CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16008_p0_t1 (12723)

Formula C₁₉H₂₈N₅O₅

MW 406.46

InChIKey OEBPANQZQGQPHF-QYHHXXGGNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP -0.4897

PSA 126.52

MR 114.258

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.67371

PM7_Total_Energy_ev -5109.88794

PM7_Electronic_Energy_ev -44482.35101

PM7_Dipole_Debye 15.87043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.117

PM7_LUMO_Energy_ev -3.988

PM7_COSMO_Area_square_ang 396.66

PM7_COSMO_Volue_cubic_ang 497.26

PM7_Electron_Affinity_ev 3.988

PM7_Ionization_Energy_ev 12.117

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -8.0525

PM7_Electronigativity_ev 8.0525

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 7.976719922499693

OPENEYE_Name (~{R})-2-[(1,3-dimethyl-2,6-dioxo-pyrimidin-4-yl)amino]ethyl-(2-hydroxyethyl)-[3-(4-nitrophenyl)propyl]ammonium

SMILES c1cc(ccc1CCC[NH+](CCNc2cc(=O)n(c(=O)n2C)C)CCO)N(=O)=O

Canonical_SMILES OCC[N@@H+](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/p+1/fC19H28N5O5/h23H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:11,12,14,13,1,2,3,4,15,16,17,18,19,7,5,6,8,9,10,22,20,21,24,23,29,25,26,27,28/E:(5,6)(7,8)(28,29)/F:m/E:m/CRV:24.5/rA:57cCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s5;s13;;s14;s15;;s18;s8s10s11;s9s10s12;s8s15;s6;s16s17s18;d9;d10;d23;d23;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;s24;s29;/rC:-6.4712,3.4476,0;-4.9712,4.3194,0;-6.9763,4.3167,0;-5.4763,5.1885,0;-5.4712,3.4534,0;-6.4814,5.1915,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,2.5126,0;2.6001,-.5012,0;-4.9687,2.5888,0;-4.4662,1.7242,0;-1.732,1.0001,0;-3.9637,.8597,0;-2.5966,.4976,0;-4.3258,-.5074,0;-5.1904,-1.0099,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-6.9839,6.0561,0;-3.4612,-.0049,0;.8674,-1.4976,0;2.6023,1.5026,0;-7.9839,6.0532,0;-6.4864,6.9236,0;-6.0549,-1.5124,0;-6.7193,3.0135,0;-4.4712,4.3202,0;-7.4763,4.3138,0;-5.2263,5.6215,0;-.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;-4.5364,2.8401,0;-5.401,2.3376,0;-4.0339,1.9755,0;-4.8985,1.473,0;-1.9833,1.4324,0;-1.4808,.5678,0;-3.5314,1.1109,0;-4.396,.6084,0;-2.3454,.0653,0;-2.8479,.9299,0;-4.577,-.0751,0;-4.0745,-.9397,0;-4.9391,-1.4422,0;-5.4416,-.5776,0;-.8689,2.0026,0;-3.2099,-.4372,0;-6.0535,-2.0124,0;

Duplicates DB16008_p0_t1;DB16008_p7_t0;DB16008_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16008_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16008_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16008_p0_t1.sdf

Formula	C₁₉H₂₈N₅O₅
MW	406.46
InChIKey	OEBPANQZQGQPHF-QYHHXXGGNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	-0.4897
PSA	126.52
MR	114.258
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.67371
PM7_Total_Energy_ev	-5109.88794
PM7_Electronic_Energy_ev	-44482.35101
PM7_Dipole_Debye	15.87043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.117
PM7_LUMO_Energy_ev	-3.988
PM7_COSMO_Area_square_ang	396.66
PM7_COSMO_Volue_cubic_ang	497.26
PM7_Electron_Affinity_ev	3.988
PM7_Ionization_Energy_ev	12.117
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-8.0525
PM7_Electronigativity_ev	8.0525
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	7.976719922499693
OPENEYE_Name	(~{R})-2-[(1,3-dimethyl-2,6-dioxo-pyrimidin-4-yl)amino]ethyl-(2-hydroxyethyl)-[3-(4-nitrophenyl)propyl]ammonium
SMILES	c1cc(ccc1CCC[NH+](CCNc2cc(=O)n(c(=O)n2C)C)CCO)N(=O)=O
Canonical_SMILES	OCC[N@@H+](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/p+1/fC19H28N5O5/h23H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:11,12,14,13,1,2,3,4,15,16,17,18,19,7,5,6,8,9,10,22,20,21,24,23,29,25,26,27,28/E:(5,6)(7,8)(28,29)/F:m/E:m/CRV:24.5/rA:57cCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s5;s13;;s14;s15;;s18;s8s10s11;s9s10s12;s8s15;s6;s16s17s18;d9;d10;d23;d23;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;s24;s29;/rC:-6.4712,3.4476,0;-4.9712,4.3194,0;-6.9763,4.3167,0;-5.4763,5.1885,0;-5.4712,3.4534,0;-6.4814,5.1915,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,2.5126,0;2.6001,-.5012,0;-4.9687,2.5888,0;-4.4662,1.7242,0;-1.732,1.0001,0;-3.9637,.8597,0;-2.5966,.4976,0;-4.3258,-.5074,0;-5.1904,-1.0099,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-6.9839,6.0561,0;-3.4612,-.0049,0;.8674,-1.4976,0;2.6023,1.5026,0;-7.9839,6.0532,0;-6.4864,6.9236,0;-6.0549,-1.5124,0;-6.7193,3.0135,0;-4.4712,4.3202,0;-7.4763,4.3138,0;-5.2263,5.6215,0;-.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;-4.5364,2.8401,0;-5.401,2.3376,0;-4.0339,1.9755,0;-4.8985,1.473,0;-1.9833,1.4324,0;-1.4808,.5678,0;-3.5314,1.1109,0;-4.396,.6084,0;-2.3454,.0653,0;-2.8479,.9299,0;-4.577,-.0751,0;-4.0745,-.9397,0;-4.9391,-1.4422,0;-5.4416,-.5776,0;-.8689,2.0026,0;-3.2099,-.4372,0;-6.0535,-2.0124,0;
Duplicates	DB16008_p0_t1;DB16008_p7_t0;DB16008_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16008_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16008_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16008_p0_t1.sdf