CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01641_p0_t1 (1881)

Formula C₁₇H₁₉N₅O₄

MW 357.37

InChIKey JZTRRIVJWSYNTG-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP -1.5346

PSA 164.77

MR 98.6765

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.39514

PM7_Total_Energy_ev -4455.1139

PM7_Electronic_Energy_ev -35727.40967

PM7_Dipole_Debye 12.37247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.417

PM7_LUMO_Energy_ev -1.338

PM7_COSMO_Area_square_ang 338.97

PM7_COSMO_Volue_cubic_ang 399.91

PM7_Electron_Affinity_ev 1.338

PM7_Ionization_Energy_ev 8.417

PM7_Energy_Gap_ev 7.079

PM7_Global_Hardness_ev 3.5395

PM7_Global_Softness_ev 0.28252578047746857

PM7_Chemical_Potential_ev -4.8775

PM7_Electronigativity_ev 4.8775

PM7_Back_Donation_Energy_ev -0.884875

PM7_Electrophilicity_ev 3.3606450416725524

OPENEYE_Name 2-[(2~{Z},4~{Z})-4-[(4-amino-1~{H}-indol-3-yl)methylene]-2-[(2~{R})-1-azaniumyl-2-hydroxy-propylidene]-5-oxo-imidazolidin-1-yl]acetate

SMILES c1cc2c(c(c[nH]2)C=c3c(=O)n(c(=C(C(C)O)[NH3+])[nH]3)CC(=O)[O-])c(c1)N

Canonical_SMILES OC(=O)Cn1c(=O)/c(=C/c2c[nH]c3c2c(N)ccc3)/[nH]/c/1=C([C@H](O)C)/[NH3+]

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/h2-6,8,20-21,23H,7,18-19H2,1H3,(H,24,25)/f/h19H

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/h2-6,8,20-21,23H,7,18-19H2,1H3,(H,24,25)/p+1/b12-5-,16-15-/t8-/m1/s1

AuxInfo 1/1/N:15,1,3,2,12,4,16,17,6,8,7,9,14,5,13,11,10,21,22,18,19,20,26,23,25,24/E:(24,25)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNNN+O-OOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s9;;s6w9;w11;;;s14;s13s15;s4s7;s9s11;s10s11s16;s8;s13;s14;d10;d14;s17;s1;s2;s3;s4;s12;s15;s15;s15;s16;s16;s17;s18;s19;s21;s21;s22;s22;s22;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;6.5075,-.8958,0;6.718,-3.775,0;8.1255,-2.0715,0;6.0511,-3.0299,0;7.3165,-1.4836,0;2.6938,1.3169,0;4.726,-.8025,0;5.3841,-2.2848,0;.8675,-1.4978,0;6.6121,.0987,0;6.4062,-4.7251,0;3.8873,-3.2497,0;7.6968,-3.5699,0;7.9043,-.6747,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.6682,-1.6351,0;8.4194,-1.667,0;7.8315,-2.476,0;8.5299,-2.3654,0;6.4236,-2.6964,0;5.6785,-3.3634,0;7.0226,-1.8881,0;2.8483,1.7924,0;4.6739,-.3052,0;1.3004,-1.748,0;.4343,-1.7476,0;7.1093,.0464,0;6.1148,.151,0;6.6643,.596,0;8.4015,-.7269,0;

Duplicates DB01641_p0_t1;DB01641_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01641_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01641_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01641_p0_t1.sdf

Formula	C₁₇H₁₉N₅O₄
MW	357.37
InChIKey	JZTRRIVJWSYNTG-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	-1.5346
PSA	164.77
MR	98.6765
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.39514
PM7_Total_Energy_ev	-4455.1139
PM7_Electronic_Energy_ev	-35727.40967
PM7_Dipole_Debye	12.37247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.417
PM7_LUMO_Energy_ev	-1.338
PM7_COSMO_Area_square_ang	338.97
PM7_COSMO_Volue_cubic_ang	399.91
PM7_Electron_Affinity_ev	1.338
PM7_Ionization_Energy_ev	8.417
PM7_Energy_Gap_ev	7.079
PM7_Global_Hardness_ev	3.5395
PM7_Global_Softness_ev	0.28252578047746857
PM7_Chemical_Potential_ev	-4.8775
PM7_Electronigativity_ev	4.8775
PM7_Back_Donation_Energy_ev	-0.884875
PM7_Electrophilicity_ev	3.3606450416725524
OPENEYE_Name	2-[(2~{Z},4~{Z})-4-[(4-amino-1~{H}-indol-3-yl)methylene]-2-[(2~{R})-1-azaniumyl-2-hydroxy-propylidene]-5-oxo-imidazolidin-1-yl]acetate
SMILES	c1cc2c(c(c[nH]2)C=c3c(=O)n(c(=C(C(C)O)[NH3+])[nH]3)CC(=O)[O-])c(c1)N
Canonical_SMILES	OC(=O)Cn1c(=O)/c(=C/c2c[nH]c3c2c(N)ccc3)/[nH]/c/1=C([C@H](O)C)/[NH3+]
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/h2-6,8,20-21,23H,7,18-19H2,1H3,(H,24,25)/f/h19H
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/h2-6,8,20-21,23H,7,18-19H2,1H3,(H,24,25)/p+1/b12-5-,16-15-/t8-/m1/s1
AuxInfo	1/1/N:15,1,3,2,12,4,16,17,6,8,7,9,14,5,13,11,10,21,22,18,19,20,26,23,25,24/E:(24,25)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNNN+O-OOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s9;;s6w9;w11;;;s14;s13s15;s4s7;s9s11;s10s11s16;s8;s13;s14;d10;d14;s17;s1;s2;s3;s4;s12;s15;s15;s15;s16;s16;s17;s18;s19;s21;s21;s22;s22;s22;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;6.5075,-.8958,0;6.718,-3.775,0;8.1255,-2.0715,0;6.0511,-3.0299,0;7.3165,-1.4836,0;2.6938,1.3169,0;4.726,-.8025,0;5.3841,-2.2848,0;.8675,-1.4978,0;6.6121,.0987,0;6.4062,-4.7251,0;3.8873,-3.2497,0;7.6968,-3.5699,0;7.9043,-.6747,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.6682,-1.6351,0;8.4194,-1.667,0;7.8315,-2.476,0;8.5299,-2.3654,0;6.4236,-2.6964,0;5.6785,-3.3634,0;7.0226,-1.8881,0;2.8483,1.7924,0;4.6739,-.3052,0;1.3004,-1.748,0;.4343,-1.7476,0;7.1093,.0464,0;6.1148,.151,0;6.6643,.596,0;8.4015,-.7269,0;
Duplicates	DB01641_p0_t1;DB01641_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01641_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01641_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01641_p0_t1.sdf