CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06575_p7 (5924)

Formula C₁₅H₂₅N₆O₄

MW 353.4

InChIKey ATSZELKUSAREPW-ROYWDYPLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.99

logP -0.9087

PSA 163.76

MR 93.49

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.44333

PM7_Total_Energy_ev -4472.53002

PM7_Electronic_Energy_ev -38137.16861

PM7_Dipole_Debye 5.50221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.089

PM7_LUMO_Energy_ev -3.333

PM7_COSMO_Area_square_ang 335.95

PM7_COSMO_Volue_cubic_ang 413.5

PM7_Electron_Affinity_ev 3.333

PM7_Ionization_Energy_ev 12.089

PM7_Energy_Gap_ev 8.756

PM7_Global_Hardness_ev 4.378

PM7_Global_Softness_ev 0.2284148012791229

PM7_Chemical_Potential_ev -7.711

PM7_Electronigativity_ev 7.711

PM7_Back_Donation_Energy_ev -1.0945

PM7_Electrophilicity_ev 6.790717336683417

OPENEYE_Name [(1~{S})-1-[(3~{R})-3-[(2-amino-6-oxo-1~{H}-purin-9-yl)methyl]-4-hydroxy-butoxy]carbonyl-2-methyl-propyl]ammonium

SMILES c1nc2c(n1CC(CCOC(=O)C(C(C)C)[NH3+])CO)nc([nH]c2=O)N

Canonical_SMILES OC[C@@H](Cn1cnc2c1nc(N)[nH]c2=O)CCOC(=O)[C@H](C(C)C)[NH3+]

InChI 1/C15H24N6O4/c1-8(2)10(16)14(24)25-4-3-9(6-22)5-21-7-18-11-12(21)19-15(17)20-13(11)23/h7-10,22H,3-6,16H2,1-2H3,(H3,17,19,20,23)/p+1/fC15H25N6O4/h16,20H,17H2/q+1

InChI_3D 1S/C15H24N6O4/c1-8(2)10(16)14(24)25-4-3-9(6-22)5-21-7-18-11-12(21)19-15(17)20-13(11)23/h7-10,22H,3-6,16H2,1-2H3,(H3,17,19,20,23)/p+1/t9-,10+/m1/s1

AuxInfo 1/1/N:7,8,9,11,10,12,1,14,15,13,2,3,4,6,5,21,20,16,17,19,18,24,22,23,25/E:(1,2)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;;s9;;s6;s7s8s13;s9s10s12;d1s2;s3d5;s1s3s10;s4s5;s5;s13;d4;d6;s12;s6s11;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s20;s20;s21;s21;s24;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;6.0401,-3.4707,0;7.6332,-1.9017,0;6.3732,-1.2596,0;3.3948,-3.4195,0;2.1348,-2.7774,0;4.3459,-3.1105,0;2.7527,-4.6795,0;6.9911,-3.1617,0;6.6822,-2.2107,0;2.4437,-3.7284,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;7.3001,-4.1128,0;0,1,0;5.8321,-4.4488,0;3.0617,-5.6306,0;5.297,-2.8015,0;2.9178,-1.0115,0;7.7877,-2.3772,0;7.4788,-1.4261,0;8.1088,-1.7472,0;6.8487,-1.1051,0;5.8977,-1.4141,0;6.2187,-.784,0;3.2403,-2.9439,0;3.5493,-3.895,0;1.6592,-2.9319,0;2.6103,-2.6229,0;4.5004,-3.586,0;4.1914,-2.635,0;2.2772,-4.834,0;3.2282,-4.525,0;7.4667,-3.0072,0;6.2066,-2.3651,0;1.9682,-3.8829,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;7.7756,-3.9583,0;6.8246,-4.2673,0;2.7271,-6.0021,0;7.4546,-4.5883,0;

Duplicates DB06575_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06575_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06575_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06575_p7.sdf

Formula	C₁₅H₂₅N₆O₄
MW	353.4
InChIKey	ATSZELKUSAREPW-ROYWDYPLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.99
logP	-0.9087
PSA	163.76
MR	93.49
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.44333
PM7_Total_Energy_ev	-4472.53002
PM7_Electronic_Energy_ev	-38137.16861
PM7_Dipole_Debye	5.50221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.089
PM7_LUMO_Energy_ev	-3.333
PM7_COSMO_Area_square_ang	335.95
PM7_COSMO_Volue_cubic_ang	413.5
PM7_Electron_Affinity_ev	3.333
PM7_Ionization_Energy_ev	12.089
PM7_Energy_Gap_ev	8.756
PM7_Global_Hardness_ev	4.378
PM7_Global_Softness_ev	0.2284148012791229
PM7_Chemical_Potential_ev	-7.711
PM7_Electronigativity_ev	7.711
PM7_Back_Donation_Energy_ev	-1.0945
PM7_Electrophilicity_ev	6.790717336683417
OPENEYE_Name	[(1~{S})-1-[(3~{R})-3-[(2-amino-6-oxo-1~{H}-purin-9-yl)methyl]-4-hydroxy-butoxy]carbonyl-2-methyl-propyl]ammonium
SMILES	c1nc2c(n1CC(CCOC(=O)C(C(C)C)[NH3+])CO)nc([nH]c2=O)N
Canonical_SMILES	OC[C@@H](Cn1cnc2c1nc(N)[nH]c2=O)CCOC(=O)[C@H](C(C)C)[NH3+]
InChI	1/C15H24N6O4/c1-8(2)10(16)14(24)25-4-3-9(6-22)5-21-7-18-11-12(21)19-15(17)20-13(11)23/h7-10,22H,3-6,16H2,1-2H3,(H3,17,19,20,23)/p+1/fC15H25N6O4/h16,20H,17H2/q+1
InChI_3D	1S/C15H24N6O4/c1-8(2)10(16)14(24)25-4-3-9(6-22)5-21-7-18-11-12(21)19-15(17)20-13(11)23/h7-10,22H,3-6,16H2,1-2H3,(H3,17,19,20,23)/p+1/t9-,10+/m1/s1
AuxInfo	1/1/N:7,8,9,11,10,12,1,14,15,13,2,3,4,6,5,21,20,16,17,19,18,24,22,23,25/E:(1,2)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;;s9;;s6;s7s8s13;s9s10s12;d1s2;s3d5;s1s3s10;s4s5;s5;s13;d4;d6;s12;s6s11;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s20;s20;s21;s21;s24;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;6.0401,-3.4707,0;7.6332,-1.9017,0;6.3732,-1.2596,0;3.3948,-3.4195,0;2.1348,-2.7774,0;4.3459,-3.1105,0;2.7527,-4.6795,0;6.9911,-3.1617,0;6.6822,-2.2107,0;2.4437,-3.7284,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;7.3001,-4.1128,0;0,1,0;5.8321,-4.4488,0;3.0617,-5.6306,0;5.297,-2.8015,0;2.9178,-1.0115,0;7.7877,-2.3772,0;7.4788,-1.4261,0;8.1088,-1.7472,0;6.8487,-1.1051,0;5.8977,-1.4141,0;6.2187,-.784,0;3.2403,-2.9439,0;3.5493,-3.895,0;1.6592,-2.9319,0;2.6103,-2.6229,0;4.5004,-3.586,0;4.1914,-2.635,0;2.2772,-4.834,0;3.2282,-4.525,0;7.4667,-3.0072,0;6.2066,-2.3651,0;1.9682,-3.8829,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;7.7756,-3.9583,0;6.8246,-4.2673,0;2.7271,-6.0021,0;7.4546,-4.5883,0;
Duplicates	DB06575_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06575_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06575_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06575_p7.sdf