CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05779_p0 (5559)

Formula C₁₆H₁₉N₃O₅

MW 333.34

InChIKey LLEUXCDZPQOJMY-JRRFJTGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.39

logP 1.5631

PSA 145.51

MR 86.1664

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.84419

PM7_Total_Energy_ev -4257.71475

PM7_Electronic_Energy_ev -32315.01743

PM7_Dipole_Debye 4.02206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -0.367

PM7_COSMO_Area_square_ang 325.16

PM7_COSMO_Volue_cubic_ang 392.34

PM7_Electron_Affinity_ev 0.367

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -4.512

PM7_Electronigativity_ev 4.512

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 2.4557471652593486

OPENEYE_Name (4~{S})-4-amino-5-[[(1~{S})-1-carboxy-2-(1~{H}-indol-3-yl)ethyl]amino]-5-oxo-pentanoic acid

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

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

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)/f/h19-20,23H

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)/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:1,2,3,4,14,13,12,5,7,6,15,8,16,10,9,11,18,17,19,23,21,20,24,22/rA:43cCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/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;s23;s24;/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;2.1527,-3.5018,0;-1.6516,-4.7376,0;4.2628,-1.9057,0;3.0028,-1.2636,0;-.7005,-4.4287,0;.2506,-4.1197,0;1.2016,-3.8107,0;3.3117,-2.2146,0;2.6938,1.3169,0;1.5106,-4.7618,0;2.3607,-2.5236,0;2.8958,-4.1709,0;-2.3947,-4.0685,0;4.4708,-.9275,0;-1.8595,-5.7158,0;5.0059,-2.5748,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.855,-3.9531,0;-.546,-4.9042,0;.0961,-3.6442,0;.4051,-4.5952,0;1.0472,-3.3352,0;3.4662,-2.6902,0;2.8483,1.7924,0;1.9997,-4.8658,0;1.176,-5.1334,0;1.9891,-2.189,0;-2.3351,-5.8703,0;5.4815,-2.4204,0;

Duplicates DB05779_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05779_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05779_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05779_p0.sdf

Formula	C₁₆H₁₉N₃O₅
MW	333.34
InChIKey	LLEUXCDZPQOJMY-JRRFJTGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.39
logP	1.5631
PSA	145.51
MR	86.1664
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.84419
PM7_Total_Energy_ev	-4257.71475
PM7_Electronic_Energy_ev	-32315.01743
PM7_Dipole_Debye	4.02206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-0.367
PM7_COSMO_Area_square_ang	325.16
PM7_COSMO_Volue_cubic_ang	392.34
PM7_Electron_Affinity_ev	0.367
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-4.512
PM7_Electronigativity_ev	4.512
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	2.4557471652593486
OPENEYE_Name	(4~{S})-4-amino-5-[[(1~{S})-1-carboxy-2-(1~{H}-indol-3-yl)ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(CCC(=O)O)N
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)N
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)/f/h19-20,23H
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)/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:1,2,3,4,14,13,12,5,7,6,15,8,16,10,9,11,18,17,19,23,21,20,24,22/rA:43cCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/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;s23;s24;/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;2.1527,-3.5018,0;-1.6516,-4.7376,0;4.2628,-1.9057,0;3.0028,-1.2636,0;-.7005,-4.4287,0;.2506,-4.1197,0;1.2016,-3.8107,0;3.3117,-2.2146,0;2.6938,1.3169,0;1.5106,-4.7618,0;2.3607,-2.5236,0;2.8958,-4.1709,0;-2.3947,-4.0685,0;4.4708,-.9275,0;-1.8595,-5.7158,0;5.0059,-2.5748,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.855,-3.9531,0;-.546,-4.9042,0;.0961,-3.6442,0;.4051,-4.5952,0;1.0472,-3.3352,0;3.4662,-2.6902,0;2.8483,1.7924,0;1.9997,-4.8658,0;1.176,-5.1334,0;1.9891,-2.189,0;-2.3351,-5.8703,0;5.4815,-2.4204,0;
Duplicates	DB05779_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05779_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05779_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05779_p0.sdf