CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05779_p7 (5560)

Formula C₁₆H₁₈N₃O₅

MW 332.34

InChIKey LLEUXCDZPQOJMY-NDYOYNCSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.97

logP 0.146

PSA 147.13

MR 87.4241

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.74616

PM7_Total_Energy_ev -4245.7026

PM7_Electronic_Energy_ev -32870.70018

PM7_Dipole_Debye 7.26826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.915

PM7_LUMO_Energy_ev 1.785

PM7_COSMO_Area_square_ang 305.25

PM7_COSMO_Volue_cubic_ang 381.23

PM7_Electron_Affinity_ev -1.785

PM7_Ionization_Energy_ev 5.915

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -2.065

PM7_Electronigativity_ev 2.065

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 0.5537954545454545

OPENEYE_Name (4~{S})-4-azaniumyl-5-[[(1~{S})-1-carboxylato-2-(1~{H}-indol-3-yl)ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NC(=O)C(CCC(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)[NH3+]

InChI 1/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/p-1/fC16H18N3O5/h17,19H/q-1

InChI_3D 1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/p+1/t11-,13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,14,13,12,5,7,6,15,8,16,10,9,11,18,17,19,21,23,20,22,24/E:(20,21)(23,24)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNN+NOOOO-O-HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;s7;s10;s13;s9s14;s11s12;s5s8;s15;s9s16;d9;d10;d11;s10;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s18;/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;4.5988,-3.3737,0;7.761,-3.3978,0;2.3607,-2.5236,0;3.0028,-1.2636,0;6.81,-3.7068,0;5.8589,-4.0158,0;4.9078,-4.3247,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.9567,-4.6337,0;3.6207,-3.1657,0;5.268,-2.6306,0;8.5041,-4.067,0;1.6176,-1.8544,0;7.969,-2.4197,0;2.1527,-3.5018,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.9644,-4.1823,0;6.6555,-3.2313,0;6.0134,-4.4913,0;5.7044,-3.5402,0;5.0623,-4.8003,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.8023,-4.1582,0;4.1112,-5.1093,0;3.2861,-3.5373,0;3.4812,-4.7882,0;

Duplicates DB05779_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05779_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05779_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05779_p7.sdf

Formula	C₁₆H₁₈N₃O₅
MW	332.34
InChIKey	LLEUXCDZPQOJMY-NDYOYNCSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.97
logP	0.146
PSA	147.13
MR	87.4241
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.74616
PM7_Total_Energy_ev	-4245.7026
PM7_Electronic_Energy_ev	-32870.70018
PM7_Dipole_Debye	7.26826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.915
PM7_LUMO_Energy_ev	1.785
PM7_COSMO_Area_square_ang	305.25
PM7_COSMO_Volue_cubic_ang	381.23
PM7_Electron_Affinity_ev	-1.785
PM7_Ionization_Energy_ev	5.915
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-2.065
PM7_Electronigativity_ev	2.065
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	0.5537954545454545
OPENEYE_Name	(4~{S})-4-azaniumyl-5-[[(1~{S})-1-carboxylato-2-(1~{H}-indol-3-yl)ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NC(=O)C(CCC(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)[NH3+]
InChI	1/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/p-1/fC16H18N3O5/h17,19H/q-1
InChI_3D	1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/p+1/t11-,13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,14,13,12,5,7,6,15,8,16,10,9,11,18,17,19,21,23,20,22,24/E:(20,21)(23,24)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNN+NOOOO-O-HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;s7;s10;s13;s9s14;s11s12;s5s8;s15;s9s16;d9;d10;d11;s10;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s18;/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;4.5988,-3.3737,0;7.761,-3.3978,0;2.3607,-2.5236,0;3.0028,-1.2636,0;6.81,-3.7068,0;5.8589,-4.0158,0;4.9078,-4.3247,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.9567,-4.6337,0;3.6207,-3.1657,0;5.268,-2.6306,0;8.5041,-4.067,0;1.6176,-1.8544,0;7.969,-2.4197,0;2.1527,-3.5018,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.9644,-4.1823,0;6.6555,-3.2313,0;6.0134,-4.4913,0;5.7044,-3.5402,0;5.0623,-4.8003,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.8023,-4.1582,0;4.1112,-5.1093,0;3.2861,-3.5373,0;3.4812,-4.7882,0;
Duplicates	DB05779_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05779_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05779_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05779_p7.sdf