CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04218_p7 (4529)

Formula C₁₁H₁₅N₄O₄

MW 267.26

InChIKey NVUDDRWKCUAERS-CMQHNXNQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.43

logP -1.3747

PSA 127.9

MR 65.7735

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.13562

PM7_Total_Energy_ev -3471.54751

PM7_Electronic_Energy_ev -23664.16912

PM7_Dipole_Debye 6.2848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.592

PM7_LUMO_Energy_ev -4.651

PM7_COSMO_Area_square_ang 265.04

PM7_COSMO_Volue_cubic_ang 291.21

PM7_Electron_Affinity_ev 4.651

PM7_Ionization_Energy_ev 12.592

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -8.6215

PM7_Electronigativity_ev 8.6215

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 9.360315105150486

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-(7-aminoimidazo[4,5-b]pyridin-4-ium-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1c[nH+]c2c(c1N)ncn2C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH+]ccc2N

InChI 1/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/p+1/fC11H15N4O4/h13H,12H2/q+1

InChI_3D 1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/p+1/t6-,8-,9-,11-/m1/s1

AuxInfo 1/1/N:1,2,11,3,5,9,4,7,8,6,10,15,12,13,14,19,17,18,16/F:m/rA:34cCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHH/rB:d1;;;s1d4;s4;;s7;s7;s8;s9;s2d6;d3s4;s3s6s10;s5;s9s10;s7;s8;s11;s1;s2;s3;s7;s8;s9;s10;s11;s11;s15;s15;s17;s18;s19;s12;/rC:;0,1.0058,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;1.736,1.0058,0;4.0883,3.473,0;3.1089,3.2638,0;4.5869,2.6063,0;3.0029,2.2678,0;5.7611,1.3086,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;.8674,-1.4979,0;3.9209,1.8598,0;3.5473,5.1373,0;1.3589,3.2648,0;6.432,.5671,0;-.4327,-.2506,0;-.4337,1.2545,0;3.7858,.5022,0;4.5452,3.6761,0;3.0565,3.761,0;4.9913,2.9003,0;2.5139,2.3721,0;6.1318,1.6441,0;5.3903,.9731,0;1.3003,-1.7481,0;.4343,-1.7477,0;3.8818,5.5089,0;1.1092,3.698,0;6.9208,.6723,0;.868,2.0137,0;

Duplicates DB04218_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04218_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04218_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04218_p7.sdf

Formula	C₁₁H₁₅N₄O₄
MW	267.26
InChIKey	NVUDDRWKCUAERS-CMQHNXNQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.43
logP	-1.3747
PSA	127.9
MR	65.7735
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.13562
PM7_Total_Energy_ev	-3471.54751
PM7_Electronic_Energy_ev	-23664.16912
PM7_Dipole_Debye	6.2848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.592
PM7_LUMO_Energy_ev	-4.651
PM7_COSMO_Area_square_ang	265.04
PM7_COSMO_Volue_cubic_ang	291.21
PM7_Electron_Affinity_ev	4.651
PM7_Ionization_Energy_ev	12.592
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-8.6215
PM7_Electronigativity_ev	8.6215
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	9.360315105150486
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-(7-aminoimidazo[4,5-b]pyridin-4-ium-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1c[nH+]c2c(c1N)ncn2C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH+]ccc2N
InChI	1/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/p+1/fC11H15N4O4/h13H,12H2/q+1
InChI_3D	1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/p+1/t6-,8-,9-,11-/m1/s1
AuxInfo	1/1/N:1,2,11,3,5,9,4,7,8,6,10,15,12,13,14,19,17,18,16/F:m/rA:34cCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHH/rB:d1;;;s1d4;s4;;s7;s7;s8;s9;s2d6;d3s4;s3s6s10;s5;s9s10;s7;s8;s11;s1;s2;s3;s7;s8;s9;s10;s11;s11;s15;s15;s17;s18;s19;s12;/rC:;0,1.0058,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;1.736,1.0058,0;4.0883,3.473,0;3.1089,3.2638,0;4.5869,2.6063,0;3.0029,2.2678,0;5.7611,1.3086,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;.8674,-1.4979,0;3.9209,1.8598,0;3.5473,5.1373,0;1.3589,3.2648,0;6.432,.5671,0;-.4327,-.2506,0;-.4337,1.2545,0;3.7858,.5022,0;4.5452,3.6761,0;3.0565,3.761,0;4.9913,2.9003,0;2.5139,2.3721,0;6.1318,1.6441,0;5.3903,.9731,0;1.3003,-1.7481,0;.4343,-1.7477,0;3.8818,5.5089,0;1.1092,3.698,0;6.9208,.6723,0;.868,2.0137,0;
Duplicates	DB04218_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04218_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04218_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04218_p7.sdf