CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01641_p0_t0 (1880)

Formula C₁₇H₁₉N₅O₄

MW 357.37

InChIKey JUWJATLABHTRDF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.55

logP 0.7794

PSA 158.03

MR 103.992

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.20289

PM7_Total_Energy_ev -4455.89336

PM7_Electronic_Energy_ev -34659.22652

PM7_Dipole_Debye 2.95407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.962

PM7_LUMO_Energy_ev -1.171

PM7_COSMO_Area_square_ang 357.18

PM7_COSMO_Volue_cubic_ang 409.34

PM7_Electron_Affinity_ev 1.171

PM7_Ionization_Energy_ev 7.962

PM7_Energy_Gap_ev 6.791

PM7_Global_Hardness_ev 3.3955

PM7_Global_Softness_ev 0.2945074363127669

PM7_Chemical_Potential_ev -4.5665

PM7_Electronigativity_ev 4.5665

PM7_Back_Donation_Energy_ev -0.848875

PM7_Electrophilicity_ev 3.0706703357384773

OPENEYE_Name 2-[(4~{Z})-2-[(1~{R},2~{R})-1-amino-2-hydroxy-propyl]-4-[(4-amino-1~{H}-indol-3-yl)methylene]-5-oxo-imidazol-1-yl]acetic acid

SMILES c1cc2c(c(c[nH]2)C=C3C(=O)N(C(=N3)C(C(C)O)N)CC(=O)O)c(c1)N

Canonical_SMILES OC(=O)CN1C(=O)/C(=C/c2c[nH]c3c2c(N)ccc3)/N=C1[C@H]([C@H](O)C)N

InChI 1/C17H19N5O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-6,8,15,20,23H,7,18-19H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C17H19N5O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-6,8,15,20,23H,7,18-19H2,1H3,(H,24,25)/b12-5-/t8-,15+/m1/s1

AuxInfo 1/1/N:14,1,3,2,12,4,15,17,6,8,7,9,13,5,16,11,10,21,22,19,18,20,26,24,25,23/E:(24,25)/F:14,1,3,2,12,4,15,17,6,8,7,9,13,5,16,11,10,21,22,19,18,20,26,25,24,23/rA:45cCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s9;;s6w9;;;s13;s11;s14s16;s9d11;s4s7;s10s11s15;s8;s16;d10;d13;s13;s17;s1;s2;s3;s4;s12;s14;s14;s14;s15;s15;s16;s17;s19;s21;s21;s22;s22;s25;s26;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.9809,-1.4715,0;4.3888,-2.3846,0;5.5939,-1.3025,0;3.0028,-1.2636,0;6.718,-3.775,0;8.3346,-.0824,0;6.0511,-3.0299,0;6.5075,-.8958,0;7.421,-.4891,0;4.726,-.8025,0;2.6938,1.3169,0;5.3841,-2.2848,0;.8675,-1.4978,0;6.1008,.0177,0;3.8873,-3.2497,0;7.6968,-3.5699,0;6.4062,-4.7251,0;7.8277,-1.4027,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.6682,-1.6351,0;8.1313,.3743,0;8.538,-.5392,0;8.7914,.1209,0;6.4236,-2.6964,0;5.6785,-3.3634,0;6.7108,-1.3526,0;7.2177,-.0323,0;2.8483,1.7924,0;1.3004,-1.748,0;.4343,-1.7476,0;5.6035,.07,0;6.3947,.4222,0;6.7397,-5.0977,0;8.325,-1.455,0;

Duplicates DB01641_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01641_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01641_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01641_p0_t0.sdf

Formula	C₁₇H₁₉N₅O₄
MW	357.37
InChIKey	JUWJATLABHTRDF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.55
logP	0.7794
PSA	158.03
MR	103.992
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.20289
PM7_Total_Energy_ev	-4455.89336
PM7_Electronic_Energy_ev	-34659.22652
PM7_Dipole_Debye	2.95407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.962
PM7_LUMO_Energy_ev	-1.171
PM7_COSMO_Area_square_ang	357.18
PM7_COSMO_Volue_cubic_ang	409.34
PM7_Electron_Affinity_ev	1.171
PM7_Ionization_Energy_ev	7.962
PM7_Energy_Gap_ev	6.791
PM7_Global_Hardness_ev	3.3955
PM7_Global_Softness_ev	0.2945074363127669
PM7_Chemical_Potential_ev	-4.5665
PM7_Electronigativity_ev	4.5665
PM7_Back_Donation_Energy_ev	-0.848875
PM7_Electrophilicity_ev	3.0706703357384773
OPENEYE_Name	2-[(4~{Z})-2-[(1~{R},2~{R})-1-amino-2-hydroxy-propyl]-4-[(4-amino-1~{H}-indol-3-yl)methylene]-5-oxo-imidazol-1-yl]acetic acid
SMILES	c1cc2c(c(c[nH]2)C=C3C(=O)N(C(=N3)C(C(C)O)N)CC(=O)O)c(c1)N
Canonical_SMILES	OC(=O)CN1C(=O)/C(=C/c2c[nH]c3c2c(N)ccc3)/N=C1[C@H]([C@H](O)C)N
InChI	1/C17H19N5O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-6,8,15,20,23H,7,18-19H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C17H19N5O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-6,8,15,20,23H,7,18-19H2,1H3,(H,24,25)/b12-5-/t8-,15+/m1/s1
AuxInfo	1/1/N:14,1,3,2,12,4,15,17,6,8,7,9,13,5,16,11,10,21,22,19,18,20,26,24,25,23/E:(24,25)/F:14,1,3,2,12,4,15,17,6,8,7,9,13,5,16,11,10,21,22,19,18,20,26,25,24,23/rA:45cCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s9;;s6w9;;;s13;s11;s14s16;s9d11;s4s7;s10s11s15;s8;s16;d10;d13;s13;s17;s1;s2;s3;s4;s12;s14;s14;s14;s15;s15;s16;s17;s19;s21;s21;s22;s22;s25;s26;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.9809,-1.4715,0;4.3888,-2.3846,0;5.5939,-1.3025,0;3.0028,-1.2636,0;6.718,-3.775,0;8.3346,-.0824,0;6.0511,-3.0299,0;6.5075,-.8958,0;7.421,-.4891,0;4.726,-.8025,0;2.6938,1.3169,0;5.3841,-2.2848,0;.8675,-1.4978,0;6.1008,.0177,0;3.8873,-3.2497,0;7.6968,-3.5699,0;6.4062,-4.7251,0;7.8277,-1.4027,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.6682,-1.6351,0;8.1313,.3743,0;8.538,-.5392,0;8.7914,.1209,0;6.4236,-2.6964,0;5.6785,-3.3634,0;6.7108,-1.3526,0;7.2177,-.0323,0;2.8483,1.7924,0;1.3004,-1.748,0;.4343,-1.7476,0;5.6035,.07,0;6.3947,.4222,0;6.7397,-5.0977,0;8.325,-1.455,0;
Duplicates	DB01641_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01641_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01641_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01641_p0_t0.sdf