CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04666_p7_t0 (4983)

Formula C₁₇H₂₄N₄O₄

MW 348.4

InChIKey WMFQEYFPYHFWRF-KQRVHASFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.96

logP -1.5094

PSA 150.6

MR 96.6747

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 283.18097

PM7_Total_Energy_ev -4320.19128

PM7_Electronic_Energy_ev -34574.21944

PM7_Dipole_Debye 22.45083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.972

PM7_LUMO_Energy_ev -7.921

PM7_COSMO_Area_square_ang 366.69

PM7_COSMO_Volue_cubic_ang 422.83

PM7_Electron_Affinity_ev 7.921

PM7_Ionization_Energy_ev 13.972

PM7_Energy_Gap_ev 6.051

PM7_Global_Hardness_ev 3.0255

PM7_Global_Softness_ev 0.3305238803503553

PM7_Chemical_Potential_ev -10.9465

PM7_Electronigativity_ev 10.9465

PM7_Back_Donation_Energy_ev -0.756375

PM7_Electrophilicity_ev 19.80265447859858

OPENEYE_Name 2-[(4~{Z})-2-[(1~{S})-1,5-bis(azaniumyl)pentyl]-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-3-ium-1-yl]acetate

SMILES c1cc(ccc1C=C2C(=O)N(C(=[NH+]2)C(CCCC[NH3+])[NH3+])CC(=O)[O-])O

Canonical_SMILES [NH3+]CCCC[C@@H](c1[nH]/c(=Cc2ccc(cc2)O)/c(=O)n1CC(=O)O)[NH3+]

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)/p+2/fC17H24N4O4/h18-20H/q+2

InChI_3D 1S/C17H23N4O4/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/h4-7,9,13,20,22H,1-3,8,10,18-19H2,(H,23,24)/p+2/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:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+NN+N+OOOO-HHHHHHHHHHHHHHHHHHHHHHHH/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;s18;s20;s21;/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;2.8801,-.6433,0;3.1878,-1.5947,0;2.5723,.3082,0;3.4956,-2.5462,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.8033,-3.4977,0;3.216,1.5674,0;-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;3.3558,-.4894,0;2.4043,-.7972,0;2.7121,-1.7486,0;3.6636,-1.4409,0;3.0481,.4621,0;2.0966,.1543,0;3.0198,-2.7001,0;3.9713,-2.3923,0;2.1107,1.7354,0;3.3276,-3.6516,0;4.2791,-3.3438,0;3.3699,1.0917,0;3.0622,2.0431,0;.743,-4.8782,0;1.2948,-.4048,0;3.9572,-3.9734,0;3.6918,1.7213,0;

Duplicates DB04666_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04666_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04666_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04666_p7_t0.sdf

Formula	C₁₇H₂₄N₄O₄
MW	348.4
InChIKey	WMFQEYFPYHFWRF-KQRVHASFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.96
logP	-1.5094
PSA	150.6
MR	96.6747
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	283.18097
PM7_Total_Energy_ev	-4320.19128
PM7_Electronic_Energy_ev	-34574.21944
PM7_Dipole_Debye	22.45083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.972
PM7_LUMO_Energy_ev	-7.921
PM7_COSMO_Area_square_ang	366.69
PM7_COSMO_Volue_cubic_ang	422.83
PM7_Electron_Affinity_ev	7.921
PM7_Ionization_Energy_ev	13.972
PM7_Energy_Gap_ev	6.051
PM7_Global_Hardness_ev	3.0255
PM7_Global_Softness_ev	0.3305238803503553
PM7_Chemical_Potential_ev	-10.9465
PM7_Electronigativity_ev	10.9465
PM7_Back_Donation_Energy_ev	-0.756375
PM7_Electrophilicity_ev	19.80265447859858
OPENEYE_Name	2-[(4~{Z})-2-[(1~{S})-1,5-bis(azaniumyl)pentyl]-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-3-ium-1-yl]acetate
SMILES	c1cc(ccc1C=C2C(=O)N(C(=[NH+]2)C(CCCC[NH3+])[NH3+])CC(=O)[O-])O
Canonical_SMILES	[NH3+]CCCC[C@@H](c1[nH]/c(=Cc2ccc(cc2)O)/c(=O)n1CC(=O)O)[NH3+]
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)/p+2/fC17H24N4O4/h18-20H/q+2
InChI_3D	1S/C17H23N4O4/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/h4-7,9,13,20,22H,1-3,8,10,18-19H2,(H,23,24)/p+2/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:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+NN+N+OOOO-HHHHHHHHHHHHHHHHHHHHHHHH/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;s18;s20;s21;/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;2.8801,-.6433,0;3.1878,-1.5947,0;2.5723,.3082,0;3.4956,-2.5462,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.8033,-3.4977,0;3.216,1.5674,0;-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;3.3558,-.4894,0;2.4043,-.7972,0;2.7121,-1.7486,0;3.6636,-1.4409,0;3.0481,.4621,0;2.0966,.1543,0;3.0198,-2.7001,0;3.9713,-2.3923,0;2.1107,1.7354,0;3.3276,-3.6516,0;4.2791,-3.3438,0;3.3699,1.0917,0;3.0622,2.0431,0;.743,-4.8782,0;1.2948,-.4048,0;3.9572,-3.9734,0;3.6918,1.7213,0;
Duplicates	DB04666_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04666_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04666_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04666_p7_t0.sdf