18

PM7_Electron_Affinity_ev 4.931

PM7_Ionization_Energy_ev 12.085

PM7_Energy_Gap_ev 7.154

PM7_Global_Hardness_ev 3.577

PM7_Global_Softness_ev 0.2795638803466592

PM7_Chemical_Potential_ev -8.508

PM7_Electronigativity_ev 8.508

PM7_Back_Donation_Energy_ev -0.89425

PM7_Electrophilicity_ev 10.118264467430809

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

SMILES c1cc(ccc1C[NH+]2CCN(CC2)c3cc(=O)n(c(=O)n3C)C)N(=O)=O

Canonical_SMILES O=c1cc(N2CC[NH+](CC2)Cc2ccc(cc2)N(=O)=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/p+1/fC17H22N5O4/h20H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:15,16,1,2,3,4,13,14,11,12,7,17,5,6,8,9,10,18,20,22,19,21,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(25,26)/F:m/E:m/CRV:22.5/rA:48nCCCCCCCCCCCCCCCCCNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s11;s12;;;s5;s8s10s15;s8s11s12;s9s10s16;s6;s13s14s17;d9;d10;d21;d21;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s22;/rC:-6.3025,1.4429,0;-6.612,3.1501,0;-7.2916,1.2636,0;-7.6011,2.9707,0;-5.9677,2.3852,0;-7.9459,2.0266,0;;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;-4.9838,2.5636,0;.8674,1.5126,0;-1.5181,1.8757,0;1.7348,0,0;-8.9299,1.8482,0;-3.2618,2.8758,0;.8674,-1.4976,0;2.6023,1.5026,0;-9.2673,.9069,0;-9.5763,2.6111,0;-5.9787,1.0619,0;-6.4426,3.6205,0;-7.4589,.7924,0;-7.9232,3.3532,0;-.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;-5.073,3.0556,0;-4.8946,2.0716,0;-3.4333,3.3455,0;

Duplicates CHEMBL112089_m2_p0_t1;CHEMBL112089_m2_p7_t0;CHEMBL112089_m2_p7_t1;CHEMBL1180039_p0_t1;CHEMBL1180039_p7_t0;CHEMBL1180039_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112089_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112089_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112089_m2_p0_t1.sdf

Formula	C₁₇H₂₂N₅O₄
MW	360.39
InChIKey	ZBSYANDDZMBGIH-FOUZVCQCNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	1.0547
PSA	97.5
MR	108.018
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.91622
PM7_Total_Energy_ev	-4487.03364
PM7_Electronic_Energy_ev	-34477.72238
PM7_Dipole_Debye	9.23553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.085
PM7_LUMO_Energy_ev	-4.931
PM7_COSMO_Area_square_ang	368.11
PM7_COSMO_Volue_cubic_ang	423.18
PM7_Electron_Affinity_ev	4.931
PM7_Ionization_Energy_ev	12.085
PM7_Energy_Gap_ev	7.154
PM7_Global_Hardness_ev	3.577
PM7_Global_Softness_ev	0.2795638803466592
PM7_Chemical_Potential_ev	-8.508
PM7_Electronigativity_ev	8.508
PM7_Back_Donation_Energy_ev	-0.89425
PM7_Electrophilicity_ev	10.118264467430809
OPENEYE_Name	1,3-dimethyl-6-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine-2,4-dione
SMILES	c1cc(ccc1C[NH+]2CCN(CC2)c3cc(=O)n(c(=O)n3C)C)N(=O)=O
Canonical_SMILES	O=c1cc(N2CC[NH+](CC2)Cc2ccc(cc2)N(=O)=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/p+1/fC17H22N5O4/h20H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:15,16,1,2,3,4,13,14,11,12,7,17,5,6,8,9,10,18,20,22,19,21,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(25,26)/F:m/E:m/CRV:22.5/rA:48nCCCCCCCCCCCCCCCCCNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s11;s12;;;s5;s8s10s15;s8s11s12;s9s10s16;s6;s13s14s17;d9;d10;d21;d21;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s22;/rC:-6.3025,1.4429,0;-6.612,3.1501,0;-7.2916,1.2636,0;-7.6011,2.9707,0;-5.9677,2.3852,0;-7.9459,2.0266,0;;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;-4.9838,2.5636,0;.8674,1.5126,0;-1.5181,1.8757,0;1.7348,0,0;-8.9299,1.8482,0;-3.2618,2.8758,0;.8674,-1.4976,0;2.6023,1.5026,0;-9.2673,.9069,0;-9.5763,2.6111,0;-5.9787,1.0619,0;-6.4426,3.6205,0;-7.4589,.7924,0;-7.9232,3.3532,0;-.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;-5.073,3.0556,0;-4.8946,2.0716,0;-3.4333,3.3455,0;
Duplicates	CHEMBL112089_m2_p0_t1;CHEMBL112089_m2_p7_t0;CHEMBL112089_m2_p7_t1;CHEMBL1180039_p0_t1;CHEMBL1180039_p7_t0;CHEMBL1180039_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112089_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112089_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112089_m2_p0_t1.sdf