CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16008_p0_t0 (12722)

Formula C₁₉H₂₇N₅O₅

MW 405.45

InChIKey OEBPANQZQGQPHF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.1

logP 0.8188

PSA 129.16

MR 111.42

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.88853

PM7_Total_Energy_ev -5102.86787

PM7_Electronic_Energy_ev -42029.81881

PM7_Dipole_Debye 8.02599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -1.362

PM7_COSMO_Area_square_ang 418.8

PM7_COSMO_Volue_cubic_ang 490.3

PM7_Electron_Affinity_ev 1.362

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -5.233

PM7_Electronigativity_ev 5.233

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 3.5371078532678895

OPENEYE_Name 6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethyl-pyrimidine-2,4-dione

SMILES c1cc(ccc1CCCN(CCNc2cc(=O)n(c(=O)n2C)C)CCO)[N+](=O)[O-]

Canonical_SMILES OCCN(CCNc1cc(=O)n(c(=O)n1C)C)CCCc1ccc(cc1)[N](=O)O

InChI 1/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3

InChI_3D 1S/C19H28N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3,(H,28,29)

AuxInfo 1/0/N:11,12,14,13,1,2,3,4,16,15,17,18,19,7,5,6,8,9,10,22,20,21,23,24,29,26,27,25,28/E:(5,6)(7,8)(28,29)/CRV:24.5/rA:56cCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s5;s13;s14;;s16;;s18;s8s10s11;s9s10s12;s8s16;s15s17s18;s6;s24;d9;d10;d24;s19;s1;s2;s3;s4;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s29;/rC:-7.7942,1.4801,0;-6.9311,2.9851,0;-8.6662,1.9801,0;-7.803,3.4852,0;-6.9311,1.9851,0;-8.675,2.9852,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,2.5126,0;2.6001,-.5012,0;-6.0636,1.4876,0;-5.1961,.9901,0;-4.3287,.4926,0;-1.732,1.0001,0;-2.5966,.4976,0;-3.4583,-1.0049,0;-3.4554,-2.0049,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-3.4612,-.0049,0;-9.5425,3.4827,0;-10.4071,2.9802,0;.8674,-1.4976,0;2.6023,1.5026,0;-9.5454,4.4827,0;-3.4525,-3.0049,0;-7.792,.9801,0;-6.4984,3.2357,0;-9.0977,1.7276,0;-7.803,3.9852,0;-.4327,-.2506,0;.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;-5.8148,1.9213,0;-6.3123,1.0538,0;-4.9474,1.4238,0;-5.4449,.5564,0;-4.0799,.9263,0;-4.5774,.0589,0;-1.9833,1.4324,0;-1.4808,.5678,0;-2.3454,.0653,0;-2.8479,.9299,0;-3.9583,-1.0063,0;-2.9583,-1.0035,0;-2.9554,-2.0035,0;-3.9554,-2.0063,0;-.8689,2.0026,0;-3.0188,-3.2536,0;

Duplicates DB16008_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16008_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16008_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16008_p0_t0.sdf

Formula	C₁₉H₂₇N₅O₅
MW	405.45
InChIKey	OEBPANQZQGQPHF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.1
logP	0.8188
PSA	129.16
MR	111.42
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.88853
PM7_Total_Energy_ev	-5102.86787
PM7_Electronic_Energy_ev	-42029.81881
PM7_Dipole_Debye	8.02599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-1.362
PM7_COSMO_Area_square_ang	418.8
PM7_COSMO_Volue_cubic_ang	490.3
PM7_Electron_Affinity_ev	1.362
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-5.233
PM7_Electronigativity_ev	5.233
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	3.5371078532678895
OPENEYE_Name	6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethyl-pyrimidine-2,4-dione
SMILES	c1cc(ccc1CCCN(CCNc2cc(=O)n(c(=O)n2C)C)CCO)[N+](=O)[O-]
Canonical_SMILES	OCCN(CCNc1cc(=O)n(c(=O)n1C)C)CCCc1ccc(cc1)[N](=O)O
InChI	1/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3
InChI_3D	1S/C19H28N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3,(H,28,29)
AuxInfo	1/0/N:11,12,14,13,1,2,3,4,16,15,17,18,19,7,5,6,8,9,10,22,20,21,23,24,29,26,27,25,28/E:(5,6)(7,8)(28,29)/CRV:24.5/rA:56cCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s5;s13;s14;;s16;;s18;s8s10s11;s9s10s12;s8s16;s15s17s18;s6;s24;d9;d10;d24;s19;s1;s2;s3;s4;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s29;/rC:-7.7942,1.4801,0;-6.9311,2.9851,0;-8.6662,1.9801,0;-7.803,3.4852,0;-6.9311,1.9851,0;-8.675,2.9852,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,2.5126,0;2.6001,-.5012,0;-6.0636,1.4876,0;-5.1961,.9901,0;-4.3287,.4926,0;-1.732,1.0001,0;-2.5966,.4976,0;-3.4583,-1.0049,0;-3.4554,-2.0049,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-3.4612,-.0049,0;-9.5425,3.4827,0;-10.4071,2.9802,0;.8674,-1.4976,0;2.6023,1.5026,0;-9.5454,4.4827,0;-3.4525,-3.0049,0;-7.792,.9801,0;-6.4984,3.2357,0;-9.0977,1.7276,0;-7.803,3.9852,0;-.4327,-.2506,0;.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;-5.8148,1.9213,0;-6.3123,1.0538,0;-4.9474,1.4238,0;-5.4449,.5564,0;-4.0799,.9263,0;-4.5774,.0589,0;-1.9833,1.4324,0;-1.4808,.5678,0;-2.3454,.0653,0;-2.8479,.9299,0;-3.9583,-1.0063,0;-2.9583,-1.0035,0;-2.9554,-2.0035,0;-3.9554,-2.0063,0;-.8689,2.0026,0;-3.0188,-3.2536,0;
Duplicates	DB16008_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16008_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16008_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16008_p0_t0.sdf