CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02356_p0 (2617)

Formula C₁₁H₁₅N₅O₄

MW 281.27

InChIKey ZUHFMWFOPOTPRB-VRWLZDFCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

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 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.78

logP -1.9605

PSA 144.9

MR 74.7517

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.3475

PM7_Total_Energy_ev -3664.84711

PM7_Electronic_Energy_ev -24937.40693

PM7_Dipole_Debye 5.01365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.593

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 282.58

PM7_COSMO_Volue_cubic_ang 321.84

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 9.593

PM7_Energy_Gap_ev 8.558

PM7_Global_Hardness_ev 4.279

PM7_Global_Softness_ev 0.23369946249123627

PM7_Chemical_Potential_ev -5.314

PM7_Electronigativity_ev 5.314

PM7_Back_Donation_Energy_ev -1.06975

PM7_Electrophilicity_ev 3.2996723533535874

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

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

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

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/h14,18H

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)/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:8,1,9,10,2,3,11,4,6,7,5,16,12,14,13,15,20,19,18,17/rA:35cCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/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;s19;s20;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.2089,1.5692,0;-2.5195,2.5198,0;-5.1307,4.7529,0;-3.8307,1.569,0;-1.2577,1.2606,0;-4.5449,3.9424,0;-6.343,2.6874,0;-5.4294,2.2807,0;1.0014,0,0;-3.0196,.9814,0;.5007,1.5426,0;-3.5197,2.5241,0;-5.8361,1.3671,0;-1.9306,3.328,0;-6.1254,4.6508,0;-4.7217,5.6654,0;-7.2566,3.094,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.0804,1.1358,0;-1.1034,1.7361,0;-1.412,.785,0;-4.9501,3.6495,0;-4.1396,4.2353,0;-6.5463,2.2306,0;-6.1397,3.1442,0;-5.2261,2.7375,0;.4999,2.0426,0;-5.5422,.9626,0;-6.3334,1.3148,0;-5.0146,6.0707,0;-7.6611,2.8001,0;

Duplicates DB02356_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02356_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02356_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02356_p0.sdf

Formula	C₁₁H₁₅N₅O₄
MW	281.27
InChIKey	ZUHFMWFOPOTPRB-VRWLZDFCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
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	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.78
logP	-1.9605
PSA	144.9
MR	74.7517
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.3475
PM7_Total_Energy_ev	-3664.84711
PM7_Electronic_Energy_ev	-24937.40693
PM7_Dipole_Debye	5.01365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.593
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	282.58
PM7_COSMO_Volue_cubic_ang	321.84
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	9.593
PM7_Energy_Gap_ev	8.558
PM7_Global_Hardness_ev	4.279
PM7_Global_Softness_ev	0.23369946249123627
PM7_Chemical_Potential_ev	-5.314
PM7_Electronigativity_ev	5.314
PM7_Back_Donation_Energy_ev	-1.06975
PM7_Electrophilicity_ev	3.2996723533535874
OPENEYE_Name	2-[(2~{S})-2-[(1~{R})-1-amino-2-hydroxy-ethyl]-4-(1~{H}-imidazol-5-ylmethyl)-5-oxo-2~{H}-imidazol-1-yl]acetic acid
SMILES	c1c([nH]cn1)CC2=NC(N(C2=O)CC(=O)O)C(CO)N
Canonical_SMILES	OC[C@@H]([C@H]1N=C(C(=O)N1CC(=O)O)Cc1cnc[nH]1)N
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/h14,18H
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)/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:8,1,9,10,2,3,11,4,6,7,5,16,12,14,13,15,20,19,18,17/rA:35cCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/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;s19;s20;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.2089,1.5692,0;-2.5195,2.5198,0;-5.1307,4.7529,0;-3.8307,1.569,0;-1.2577,1.2606,0;-4.5449,3.9424,0;-6.343,2.6874,0;-5.4294,2.2807,0;1.0014,0,0;-3.0196,.9814,0;.5007,1.5426,0;-3.5197,2.5241,0;-5.8361,1.3671,0;-1.9306,3.328,0;-6.1254,4.6508,0;-4.7217,5.6654,0;-7.2566,3.094,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.0804,1.1358,0;-1.1034,1.7361,0;-1.412,.785,0;-4.9501,3.6495,0;-4.1396,4.2353,0;-6.5463,2.2306,0;-6.1397,3.1442,0;-5.2261,2.7375,0;.4999,2.0426,0;-5.5422,.9626,0;-6.3334,1.3148,0;-5.0146,6.0707,0;-7.6611,2.8001,0;
Duplicates	DB02356_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02356_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02356_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02356_p0.sdf