CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04666_p0_t0 (4981)

Formula C₁₇H₂₂N₄O₄

MW 346.39

InChIKey WMFQEYFPYHFWRF-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 4

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 -2.67

logP 1.2888

PSA 142.24

MR 100.914

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.40157

PM7_Total_Energy_ev -4310.213

PM7_Electronic_Energy_ev -33153.84256

PM7_Dipole_Debye 1.9529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 370.34

PM7_COSMO_Volue_cubic_ang 423.45

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 7.641

PM7_Global_Hardness_ev 3.8205

PM7_Global_Softness_ev 0.261745844784714

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -0.955125

PM7_Electrophilicity_ev 3.372706746499149

OPENEYE_Name 2-[(4~{Z})-2-[(1~{S})-1,5-diaminopentyl]-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-1-yl]acetic acid

SMILES c1cc(ccc1C=C2C(=O)N(C(=N2)C(CCCCN)N)CC(=O)O)O

Canonical_SMILES NCCCC[C@@H](C1=N/C(=Cc2ccc(cc2)O)/C(=O)N1CC(=O)O)N

InChI 1/C17H22N4O4/c18-8-2-1-3-13(19)16-20-14(17(25)21(16)10-15(23)24)9-11-4-6-12(22)7-5-11/h4-7,9,13,22H,1-3,8,10,18-19H2,(H,23,24)/f/h23H

InChI_3D 1S/C17H22N4O4/c18-8-2-1-3-13(19)16-20-14(17(25)21(16)10-15(23)24)9-11-4-6-12(22)7-5-11/h4-7,9,13,22H,1-3,8,10,18-19H2,(H,23,24)/b14-9-/t13-/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,16,10,12,5,6,17,7,11,9,8,20,21,18,19,24,23,25,22/E:(4,5)(6,7)(23,24)/F:13,14,15,1,2,3,4,16,10,12,5,6,17,7,11,9,8,20,21,18,19,24,25,23,22/E:(4,5)(6,7)/rA:47cCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;;s11;;s13;s13;s14;s9s15;s7d9;s8s9s12;s16;s17;d8;d11;s6;s11;s1;s2;s3;s4;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s20;s21;s21;s24;s25;/rC:-.7746,-2.5289,0;.8114,-1.8253,0;-.3669,-3.4477,0;1.219,-2.7441,0;-.1833,-1.7223,0;.6319,-3.56,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;.4976,3.5426,0;.4992,2.5426,0;4.1675,1.8752,0;5.119,2.1829,0;3.216,1.5674,0;6.0704,2.4907,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;7.0219,2.7984,0;2.5723,.3082,0;-1.2577,1.2606,0;1.3629,4.0439,0;1.0375,-4.4741,0;-.3691,4.0413,0;-1.2717,-2.4752,0;1.1052,-1.4207,0;-.6625,-3.851,0;1.7164,-2.7956,0;-1.086,-.7553,0;.9992,2.5434,0;-.0008,2.5418,0;4.0136,2.3509,0;4.3214,1.3994,0;5.2728,1.7072,0;4.9651,2.6587,0;3.0622,2.0431,0;3.3699,1.0917,0;6.2243,2.0149,0;5.9166,2.9664,0;2.1107,1.7354,0;7.393,2.4634,0;7.1265,3.2874,0;2.2373,-.0629,0;3.0613,.2036,0;.743,-4.8782,0;-.3699,4.5413,0;

Duplicates DB04666_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04666_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04666_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04666_p0_t0.sdf

Formula	C₁₇H₂₂N₄O₄
MW	346.39
InChIKey	WMFQEYFPYHFWRF-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	4
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	-2.67
logP	1.2888
PSA	142.24
MR	100.914
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.40157
PM7_Total_Energy_ev	-4310.213
PM7_Electronic_Energy_ev	-33153.84256
PM7_Dipole_Debye	1.9529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	370.34
PM7_COSMO_Volue_cubic_ang	423.45
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	7.641
PM7_Global_Hardness_ev	3.8205
PM7_Global_Softness_ev	0.261745844784714
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-0.955125
PM7_Electrophilicity_ev	3.372706746499149
OPENEYE_Name	2-[(4~{Z})-2-[(1~{S})-1,5-diaminopentyl]-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-1-yl]acetic acid
SMILES	c1cc(ccc1C=C2C(=O)N(C(=N2)C(CCCCN)N)CC(=O)O)O
Canonical_SMILES	NCCCC[C@@H](C1=N/C(=Cc2ccc(cc2)O)/C(=O)N1CC(=O)O)N
InChI	1/C17H22N4O4/c18-8-2-1-3-13(19)16-20-14(17(25)21(16)10-15(23)24)9-11-4-6-12(22)7-5-11/h4-7,9,13,22H,1-3,8,10,18-19H2,(H,23,24)/f/h23H
InChI_3D	1S/C17H22N4O4/c18-8-2-1-3-13(19)16-20-14(17(25)21(16)10-15(23)24)9-11-4-6-12(22)7-5-11/h4-7,9,13,22H,1-3,8,10,18-19H2,(H,23,24)/b14-9-/t13-/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,16,10,12,5,6,17,7,11,9,8,20,21,18,19,24,23,25,22/E:(4,5)(6,7)(23,24)/F:13,14,15,1,2,3,4,16,10,12,5,6,17,7,11,9,8,20,21,18,19,24,25,23,22/E:(4,5)(6,7)/rA:47cCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;;s11;;s13;s13;s14;s9s15;s7d9;s8s9s12;s16;s17;d8;d11;s6;s11;s1;s2;s3;s4;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s20;s21;s21;s24;s25;/rC:-.7746,-2.5289,0;.8114,-1.8253,0;-.3669,-3.4477,0;1.219,-2.7441,0;-.1833,-1.7223,0;.6319,-3.56,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;.4976,3.5426,0;.4992,2.5426,0;4.1675,1.8752,0;5.119,2.1829,0;3.216,1.5674,0;6.0704,2.4907,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;7.0219,2.7984,0;2.5723,.3082,0;-1.2577,1.2606,0;1.3629,4.0439,0;1.0375,-4.4741,0;-.3691,4.0413,0;-1.2717,-2.4752,0;1.1052,-1.4207,0;-.6625,-3.851,0;1.7164,-2.7956,0;-1.086,-.7553,0;.9992,2.5434,0;-.0008,2.5418,0;4.0136,2.3509,0;4.3214,1.3994,0;5.2728,1.7072,0;4.9651,2.6587,0;3.0622,2.0431,0;3.3699,1.0917,0;6.2243,2.0149,0;5.9166,2.9664,0;2.1107,1.7354,0;7.393,2.4634,0;7.1265,3.2874,0;2.2373,-.0629,0;3.0613,.2036,0;.743,-4.8782,0;-.3699,4.5413,0;
Duplicates	DB04666_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04666_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04666_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04666_p0_t0.sdf