CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04276 (4589)

Formula C₁₅H₃₀N₅O₅

MW 360.43

InChIKey QPQNJAXBPHVASB-OIFSCOOANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.48

logP 0.9193

PSA 191.62

MR 93.2185

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.35664

PM7_Total_Energy_ev -4651.27935

PM7_Electronic_Energy_ev -38958.89892

PM7_Dipole_Debye 15.58618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.578

PM7_LUMO_Energy_ev -3.254

PM7_COSMO_Area_square_ang 372.28

PM7_COSMO_Volue_cubic_ang 445.19

PM7_Electron_Affinity_ev 3.254

PM7_Ionization_Energy_ev 12.578

PM7_Energy_Gap_ev 9.324

PM7_Global_Hardness_ev 4.662

PM7_Global_Softness_ev 0.2145002145002145

PM7_Chemical_Potential_ev -7.916

PM7_Electronigativity_ev 7.916

PM7_Back_Donation_Energy_ev -1.1655

PM7_Electrophilicity_ev 6.7206194766194765

OPENEYE_Name 4-[[(2~{S})-2-[[(2~{S})-3-carboxy-2-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]butyl-(diaminomethylene)ammonium

SMILES C(=O)(C(CC(C)C)NC(=O)C(CC(=O)O)O)NCCCC[NH+]=C(N)N

Canonical_SMILES CC(C[C@@H](C(=O)NCCCC[NH]=C(N)N)NC(=O)[C@H](CC(=O)O)O)C

InChI 1/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/fC15H30N5O5/h18-20,22H,16-17H2/q+1

InChI_3D 1S/C15H30N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,19,21H,3-8,16-17H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)/t10-,11-/m0/s1

AuxInfo 1/1/N:5,6,8,9,11,12,10,7,15,13,14,3,1,2,4,16,17,18,20,19,25,23,24,21,22/E:(1,2)(16,17)(22,23)/F:5,6,8,9,11,12,10,7,15,13,14,3,1,2,4,16,17,18,20,19,25,24,23,21,22/E:(1,2)(16,17)/rA:55cCCCCCCCCCCCCCCCNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;;s8;;s8;s9;s1s10;s2s7;s5s6s10;s4;s4;s1s11;s2s13;d4s12;d1;d2;d3;s3;s14;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s24;s25;/rC:;-2,-1.7321,0;-3.5,-4.3301,0;-6,0,0;.7321,-2.7321,0;2.0981,-2.366,0;-3,-3.4641,0;-2.5,.866,0;-3.5,.866,0;.366,-1.366,0;-1.5,.866,0;-4.5,.866,0;-.5,-.866,0;-2.5,-2.5981,0;1.2321,-1.866,0;-7,0,0;-5.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-5.5,.866,0;1,0,0;-2.5,-.866,0;-3,-5.1962,0;-4.5,-4.3301,0;-3.366,-2.0981,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-2.5,.366,0;-2.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;.116,-1.799,0;.616,-.933,0;-1.5,.366,0;-1.5,1.366,0;-4.5,1.366,0;-4.5,.366,0;-.933,-.616,0;-2.067,-2.8481,0;1.4821,-1.433,0;-7.25,.433,0;-7.25,-.433,0;-5.75,-1.299,0;-5,-.866,0;-.25,1.299,0;-.75,-2.1651,0;-5.75,1.299,0;-4.75,-4.7631,0;-3.366,-1.5981,0;

Duplicates DB04276

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04276.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04276.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04276.sdf

Formula	C₁₅H₃₀N₅O₅
MW	360.43
InChIKey	QPQNJAXBPHVASB-OIFSCOOANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.48
logP	0.9193
PSA	191.62
MR	93.2185
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.35664
PM7_Total_Energy_ev	-4651.27935
PM7_Electronic_Energy_ev	-38958.89892
PM7_Dipole_Debye	15.58618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.578
PM7_LUMO_Energy_ev	-3.254
PM7_COSMO_Area_square_ang	372.28
PM7_COSMO_Volue_cubic_ang	445.19
PM7_Electron_Affinity_ev	3.254
PM7_Ionization_Energy_ev	12.578
PM7_Energy_Gap_ev	9.324
PM7_Global_Hardness_ev	4.662
PM7_Global_Softness_ev	0.2145002145002145
PM7_Chemical_Potential_ev	-7.916
PM7_Electronigativity_ev	7.916
PM7_Back_Donation_Energy_ev	-1.1655
PM7_Electrophilicity_ev	6.7206194766194765
OPENEYE_Name	4-[[(2~{S})-2-[[(2~{S})-3-carboxy-2-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]butyl-(diaminomethylene)ammonium
SMILES	C(=O)(C(CC(C)C)NC(=O)C(CC(=O)O)O)NCCCC[NH+]=C(N)N
Canonical_SMILES	CC(C[C@@H](C(=O)NCCCC[NH]=C(N)N)NC(=O)[C@H](CC(=O)O)O)C
InChI	1/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/fC15H30N5O5/h18-20,22H,16-17H2/q+1
InChI_3D	1S/C15H30N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,19,21H,3-8,16-17H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)/t10-,11-/m0/s1
AuxInfo	1/1/N:5,6,8,9,11,12,10,7,15,13,14,3,1,2,4,16,17,18,20,19,25,23,24,21,22/E:(1,2)(16,17)(22,23)/F:5,6,8,9,11,12,10,7,15,13,14,3,1,2,4,16,17,18,20,19,25,24,23,21,22/E:(1,2)(16,17)/rA:55cCCCCCCCCCCCCCCCNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;;s8;;s8;s9;s1s10;s2s7;s5s6s10;s4;s4;s1s11;s2s13;d4s12;d1;d2;d3;s3;s14;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s24;s25;/rC:;-2,-1.7321,0;-3.5,-4.3301,0;-6,0,0;.7321,-2.7321,0;2.0981,-2.366,0;-3,-3.4641,0;-2.5,.866,0;-3.5,.866,0;.366,-1.366,0;-1.5,.866,0;-4.5,.866,0;-.5,-.866,0;-2.5,-2.5981,0;1.2321,-1.866,0;-7,0,0;-5.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-5.5,.866,0;1,0,0;-2.5,-.866,0;-3,-5.1962,0;-4.5,-4.3301,0;-3.366,-2.0981,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-2.5,.366,0;-2.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;.116,-1.799,0;.616,-.933,0;-1.5,.366,0;-1.5,1.366,0;-4.5,1.366,0;-4.5,.366,0;-.933,-.616,0;-2.067,-2.8481,0;1.4821,-1.433,0;-7.25,.433,0;-7.25,-.433,0;-5.75,-1.299,0;-5,-.866,0;-.25,1.299,0;-.75,-2.1651,0;-5.75,1.299,0;-4.75,-4.7631,0;-3.366,-1.5981,0;
Duplicates	DB04276
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04276.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04276.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04276.sdf