CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02025_p0 (2278)

Formula C₁₄H₂₅N₃O₆S

MW 363.43

InChIKey BYEIJZFKOAXBBV-BMEKFVMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 5

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 -3.81

logP 0.6907

PSA 197.62

MR 89.5954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.78511

PM7_Total_Energy_ev -4566.36773

PM7_Electronic_Energy_ev -33492.12529

PM7_Dipole_Debye 3.03745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 380.41

PM7_COSMO_Volue_cubic_ang 435.37

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.8385

PM7_Electronigativity_ev 4.8385

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.7295187419843767

OPENEYE_Name (2~{S})-2-amino-6-[[(1~{R})-2-[[(1~{R})-1-carboxy-2-methyl-propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-6-oxo-hexanoic acid

SMILES C(=O)(CCCC(C(=O)O)N)NC(C(=O)NC(C(=O)O)C(C)C)CS

Canonical_SMILES SC[C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)NC(=O)CCC[C@@H](C(=O)O)N

InChI 1/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/f/h16-17,20,22H

InChI_3D 1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1

AuxInfo 1/1/N:5,6,8,9,7,10,14,12,11,1,13,2,3,4,15,16,17,18,19,20,22,21,23,24/E:(1,2)(20,21)(22,23)/F:5,6,8,9,7,10,14,12,11,1,13,2,3,4,15,16,17,18,19,22,20,23,21,24/E:(1,2)/rA:49cCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;;s2s10;s3s9;s4;s5s6s13;s12;s1s11;s2s13;d1;d2;d3;d4;s3;s4;s10;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s22;s23;s24;/rC:;.5,2.5981,0;-2.866,-2.9641,0;1.134,3.9641,0;3.366,3.8301,0;3.7321,2.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;.866,1.2321,0;0,1.7321,0;-2,-3.4641,0;2,3.4641,0;2.866,2.9641,0;-2.5,-4.3301,0;-.5,.866,0;1.5,2.5981,0;1,0,0;0,3.4641,0;-3.7321,-3.4641,0;.2679,3.4641,0;-2.866,-1.9641,0;1.134,4.9641,0;1.7321,.7321,0;2.933,4.0801,0;3.616,4.2631,0;3.799,3.5801,0;3.4821,2.0311,0;3.9821,2.8971,0;4.1651,2.2141,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;1.116,1.6651,0;.616,.799,0;-.433,1.9821,0;-1.567,-3.7141,0;2.25,3.8971,0;2.616,2.5311,0;-3,-4.3301,0;-2.25,-4.7631,0;-1,.866,0;1.75,2.1651,0;-3.299,-1.7141,0;.701,5.2141,0;2.1651,.9821,0;

Duplicates DB02025_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02025_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02025_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02025_p0.sdf

Formula	C₁₄H₂₅N₃O₆S
MW	363.43
InChIKey	BYEIJZFKOAXBBV-BMEKFVMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	5
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	-3.81
logP	0.6907
PSA	197.62
MR	89.5954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.78511
PM7_Total_Energy_ev	-4566.36773
PM7_Electronic_Energy_ev	-33492.12529
PM7_Dipole_Debye	3.03745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	380.41
PM7_COSMO_Volue_cubic_ang	435.37
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.8385
PM7_Electronigativity_ev	4.8385
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.7295187419843767
OPENEYE_Name	(2~{S})-2-amino-6-[[(1~{R})-2-[[(1~{R})-1-carboxy-2-methyl-propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-6-oxo-hexanoic acid
SMILES	C(=O)(CCCC(C(=O)O)N)NC(C(=O)NC(C(=O)O)C(C)C)CS
Canonical_SMILES	SC[C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)NC(=O)CCC[C@@H](C(=O)O)N
InChI	1/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/f/h16-17,20,22H
InChI_3D	1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1
AuxInfo	1/1/N:5,6,8,9,7,10,14,12,11,1,13,2,3,4,15,16,17,18,19,20,22,21,23,24/E:(1,2)(20,21)(22,23)/F:5,6,8,9,7,10,14,12,11,1,13,2,3,4,15,16,17,18,19,22,20,23,21,24/E:(1,2)/rA:49cCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;;s2s10;s3s9;s4;s5s6s13;s12;s1s11;s2s13;d1;d2;d3;d4;s3;s4;s10;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s22;s23;s24;/rC:;.5,2.5981,0;-2.866,-2.9641,0;1.134,3.9641,0;3.366,3.8301,0;3.7321,2.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;.866,1.2321,0;0,1.7321,0;-2,-3.4641,0;2,3.4641,0;2.866,2.9641,0;-2.5,-4.3301,0;-.5,.866,0;1.5,2.5981,0;1,0,0;0,3.4641,0;-3.7321,-3.4641,0;.2679,3.4641,0;-2.866,-1.9641,0;1.134,4.9641,0;1.7321,.7321,0;2.933,4.0801,0;3.616,4.2631,0;3.799,3.5801,0;3.4821,2.0311,0;3.9821,2.8971,0;4.1651,2.2141,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;1.116,1.6651,0;.616,.799,0;-.433,1.9821,0;-1.567,-3.7141,0;2.25,3.8971,0;2.616,2.5311,0;-3,-4.3301,0;-2.25,-4.7631,0;-1,.866,0;1.75,2.1651,0;-3.299,-1.7141,0;.701,5.2141,0;2.1651,.9821,0;
Duplicates	DB02025_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02025_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02025_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02025_p0.sdf