CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07160 (6548)

Formula C₁₂H₁₉NO₆

MW 273.29

InChIKey MZJYLQZZISBOTF-YENFCIRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 0.3233

PSA 105.23

MR 64.8275

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.53236

PM7_Total_Energy_ev -3688.1344

PM7_Electronic_Energy_ev -24333.33248

PM7_Dipole_Debye 5.65147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.274

PM7_LUMO_Energy_ev 0.124

PM7_COSMO_Area_square_ang 305.35

PM7_COSMO_Volue_cubic_ang 331.22

PM7_Electron_Affinity_ev -0.124

PM7_Ionization_Energy_ev 10.274

PM7_Energy_Gap_ev 10.398

PM7_Global_Hardness_ev 5.199

PM7_Global_Softness_ev 0.19234468166955185

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -1.29975

PM7_Electrophilicity_ev 2.4769787459126755

OPENEYE_Name (2~{S},3~{S})-2-[[(2~{S},3~{S})-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methyl-pentanoic acid

SMILES C(=O)(C1C(O1)C(=O)OCC)NC(C(=O)O)C(C)CC

Canonical_SMILES CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@H](CC)C)C(=O)O

InChI 1/C12H19NO6/c1-4-6(3)7(11(15)16)13-10(14)8-9(19-8)12(17)18-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C12H19NO6/c1-4-6(3)7(11(15)16)13-10(14)8-9(19-8)12(17)18-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,7-,8-,9-/m0/s1

AuxInfo 1/1/N:6,7,8,9,10,12,11,4,5,1,3,2,13,14,16,18,15,19,17/E:(15,16)/F:6,7,8,9,10,12,11,4,5,1,3,2,13,14,18,16,15,19,17/rA:38cCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;;;;s6;s7;s3;s8s9s11;s1s11;d1;d2;d3;s4s5;s3;s2s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s18;/rC:-.1733,-.9849,0;1.9399,.3413,0;-2.271,-2.1388,0;;1,0,0;-1.806,-5.2667,0;2.3568,-2.2714,0;-.4746,-3.4703,0;-1.6327,-4.2818,0;2.5312,-1.2867,0;-1.2862,-2.3121,0;-1.4594,-3.297,0;-1.1129,-1.3272,0;.593,-1.6274,0;2.1143,1.326,0;-2.9135,-2.9051,0;.5,.8682,0;-2.6134,-1.1992,0;2.7055,-.302,0;-.47,.1707,0;1.0866,-.4924,0;-1.3136,-5.3534,0;-2.2985,-5.1801,0;-1.8927,-5.7591,0;2.8491,-2.3585,0;1.8645,-2.1842,0;2.2696,-2.7637,0;-.3879,-2.9778,0;-.5612,-3.9627,0;.0179,-3.5569,0;-1.1403,-4.3685,0;-2.1252,-4.1952,0;2.0388,-1.1995,0;3.0235,-1.3739,0;-.7937,-2.3987,0;-1.9519,-3.2103,0;-1.496,-1.006,0;-3.1058,-1.1126,0;

Duplicates DB07160

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07160.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07160.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07160.sdf

Formula	C₁₂H₁₉NO₆
MW	273.29
InChIKey	MZJYLQZZISBOTF-YENFCIRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	0.3233
PSA	105.23
MR	64.8275
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.53236
PM7_Total_Energy_ev	-3688.1344
PM7_Electronic_Energy_ev	-24333.33248
PM7_Dipole_Debye	5.65147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.274
PM7_LUMO_Energy_ev	0.124
PM7_COSMO_Area_square_ang	305.35
PM7_COSMO_Volue_cubic_ang	331.22
PM7_Electron_Affinity_ev	-0.124
PM7_Ionization_Energy_ev	10.274
PM7_Energy_Gap_ev	10.398
PM7_Global_Hardness_ev	5.199
PM7_Global_Softness_ev	0.19234468166955185
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-1.29975
PM7_Electrophilicity_ev	2.4769787459126755
OPENEYE_Name	(2~{S},3~{S})-2-[[(2~{S},3~{S})-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methyl-pentanoic acid
SMILES	C(=O)(C1C(O1)C(=O)OCC)NC(C(=O)O)C(C)CC
Canonical_SMILES	CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@H](CC)C)C(=O)O
InChI	1/C12H19NO6/c1-4-6(3)7(11(15)16)13-10(14)8-9(19-8)12(17)18-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C12H19NO6/c1-4-6(3)7(11(15)16)13-10(14)8-9(19-8)12(17)18-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,7-,8-,9-/m0/s1
AuxInfo	1/1/N:6,7,8,9,10,12,11,4,5,1,3,2,13,14,16,18,15,19,17/E:(15,16)/F:6,7,8,9,10,12,11,4,5,1,3,2,13,14,18,16,15,19,17/rA:38cCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;;;;s6;s7;s3;s8s9s11;s1s11;d1;d2;d3;s4s5;s3;s2s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s18;/rC:-.1733,-.9849,0;1.9399,.3413,0;-2.271,-2.1388,0;;1,0,0;-1.806,-5.2667,0;2.3568,-2.2714,0;-.4746,-3.4703,0;-1.6327,-4.2818,0;2.5312,-1.2867,0;-1.2862,-2.3121,0;-1.4594,-3.297,0;-1.1129,-1.3272,0;.593,-1.6274,0;2.1143,1.326,0;-2.9135,-2.9051,0;.5,.8682,0;-2.6134,-1.1992,0;2.7055,-.302,0;-.47,.1707,0;1.0866,-.4924,0;-1.3136,-5.3534,0;-2.2985,-5.1801,0;-1.8927,-5.7591,0;2.8491,-2.3585,0;1.8645,-2.1842,0;2.2696,-2.7637,0;-.3879,-2.9778,0;-.5612,-3.9627,0;.0179,-3.5569,0;-1.1403,-4.3685,0;-2.1252,-4.1952,0;2.0388,-1.1995,0;3.0235,-1.3739,0;-.7937,-2.3987,0;-1.9519,-3.2103,0;-1.496,-1.006,0;-3.1058,-1.1126,0;
Duplicates	DB07160
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07160.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07160.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07160.sdf