CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03914_p0_t1 (4208)

Formula C₁₇H₁₈N₄O₄

MW 342.35

InChIKey UAZQWEGKQCBWPC-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP -1.698

PSA 138.75

MR 94.2721

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.47794

PM7_Total_Energy_ev -4255.12344

PM7_Electronic_Energy_ev -32957.25952

PM7_Dipole_Debye 13.54672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -1.298

PM7_COSMO_Area_square_ang 333.76

PM7_COSMO_Volue_cubic_ang 385.83

PM7_Electron_Affinity_ev 1.298

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -5.001

PM7_Electronigativity_ev 5.001

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 3.376991763435053

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

SMILES c1ccc2c(c1)c(c[nH]2)C=c3c(=O)n(c(=C(C(C)O)[NH3+])[nH]3)CC(=O)[O-]

Canonical_SMILES OC(=O)Cn1c(=O)/c(=C/c2c[nH]c3c2cccc3)/[nH]/c/1=C([C@H](O)C)/[NH3+]

InChI 1/C17H18N4O4/c1-9(22)15(18)16-20-13(17(25)21(16)8-14(23)24)6-10-7-19-12-5-3-2-4-11(10)12/h2-7,9,19-20,22H,8,18H2,1H3,(H,23,24)/f/h18H

InChI_3D 1S/C17H18N4O4/c1-9(22)15(18)16-20-13(17(25)21(16)8-14(23)24)6-10-7-19-12-5-3-2-4-11(10)12/h2-7,9,19-20,22H,8,18H2,1H3,(H,23,24)/p+1/b13-6-,16-15-/t9-/m1/s1

AuxInfo 1/1/N:15,1,2,3,4,12,5,16,17,7,6,8,9,14,13,11,10,21,18,19,20,25,22,24,23/E:(23,24)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;;s7w9;w11;;;s14;s13s15;s5s8;s9s11;s10s11s16;s13;s14;d10;d14;s17;s1;s2;s3;s4;s5;s12;s15;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;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;6.6121,.0987,0;6.4062,-4.7251,0;3.8873,-3.2497,0;7.6968,-3.5699,0;7.9043,-.6747,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;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;6.1148,.151,0;7.1093,.0464,0;6.6643,.596,0;8.4015,-.7269,0;

Duplicates DB03914_p0_t1;DB03914_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03914_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03914_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03914_p0_t1.sdf

Formula	C₁₇H₁₈N₄O₄
MW	342.35
InChIKey	UAZQWEGKQCBWPC-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	-1.698
PSA	138.75
MR	94.2721
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.47794
PM7_Total_Energy_ev	-4255.12344
PM7_Electronic_Energy_ev	-32957.25952
PM7_Dipole_Debye	13.54672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-1.298
PM7_COSMO_Area_square_ang	333.76
PM7_COSMO_Volue_cubic_ang	385.83
PM7_Electron_Affinity_ev	1.298
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-5.001
PM7_Electronigativity_ev	5.001
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	3.376991763435053
OPENEYE_Name	2-[(2~{Z},4~{Z})-2-[(2~{R})-1-azaniumyl-2-hydroxy-propylidene]-4-(1~{H}-indol-3-ylmethylene)-5-oxo-imidazolidin-1-yl]acetate
SMILES	c1ccc2c(c1)c(c[nH]2)C=c3c(=O)n(c(=C(C(C)O)[NH3+])[nH]3)CC(=O)[O-]
Canonical_SMILES	OC(=O)Cn1c(=O)/c(=C/c2c[nH]c3c2cccc3)/[nH]/c/1=C([C@H](O)C)/[NH3+]
InChI	1/C17H18N4O4/c1-9(22)15(18)16-20-13(17(25)21(16)8-14(23)24)6-10-7-19-12-5-3-2-4-11(10)12/h2-7,9,19-20,22H,8,18H2,1H3,(H,23,24)/f/h18H
InChI_3D	1S/C17H18N4O4/c1-9(22)15(18)16-20-13(17(25)21(16)8-14(23)24)6-10-7-19-12-5-3-2-4-11(10)12/h2-7,9,19-20,22H,8,18H2,1H3,(H,23,24)/p+1/b13-6-,16-15-/t9-/m1/s1
AuxInfo	1/1/N:15,1,2,3,4,12,5,16,17,7,6,8,9,14,13,11,10,21,18,19,20,25,22,24,23/E:(23,24)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;;s7w9;w11;;;s14;s13s15;s5s8;s9s11;s10s11s16;s13;s14;d10;d14;s17;s1;s2;s3;s4;s5;s12;s15;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;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;6.6121,.0987,0;6.4062,-4.7251,0;3.8873,-3.2497,0;7.6968,-3.5699,0;7.9043,-.6747,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;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;6.1148,.151,0;7.1093,.0464,0;6.6643,.596,0;8.4015,-.7269,0;
Duplicates	DB03914_p0_t1;DB03914_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03914_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03914_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03914_p0_t1.sdf