CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17300_p7 (13425)

Formula C₁₈H₂₇N₃O₆

MW 381.43

InChIKey MQGGXGKQSVEQHR-IEJAXPBYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.47

logP -0.5804

PSA 163.6

MR 99.2101

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.92393

PM7_Total_Energy_ev -4906.48145

PM7_Electronic_Energy_ev -41048.00367

PM7_Dipole_Debye 6.952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.286

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 379.65

PM7_COSMO_Volue_cubic_ang 452.26

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 9.286

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 2.9545680752549526

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoate

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)[O-])CC(C)C)CO)[NH3+])O

Canonical_SMILES OC[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]

InChI 1/C18H27N3O6/c1-10(2)7-14(18(26)27)20-17(25)15(9-22)21-16(24)13(19)8-11-3-5-12(23)6-4-11/h3-6,10,13-15,22-23H,7-9,19H2,1-2H3,(H,20,25)(H,21,24)(H,26,27)/f/h19-21H

InChI_3D 1S/C18H27N3O6/c1-10(2)7-14(18(26)27)20-17(25)15(9-22)21-16(24)13(19)8-11-3-5-12(23)6-4-11/h3-6,10,13-15,22-23H,7-9,19H2,1-2H3,(H,20,25)(H,21,24)(H,26,27)/p+1/t13-,14-,15-/m0/s1

AuxInfo 1/1/N:10,11,1,2,3,4,13,12,14,18,5,6,15,17,16,7,8,9,19,21,20,27,25,22,23,24,26/E:(1,2)(3,4)(5,6)(26,27)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCN+NNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5;;;s7s12;s8s14;s9s13;s10s11s13;s15;s7s16;s8s17;d7;d8;d9;s6;s9;s14;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s21;s25;s27;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;.866,-5.5,0;1.7321,-8,0;3.7321,-6,0;4.7321,-7,0;0,-1,0;2.7321,-7,0;-.134,-4.5,0;0,-2,0;.866,-4.5,0;1.7321,-7,0;3.7321,-7,0;-1,-2,0;.866,-3.5,0;1.7321,-6,0;-.866,-3.5,0;0,-6,0;.866,-8.5,0;0,3.0104,0;2.5981,-8.5,0;-1.134,-4.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2321,-6,0;3.2321,-6,0;3.7321,-5.5,0;4.7321,-7.5,0;4.7321,-6.5,0;5.2321,-7,0;-.5,-1,0;.5,-1,0;2.7321,-7.5,0;2.7321,-6.5,0;-.134,-5,0;-.134,-4,0;.5,-2,0;1.366,-4.5,0;1.2321,-7,0;3.7321,-7.5,0;-1,-1.5,0;-1.5,-2,0;1.299,-3.25,0;2.1651,-5.75,0;-.433,3.2604,0;-1.384,-4.933,0;-1,-2.5,0;

Duplicates DB17300_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17300_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17300_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17300_p7.sdf

Formula	C₁₈H₂₇N₃O₆
MW	381.43
InChIKey	MQGGXGKQSVEQHR-IEJAXPBYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.47
logP	-0.5804
PSA	163.6
MR	99.2101
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.92393
PM7_Total_Energy_ev	-4906.48145
PM7_Electronic_Energy_ev	-41048.00367
PM7_Dipole_Debye	6.952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.286
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	379.65
PM7_COSMO_Volue_cubic_ang	452.26
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	9.286
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	2.9545680752549526
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoate
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)[O-])CC(C)C)CO)[NH3+])O
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]
InChI	1/C18H27N3O6/c1-10(2)7-14(18(26)27)20-17(25)15(9-22)21-16(24)13(19)8-11-3-5-12(23)6-4-11/h3-6,10,13-15,22-23H,7-9,19H2,1-2H3,(H,20,25)(H,21,24)(H,26,27)/f/h19-21H
InChI_3D	1S/C18H27N3O6/c1-10(2)7-14(18(26)27)20-17(25)15(9-22)21-16(24)13(19)8-11-3-5-12(23)6-4-11/h3-6,10,13-15,22-23H,7-9,19H2,1-2H3,(H,20,25)(H,21,24)(H,26,27)/p+1/t13-,14-,15-/m0/s1
AuxInfo	1/1/N:10,11,1,2,3,4,13,12,14,18,5,6,15,17,16,7,8,9,19,21,20,27,25,22,23,24,26/E:(1,2)(3,4)(5,6)(26,27)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCN+NNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5;;;s7s12;s8s14;s9s13;s10s11s13;s15;s7s16;s8s17;d7;d8;d9;s6;s9;s14;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s21;s25;s27;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;.866,-5.5,0;1.7321,-8,0;3.7321,-6,0;4.7321,-7,0;0,-1,0;2.7321,-7,0;-.134,-4.5,0;0,-2,0;.866,-4.5,0;1.7321,-7,0;3.7321,-7,0;-1,-2,0;.866,-3.5,0;1.7321,-6,0;-.866,-3.5,0;0,-6,0;.866,-8.5,0;0,3.0104,0;2.5981,-8.5,0;-1.134,-4.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2321,-6,0;3.2321,-6,0;3.7321,-5.5,0;4.7321,-7.5,0;4.7321,-6.5,0;5.2321,-7,0;-.5,-1,0;.5,-1,0;2.7321,-7.5,0;2.7321,-6.5,0;-.134,-5,0;-.134,-4,0;.5,-2,0;1.366,-4.5,0;1.2321,-7,0;3.7321,-7.5,0;-1,-1.5,0;-1.5,-2,0;1.299,-3.25,0;2.1651,-5.75,0;-.433,3.2604,0;-1.384,-4.933,0;-1,-2.5,0;
Duplicates	DB17300_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17300_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17300_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17300_p7.sdf