CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01641_p7_t0 (1882)

Formula C₁₇H₂₀N₅O₄

MW 358.38

InChIKey JUWJATLABHTRDF-XCIGCJNPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 5

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 -2.5

logP -0.6017

PSA 164.77

MR 98.4955

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.51857

PM7_Total_Energy_ev -4461.51983

PM7_Electronic_Energy_ev -36994.62826

PM7_Dipole_Debye 16.0241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.331

PM7_LUMO_Energy_ev -5.435

PM7_COSMO_Area_square_ang 332.91

PM7_COSMO_Volue_cubic_ang 409.2

PM7_Electron_Affinity_ev 5.435

PM7_Ionization_Energy_ev 11.331

PM7_Energy_Gap_ev 5.896

PM7_Global_Hardness_ev 2.948

PM7_Global_Softness_ev 0.33921302578018997

PM7_Chemical_Potential_ev -8.383

PM7_Electronigativity_ev 8.383

PM7_Back_Donation_Energy_ev -0.737

PM7_Electrophilicity_ev 11.919044945725917

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

SMILES c1cc2c(c(c[nH]2)C=C3C(=O)N(C(=[NH+]3)C(C(C)O)[NH3+])CC(=O)[O-])c(c1)N

Canonical_SMILES OC(=O)Cn1c(=O)/c(=C/c2c[nH]c3c2c(N)ccc3)/[nH]c1[C@H]([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/h2-6,8,15,20,23H,7,18-19H2,1H3,(H,24,25)/p+1/fC17H20N5O4/h19,21H/q+1

InChI_3D 1S/C17H20N5O4/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/h2-6,8,15,20-21,23H,7,18-19H2,1H3,(H,24,25)/p+1/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:m/E:m/rA:46cCCCCCCCCCCCCCCCCCN+NNNN+OOO-OHHHHHHHHHHHHHHHHHHHH/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;s26;s18;s22;/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;4.725,-.8034,0;5.3856,-2.2821,0;3.0028,-1.2636,0;7.4184,-.4809,0;4.5684,-4.3635,0;6.506,-.8902,0;6.0547,-3.0253,0;5.3116,-3.6944,0;4.3894,-2.3858,0;2.6938,1.3169,0;5.5936,-1.2995,0;.8675,-1.4978,0;6.7238,-3.7685,0;4.6188,.1909,0;8.229,-1.0664,0;7.5201,.514,0;5.9806,-4.4376,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.6682,-1.6351,0;4.2338,-3.9919,0;4.9029,-4.7351,0;4.1968,-4.6981,0;6.7106,-1.3464,0;6.3013,-.434,0;6.4263,-2.6908,0;4.977,-3.3228,0;2.8483,1.7924,0;1.3004,-1.748,0;.4343,-1.7476,0;6.3522,-4.103,0;7.0954,-3.4339,0;5.8261,-4.9131,0;4.1394,-2.8189,0;7.0584,-4.1401,0;

Duplicates DB01641_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01641_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01641_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01641_p7_t0.sdf

Formula	C₁₇H₂₀N₅O₄
MW	358.38
InChIKey	JUWJATLABHTRDF-XCIGCJNPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	5
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	-2.5
logP	-0.6017
PSA	164.77
MR	98.4955
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.51857
PM7_Total_Energy_ev	-4461.51983
PM7_Electronic_Energy_ev	-36994.62826
PM7_Dipole_Debye	16.0241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.331
PM7_LUMO_Energy_ev	-5.435
PM7_COSMO_Area_square_ang	332.91
PM7_COSMO_Volue_cubic_ang	409.2
PM7_Electron_Affinity_ev	5.435
PM7_Ionization_Energy_ev	11.331
PM7_Energy_Gap_ev	5.896
PM7_Global_Hardness_ev	2.948
PM7_Global_Softness_ev	0.33921302578018997
PM7_Chemical_Potential_ev	-8.383
PM7_Electronigativity_ev	8.383
PM7_Back_Donation_Energy_ev	-0.737
PM7_Electrophilicity_ev	11.919044945725917
OPENEYE_Name	2-[(4~{Z})-4-[(4-amino-1~{H}-indol-3-yl)methylene]-2-[(1~{R},2~{R})-1-azaniumyl-2-hydroxy-propyl]-5-oxo-imidazol-3-ium-1-yl]acetate
SMILES	c1cc2c(c(c[nH]2)C=C3C(=O)N(C(=[NH+]3)C(C(C)O)[NH3+])CC(=O)[O-])c(c1)N
Canonical_SMILES	OC(=O)Cn1c(=O)/c(=C/c2c[nH]c3c2c(N)ccc3)/[nH]c1[C@H]([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/h2-6,8,15,20,23H,7,18-19H2,1H3,(H,24,25)/p+1/fC17H20N5O4/h19,21H/q+1
InChI_3D	1S/C17H20N5O4/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/h2-6,8,15,20-21,23H,7,18-19H2,1H3,(H,24,25)/p+1/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:m/E:m/rA:46cCCCCCCCCCCCCCCCCCN+NNNN+OOO-OHHHHHHHHHHHHHHHHHHHH/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;s26;s18;s22;/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;4.725,-.8034,0;5.3856,-2.2821,0;3.0028,-1.2636,0;7.4184,-.4809,0;4.5684,-4.3635,0;6.506,-.8902,0;6.0547,-3.0253,0;5.3116,-3.6944,0;4.3894,-2.3858,0;2.6938,1.3169,0;5.5936,-1.2995,0;.8675,-1.4978,0;6.7238,-3.7685,0;4.6188,.1909,0;8.229,-1.0664,0;7.5201,.514,0;5.9806,-4.4376,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.6682,-1.6351,0;4.2338,-3.9919,0;4.9029,-4.7351,0;4.1968,-4.6981,0;6.7106,-1.3464,0;6.3013,-.434,0;6.4263,-2.6908,0;4.977,-3.3228,0;2.8483,1.7924,0;1.3004,-1.748,0;.4343,-1.7476,0;6.3522,-4.103,0;7.0954,-3.4339,0;5.8261,-4.9131,0;4.1394,-2.8189,0;7.0584,-4.1401,0;
Duplicates	DB01641_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01641_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01641_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01641_p7_t0.sdf