CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07224 (6619)

Formula C₁₅H₂₄N₂O₇

MW 344.36

InChIKey FCCIQOJEDMDETP-JZEDVTDONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 0.2189

PSA 134.33

MR 82.2502

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.18024

PM7_Total_Energy_ev -4606.24278

PM7_Electronic_Energy_ev -34358.39863

PM7_Dipole_Debye 4.86997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.042

PM7_LUMO_Energy_ev 0.278

PM7_COSMO_Area_square_ang 372.41

PM7_COSMO_Volue_cubic_ang 425.06

PM7_Electron_Affinity_ev -0.278

PM7_Ionization_Energy_ev 10.042

PM7_Energy_Gap_ev 10.32

PM7_Global_Hardness_ev 5.16

PM7_Global_Softness_ev 0.1937984496124031

PM7_Chemical_Potential_ev -4.882

PM7_Electronigativity_ev 4.882

PM7_Back_Donation_Energy_ev -1.29

PM7_Electrophilicity_ev 2.3094887596899225

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

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

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

InChI 1/C15H24N2O7/c1-5-7(3)9(12(18)16-8(4)14(20)21)17-13(19)10-11(24-10)15(22)23-6-2/h7-11H,5-6H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/f/h16-17,20H

InChI_3D 1S/C15H24N2O7/c1-5-7(3)9(12(18)16-8(4)14(20)21)17-13(19)10-11(24-10)15(22)23-6-2/h7-11H,5-6H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t7-,8-,9-,10-,11-/m0/s1

AuxInfo 1/1/N:7,8,10,9,11,12,15,14,13,5,6,3,1,4,2,17,16,20,18,21,23,19,24,22/E:(20,21)/F:7,8,10,9,11,12,15,14,13,5,6,3,1,4,2,17,16,20,18,23,21,19,24,22/rA:48cCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;;;;s7;s8;s3;s4s9;s10s11s13;s1s13;s3s14;d1;d2;d3;d4;s5s6;s4;s2s12;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s23;/rC:-.3033,-1.7235,0;1.9399,.3413,0;-2.401,-2.8775,0;-5.0132,-3.2972,0;;1,0,0;1.5385,-3.5706,0;4.5854,.3807,0;-4.2017,-4.4553,0;-.6045,-4.2089,0;.5536,-3.3973,0;3.6455,.0393,0;-1.4161,-3.0508,0;-4.0284,-3.4704,0;-.4313,-3.224,0;-1.2428,-2.0659,0;-3.0435,-3.6437,0;.463,-2.366,0;2.1143,1.326,0;-2.7434,-1.9379,0;-5.6558,-4.0634,0;.5,.8682,0;-5.3556,-2.3576,0;2.7055,-.302,0;-.47,.1707,0;1.0866,-.4924,0;1.4518,-4.0631,0;2.0309,-3.6573,0;1.6251,-3.0782,0;4.7561,-.0893,0;4.4147,.8506,0;5.0554,.5513,0;-4.6941,-4.3687,0;-3.7092,-4.542,0;-4.2883,-4.9478,0;-.1121,-4.2956,0;-1.097,-4.1223,0;-.6912,-4.7014,0;.467,-3.8898,0;.6403,-2.9049,0;3.4748,.5093,0;3.8161,-.4306,0;-1.5028,-3.5432,0;-3.9417,-2.978,0;-.3446,-2.7316,0;-1.626,-1.7446,0;-2.8723,-4.1135,0;-5.848,-2.2709,0;

Duplicates DB07224

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07224.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07224.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07224.sdf

Formula	C₁₅H₂₄N₂O₇
MW	344.36
InChIKey	FCCIQOJEDMDETP-JZEDVTDONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	0.2189
PSA	134.33
MR	82.2502
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.18024
PM7_Total_Energy_ev	-4606.24278
PM7_Electronic_Energy_ev	-34358.39863
PM7_Dipole_Debye	4.86997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.042
PM7_LUMO_Energy_ev	0.278
PM7_COSMO_Area_square_ang	372.41
PM7_COSMO_Volue_cubic_ang	425.06
PM7_Electron_Affinity_ev	-0.278
PM7_Ionization_Energy_ev	10.042
PM7_Energy_Gap_ev	10.32
PM7_Global_Hardness_ev	5.16
PM7_Global_Softness_ev	0.1937984496124031
PM7_Chemical_Potential_ev	-4.882
PM7_Electronigativity_ev	4.882
PM7_Back_Donation_Energy_ev	-1.29
PM7_Electrophilicity_ev	2.3094887596899225
OPENEYE_Name	(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S},3~{S})-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methyl-pentanoyl]amino]propanoic acid
SMILES	C(=O)(C1C(O1)C(=O)OCC)NC(C(=O)NC(C(=O)O)C)C(C)CC
Canonical_SMILES	C[C@H]([C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC)CC
InChI	1/C15H24N2O7/c1-5-7(3)9(12(18)16-8(4)14(20)21)17-13(19)10-11(24-10)15(22)23-6-2/h7-11H,5-6H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/f/h16-17,20H
InChI_3D	1S/C15H24N2O7/c1-5-7(3)9(12(18)16-8(4)14(20)21)17-13(19)10-11(24-10)15(22)23-6-2/h7-11H,5-6H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t7-,8-,9-,10-,11-/m0/s1
AuxInfo	1/1/N:7,8,10,9,11,12,15,14,13,5,6,3,1,4,2,17,16,20,18,21,23,19,24,22/E:(20,21)/F:7,8,10,9,11,12,15,14,13,5,6,3,1,4,2,17,16,20,18,23,21,19,24,22/rA:48cCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;;;;s7;s8;s3;s4s9;s10s11s13;s1s13;s3s14;d1;d2;d3;d4;s5s6;s4;s2s12;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s23;/rC:-.3033,-1.7235,0;1.9399,.3413,0;-2.401,-2.8775,0;-5.0132,-3.2972,0;;1,0,0;1.5385,-3.5706,0;4.5854,.3807,0;-4.2017,-4.4553,0;-.6045,-4.2089,0;.5536,-3.3973,0;3.6455,.0393,0;-1.4161,-3.0508,0;-4.0284,-3.4704,0;-.4313,-3.224,0;-1.2428,-2.0659,0;-3.0435,-3.6437,0;.463,-2.366,0;2.1143,1.326,0;-2.7434,-1.9379,0;-5.6558,-4.0634,0;.5,.8682,0;-5.3556,-2.3576,0;2.7055,-.302,0;-.47,.1707,0;1.0866,-.4924,0;1.4518,-4.0631,0;2.0309,-3.6573,0;1.6251,-3.0782,0;4.7561,-.0893,0;4.4147,.8506,0;5.0554,.5513,0;-4.6941,-4.3687,0;-3.7092,-4.542,0;-4.2883,-4.9478,0;-.1121,-4.2956,0;-1.097,-4.1223,0;-.6912,-4.7014,0;.467,-3.8898,0;.6403,-2.9049,0;3.4748,.5093,0;3.8161,-.4306,0;-1.5028,-3.5432,0;-3.9417,-2.978,0;-.3446,-2.7316,0;-1.626,-1.7446,0;-2.8723,-4.1135,0;-5.848,-2.2709,0;
Duplicates	DB07224
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07224.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07224.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07224.sdf