CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03417_p7 (3697)

Formula C₁₈H₃₃N₇O₅

MW 427.5

InChIKey BVNQCAHTTOIOEK-AUQOWVGSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.48

logP 1.416

PSA 194.94

MR 119.002

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.48357

PM7_Total_Energy_ev -5436.94353

PM7_Electronic_Energy_ev -52069.1703

PM7_Dipole_Debye 16.89992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev 0.035

PM7_COSMO_Area_square_ang 389.85

PM7_COSMO_Volue_cubic_ang 515.8

PM7_Electron_Affinity_ev -0.035

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 9.062

PM7_Global_Hardness_ev 4.531

PM7_Global_Softness_ev 0.22070183182520414

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -1.13275

PM7_Electrophilicity_ev 2.230635179871993

OPENEYE_Name (2~{S},3~{R})-2-[[4-(~{tert}-butylcarbamoyl)piperazine-1-carbonyl]amino]-6-(diaminomethyleneammonio)-3-formyl-hexanoate

SMILES C(=O)C(CCC[NH+]=C(N)N)C(C(=O)[O-])NC(=O)N1CCN(CC1)C(=O)NC(C)(C)C

Canonical_SMILES O=C[C@@H]([C@@H](C(=O)O)NC(=O)N1CCN(CC1)C(=O)NC(C)(C)C)CCC[NH]=C(N)N

InChI 1/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/f/h21-23H,19-20H2

InChI_3D 1S/C18H34N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13,21H,4-10,19-20H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)/t12-,13-/m0/s1

AuxInfo 1/1/N:10,11,12,13,14,15,6,7,8,9,1,16,17,2,3,4,5,18,22,23,19,24,25,20,21,26,27,30,28,29/E:(1,2,3)(7,8)(9,10)(19,20)(27,28)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;;;;s13;s13;s1s14;s2s16;s10s11s12;d3s15;s4s6s7;s5s8s9;s3;s3;s4s17;s5s18;d1;d2;d4;d5;s2;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s22;s22;s23;s23;s24;s25;s19;/rC:.7334,-3.9976,0;2.7334,-2.9976,0;2.5994,-8.4976,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,5.0126,0;.7334,4.0126,0;2.7334,4.0126,0;1.7334,-5.9976,0;1.7334,-4.9976,0;1.7334,-6.9976,0;1.7334,-3.9976,0;1.7334,-2.9976,0;1.7334,4.0126,0;1.7334,-7.9976,0;.8674,-.4976,0;.8674,1.5126,0;3.4655,-7.9976,0;2.5994,-9.4976,0;1.7334,-1.9976,0;1.7334,3.0126,0;.2334,-4.8636,0;3.2334,-3.8636,0;.0014,-1.9976,0;.0014,3.0126,0;3.2334,-2.1316,0;.4834,-3.5646,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,5.0126,0;1.2334,5.0126,0;1.7334,5.5126,0;.7334,4.5126,0;.7334,3.5126,0;.2334,4.0126,0;2.7334,3.5126,0;2.7334,4.5126,0;3.2334,4.0126,0;1.2334,-5.9976,0;2.2334,-5.9976,0;2.2334,-4.9976,0;1.2334,-4.9976,0;1.2334,-6.9976,0;2.2334,-6.9976,0;2.2334,-3.9976,0;1.2334,-2.9976,0;3.4655,-7.4976,0;3.8985,-8.2476,0;3.0325,-9.7476,0;2.1664,-9.7476,0;2.1664,-1.7476,0;2.1664,2.7626,0;1.3004,-8.2476,0;

Duplicates DB03417_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03417_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03417_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03417_p7.sdf

Formula	C₁₈H₃₃N₇O₅
MW	427.5
InChIKey	BVNQCAHTTOIOEK-AUQOWVGSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.48
logP	1.416
PSA	194.94
MR	119.002
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.48357
PM7_Total_Energy_ev	-5436.94353
PM7_Electronic_Energy_ev	-52069.1703
PM7_Dipole_Debye	16.89992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	0.035
PM7_COSMO_Area_square_ang	389.85
PM7_COSMO_Volue_cubic_ang	515.8
PM7_Electron_Affinity_ev	-0.035
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	9.062
PM7_Global_Hardness_ev	4.531
PM7_Global_Softness_ev	0.22070183182520414
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-1.13275
PM7_Electrophilicity_ev	2.230635179871993
OPENEYE_Name	(2~{S},3~{R})-2-[[4-(~{tert}-butylcarbamoyl)piperazine-1-carbonyl]amino]-6-(diaminomethyleneammonio)-3-formyl-hexanoate
SMILES	C(=O)C(CCC[NH+]=C(N)N)C(C(=O)[O-])NC(=O)N1CCN(CC1)C(=O)NC(C)(C)C
Canonical_SMILES	O=C[C@@H]([C@@H](C(=O)O)NC(=O)N1CCN(CC1)C(=O)NC(C)(C)C)CCC[NH]=C(N)N
InChI	1/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/f/h21-23H,19-20H2
InChI_3D	1S/C18H34N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13,21H,4-10,19-20H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)/t12-,13-/m0/s1
AuxInfo	1/1/N:10,11,12,13,14,15,6,7,8,9,1,16,17,2,3,4,5,18,22,23,19,24,25,20,21,26,27,30,28,29/E:(1,2,3)(7,8)(9,10)(19,20)(27,28)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;;;;s13;s13;s1s14;s2s16;s10s11s12;d3s15;s4s6s7;s5s8s9;s3;s3;s4s17;s5s18;d1;d2;d4;d5;s2;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s22;s22;s23;s23;s24;s25;s19;/rC:.7334,-3.9976,0;2.7334,-2.9976,0;2.5994,-8.4976,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,5.0126,0;.7334,4.0126,0;2.7334,4.0126,0;1.7334,-5.9976,0;1.7334,-4.9976,0;1.7334,-6.9976,0;1.7334,-3.9976,0;1.7334,-2.9976,0;1.7334,4.0126,0;1.7334,-7.9976,0;.8674,-.4976,0;.8674,1.5126,0;3.4655,-7.9976,0;2.5994,-9.4976,0;1.7334,-1.9976,0;1.7334,3.0126,0;.2334,-4.8636,0;3.2334,-3.8636,0;.0014,-1.9976,0;.0014,3.0126,0;3.2334,-2.1316,0;.4834,-3.5646,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,5.0126,0;1.2334,5.0126,0;1.7334,5.5126,0;.7334,4.5126,0;.7334,3.5126,0;.2334,4.0126,0;2.7334,3.5126,0;2.7334,4.5126,0;3.2334,4.0126,0;1.2334,-5.9976,0;2.2334,-5.9976,0;2.2334,-4.9976,0;1.2334,-4.9976,0;1.2334,-6.9976,0;2.2334,-6.9976,0;2.2334,-3.9976,0;1.2334,-2.9976,0;3.4655,-7.4976,0;3.8985,-8.2476,0;3.0325,-9.7476,0;2.1664,-9.7476,0;2.1664,-1.7476,0;2.1664,2.7626,0;1.3004,-8.2476,0;
Duplicates	DB03417_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03417_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03417_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03417_p7.sdf