CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02356_p7 (2618)

Formula C₁₁H₁₅N₅O₄

MW 281.27

InChIKey ZUHFMWFOPOTPRB-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.07

logP -3.3776

PSA 146.52

MR 76.0094

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.55772

PM7_Total_Energy_ev -3663.98738

PM7_Electronic_Energy_ev -25715.10634

PM7_Dipole_Debye 14.12838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -1.275

PM7_COSMO_Area_square_ang 268.05

PM7_COSMO_Volue_cubic_ang 316.92

PM7_Electron_Affinity_ev 1.275

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -5.176

PM7_Electronigativity_ev 5.176

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 3.433860035888234

OPENEYE_Name 2-[(2~{S})-2-[(1~{R})-1-azaniumyl-2-hydroxy-ethyl]-4-(1~{H}-imidazol-5-ylmethyl)-5-oxo-2~{H}-imidazol-1-yl]acetate

SMILES c1c([nH]cn1)CC2=NC(N(C2=O)CC(=O)[O-])C(CO)[NH3+]

Canonical_SMILES OC[C@@H]([C@H]1N=C(C(=O)N1CC(=O)O)Cc1cnc[nH]1)[NH3+]

InChI 1/C11H15N5O4/c12-7(4-17)10-15-8(1-6-2-13-5-14-6)11(20)16(10)3-9(18)19/h2,5,7,10,17H,1,3-4,12H2,(H,13,14)(H,18,19)/f/h12,14H

InChI_3D 1S/C11H15N5O4/c12-7(4-17)10-15-8(1-6-2-13-5-14-6)11(20)16(10)3-9(18)19/h2,5,7,10,17H,1,3-4,12H2,(H,13,14)(H,18,19)/p+1/t7-,10-/m0/s1

AuxInfo 1/1/N:8,1,9,10,2,3,11,4,6,7,5,16,12,14,13,15,20,18,19,17/E:(18,19)/F:m/E:m/rA:35cCCCCCCCCCCCNNNNN+OOO-OHHHHHHHHHHHHHHH/rB:;d1;;s4;;;s3s4;s6;;s7s10;s1d2;d4s7;s2s3;s5s7s9;s11;d5;d6;s6;s10;s1;s2;s7;s8;s8;s9;s9;s10;s10;s11;s14;s16;s16;s20;s16;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.2089,1.5692,0;-3.0184,.9822,0;-5.7308,.9417,0;-3.5216,2.5216,0;-1.2577,1.2606,0;-4.7807,1.2538,0;-3.2343,5.2566,0;-3.3388,4.2621,0;1.0014,0,0;-2.5199,2.5211,0;.5007,1.5426,0;-3.8307,1.5659,0;-2.3442,4.1576,0;-3.0163,-.0178,0;-6.4761,1.6084,0;-5.9355,-.0371,0;-3.1298,6.2511,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.0107,2.6252,0;-1.412,.785,0;-1.1034,1.7361,0;-4.9368,1.7289,0;-4.6247,.7788,0;-2.737,5.2044,0;-3.7316,5.3088,0;-3.836,4.3143,0;.4999,2.0426,0;-2.3965,3.6603,0;-2.292,4.6549,0;-2.6731,6.4545,0;-1.847,4.1054,0;

Duplicates DB02356_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02356_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02356_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02356_p7.sdf

Formula	C₁₁H₁₅N₅O₄
MW	281.27
InChIKey	ZUHFMWFOPOTPRB-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.07
logP	-3.3776
PSA	146.52
MR	76.0094
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.55772
PM7_Total_Energy_ev	-3663.98738
PM7_Electronic_Energy_ev	-25715.10634
PM7_Dipole_Debye	14.12838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-1.275
PM7_COSMO_Area_square_ang	268.05
PM7_COSMO_Volue_cubic_ang	316.92
PM7_Electron_Affinity_ev	1.275
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-5.176
PM7_Electronigativity_ev	5.176
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	3.433860035888234
OPENEYE_Name	2-[(2~{S})-2-[(1~{R})-1-azaniumyl-2-hydroxy-ethyl]-4-(1~{H}-imidazol-5-ylmethyl)-5-oxo-2~{H}-imidazol-1-yl]acetate
SMILES	c1c([nH]cn1)CC2=NC(N(C2=O)CC(=O)[O-])C(CO)[NH3+]
Canonical_SMILES	OC[C@@H]([C@H]1N=C(C(=O)N1CC(=O)O)Cc1cnc[nH]1)[NH3+]
InChI	1/C11H15N5O4/c12-7(4-17)10-15-8(1-6-2-13-5-14-6)11(20)16(10)3-9(18)19/h2,5,7,10,17H,1,3-4,12H2,(H,13,14)(H,18,19)/f/h12,14H
InChI_3D	1S/C11H15N5O4/c12-7(4-17)10-15-8(1-6-2-13-5-14-6)11(20)16(10)3-9(18)19/h2,5,7,10,17H,1,3-4,12H2,(H,13,14)(H,18,19)/p+1/t7-,10-/m0/s1
AuxInfo	1/1/N:8,1,9,10,2,3,11,4,6,7,5,16,12,14,13,15,20,18,19,17/E:(18,19)/F:m/E:m/rA:35cCCCCCCCCCCCNNNNN+OOO-OHHHHHHHHHHHHHHH/rB:;d1;;s4;;;s3s4;s6;;s7s10;s1d2;d4s7;s2s3;s5s7s9;s11;d5;d6;s6;s10;s1;s2;s7;s8;s8;s9;s9;s10;s10;s11;s14;s16;s16;s20;s16;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.2089,1.5692,0;-3.0184,.9822,0;-5.7308,.9417,0;-3.5216,2.5216,0;-1.2577,1.2606,0;-4.7807,1.2538,0;-3.2343,5.2566,0;-3.3388,4.2621,0;1.0014,0,0;-2.5199,2.5211,0;.5007,1.5426,0;-3.8307,1.5659,0;-2.3442,4.1576,0;-3.0163,-.0178,0;-6.4761,1.6084,0;-5.9355,-.0371,0;-3.1298,6.2511,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.0107,2.6252,0;-1.412,.785,0;-1.1034,1.7361,0;-4.9368,1.7289,0;-4.6247,.7788,0;-2.737,5.2044,0;-3.7316,5.3088,0;-3.836,4.3143,0;.4999,2.0426,0;-2.3965,3.6603,0;-2.292,4.6549,0;-2.6731,6.4545,0;-1.847,4.1054,0;
Duplicates	DB02356_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02356_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02356_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02356_p7.sdf