CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12926_p7 (10691)

Formula C₁₈H₂₄N₅O₃

MW 358.42

InChIKey UJSKUDDDPKGBJY-YJUOVZHMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP -0.8808

PSA 98.66

MR 100.975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.40092

PM7_Total_Energy_ev -4345.08018

PM7_Electronic_Energy_ev -35562.47385

PM7_Dipole_Debye 12.86279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.631

PM7_LUMO_Energy_ev -3.662

PM7_COSMO_Area_square_ang 371.6

PM7_COSMO_Volue_cubic_ang 431.5

PM7_Electron_Affinity_ev 3.662

PM7_Ionization_Energy_ev 11.631

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -7.6465

PM7_Electronigativity_ev 7.6465

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 7.3370513552516

OPENEYE_Name 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)ethyl-[(1~{S},2~{R})-2-hydroxy-1-methyl-2-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)C(C(C)[NH2+]CCn2cnc3c2c(=O)n(c(=O)n3C)C)O

Canonical_SMILES O[C@H](c1ccccc1)[C@@H]([NH2+]CCn1cnc2c1c(=O)n(C)c(=O)n2C)C

InChI 1/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/p+1/fC18H24N5O3/h19H/q+1

InChI_3D 1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/p+1/t12-,15-/m0/s1

AuxInfo 1/1/N:12,13,14,1,2,3,4,5,16,15,6,18,7,8,17,9,10,11,23,19,21,22,20,26,24,25/E:(5,6)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;;;;;;s15;s7;s12s17;d6s9;s6s8s15;s9s11s13;s10s11s14;s16s18;d10;d11;s17;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s23;s26;s23;/rC:-.7521,4.8467,0;-.0108,5.518,0;-.547,3.8679,0;.9452,5.2073,0;.409,3.5573,0;2.4178,-1.0115,0;1.1599,4.2254,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;4.013,3.2982,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;2.4439,1.7052,0;2.111,3.9163,0;3.062,3.6073,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;2.753,2.6562,0;0,1,0;-1.7333,-2.0149,0;2.42,4.8674,0;-1.2276,5.0012,0;-.1155,6.0069,0;-.9191,3.5339,0;1.3158,5.543,0;.5115,3.0679,0;2.9178,-1.0115,0;4.1676,3.7738,0;3.8585,2.8227,0;4.4886,3.1437,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;2.6104,.5996,0;1.6593,.9087,0;1.9684,1.8597,0;2.9194,1.5507,0;1.9564,3.4408,0;3.2165,4.0828,0;2.2774,2.8108,0;2.9091,4.9713,0;3.2285,2.5017,0;

Duplicates DB12926_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12926_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12926_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12926_p7.sdf

Formula	C₁₈H₂₄N₅O₃
MW	358.42
InChIKey	UJSKUDDDPKGBJY-YJUOVZHMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	-0.8808
PSA	98.66
MR	100.975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.40092
PM7_Total_Energy_ev	-4345.08018
PM7_Electronic_Energy_ev	-35562.47385
PM7_Dipole_Debye	12.86279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.631
PM7_LUMO_Energy_ev	-3.662
PM7_COSMO_Area_square_ang	371.6
PM7_COSMO_Volue_cubic_ang	431.5
PM7_Electron_Affinity_ev	3.662
PM7_Ionization_Energy_ev	11.631
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-7.6465
PM7_Electronigativity_ev	7.6465
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	7.3370513552516
OPENEYE_Name	2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)ethyl-[(1~{S},2~{R})-2-hydroxy-1-methyl-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(C(C)[NH2+]CCn2cnc3c2c(=O)n(c(=O)n3C)C)O
Canonical_SMILES	O[C@H](c1ccccc1)[C@@H]([NH2+]CCn1cnc2c1c(=O)n(C)c(=O)n2C)C
InChI	1/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/p+1/fC18H24N5O3/h19H/q+1
InChI_3D	1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/p+1/t12-,15-/m0/s1
AuxInfo	1/1/N:12,13,14,1,2,3,4,5,16,15,6,18,7,8,17,9,10,11,23,19,21,22,20,26,24,25/E:(5,6)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;;;;;;s15;s7;s12s17;d6s9;s6s8s15;s9s11s13;s10s11s14;s16s18;d10;d11;s17;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s23;s26;s23;/rC:-.7521,4.8467,0;-.0108,5.518,0;-.547,3.8679,0;.9452,5.2073,0;.409,3.5573,0;2.4178,-1.0115,0;1.1599,4.2254,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;4.013,3.2982,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;2.4439,1.7052,0;2.111,3.9163,0;3.062,3.6073,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;2.753,2.6562,0;0,1,0;-1.7333,-2.0149,0;2.42,4.8674,0;-1.2276,5.0012,0;-.1155,6.0069,0;-.9191,3.5339,0;1.3158,5.543,0;.5115,3.0679,0;2.9178,-1.0115,0;4.1676,3.7738,0;3.8585,2.8227,0;4.4886,3.1437,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;2.6104,.5996,0;1.6593,.9087,0;1.9684,1.8597,0;2.9194,1.5507,0;1.9564,3.4408,0;3.2165,4.0828,0;2.2774,2.8108,0;2.9091,4.9713,0;3.2285,2.5017,0;
Duplicates	DB12926_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12926_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12926_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12926_p7.sdf