CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109254_p7 (9931)

Formula C₁₅H₂₄N₆O₆

MW 384.39

InChIKey XCWCBDGDVLDSNP-BZRZKOEUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.7

logP -0.1159

PSA 183.35

MR 104.721

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.74575

PM7_Total_Energy_ev -5054.71624

PM7_Electronic_Energy_ev -40606.07979

PM7_Dipole_Debye 14.69894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 374.8

PM7_COSMO_Volue_cubic_ang 433.34

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -4.465

PM7_Electronigativity_ev 4.465

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 2.3570850082761883

OPENEYE_Name (2~{S},3~{R})-3-[3-(diaminomethyleneammonio)propyl]-1-(4-methoxycarbonylpiperazine-1-carbonyl)-4-oxo-azetidine-2-carboxylate

SMILES C1(=O)C(C(N1C(=O)N2CCN(CC2)C(=O)OC)C(=O)[O-])CCC[NH+]=C(N)N

Canonical_SMILES COC(=O)N1CCN(CC1)C(=O)N1C(=O)[C@@H]([C@H]1C(=O)O)CCC[NH]=C(N)N

InChI 1/C15H24N6O6/c1-27-15(26)20-7-5-19(6-8-20)14(25)21-10(12(23)24)9(11(21)22)3-2-4-18-13(16)17/h9-10H,2-8H2,1H3,(H,23,24)(H4,16,17,18)/f/h18H,16-17H2

InChI_3D 1S/C15H25N6O6/c1-27-15(26)20-7-5-19(6-8-20)14(25)21-10(12(23)24)9(11(21)22)3-2-4-18-13(16)17/h9-10,18H,2-8,16-17H2,1H3,(H,23,24)/t9-,10+/m1/s1

AuxInfo 1/1/N:12,14,13,15,6,7,8,9,10,11,1,2,3,4,5,20,21,16,18,19,17,22,23,26,24,25,27/E:(5,6)(7,8)(16,17)(23,24)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCN+NNNNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2s10;;s10;s13;s14;d3s15;s1s4s11;s4s6s7;s5s8s9;s3;s3;d1;d2;d4;d5;s2;s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;s21;s21;s16;/rC:-1.614,-2.1138,0;-1.1658,-4.3044,0;-5.9953,-1.0784,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.8728,-3.0796,0;-.9069,-3.3384,0;1.7334,4.0126,0;-2.8387,-2.8208,0;-3.8046,-2.562,0;-4.7706,-2.3032,0;-5.7365,-2.0444,0;-.6481,-2.3726,0;.8674,-.4976,0;.8674,1.5126,0;-5.2882,-.3713,0;-6.9612,-.8196,0;-2.114,-1.2478,0;-2.1317,-4.5632,0;1.7334,-1.9976,0;.0014,3.0126,0;-.4587,-5.0115,0;1.7334,3.0126,0;-.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;-2.0022,-3.5626,0;-.424,-3.4679,0;2.2334,4.0126,0;1.2334,4.0126,0;1.7334,4.5126,0;-2.9681,-3.3038,0;-2.7093,-2.3379,0;-3.934,-3.045,0;-3.6752,-2.079,0;-4.9,-2.7861,0;-4.6412,-1.8202,0;-4.8052,-.5007,0;-5.4176,.1116,0;-7.0906,-.3367,0;-7.3148,-1.1732,0;-6.09,-2.3979,0;

Duplicates CHEMBL109254_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109254_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109254_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109254_p7.sdf

Formula	C₁₅H₂₄N₆O₆
MW	384.39
InChIKey	XCWCBDGDVLDSNP-BZRZKOEUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.7
logP	-0.1159
PSA	183.35
MR	104.721
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.74575
PM7_Total_Energy_ev	-5054.71624
PM7_Electronic_Energy_ev	-40606.07979
PM7_Dipole_Debye	14.69894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	374.8
PM7_COSMO_Volue_cubic_ang	433.34
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-4.465
PM7_Electronigativity_ev	4.465
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	2.3570850082761883
OPENEYE_Name	(2~{S},3~{R})-3-[3-(diaminomethyleneammonio)propyl]-1-(4-methoxycarbonylpiperazine-1-carbonyl)-4-oxo-azetidine-2-carboxylate
SMILES	C1(=O)C(C(N1C(=O)N2CCN(CC2)C(=O)OC)C(=O)[O-])CCC[NH+]=C(N)N
Canonical_SMILES	COC(=O)N1CCN(CC1)C(=O)N1C(=O)[C@@H]([C@H]1C(=O)O)CCC[NH]=C(N)N
InChI	1/C15H24N6O6/c1-27-15(26)20-7-5-19(6-8-20)14(25)21-10(12(23)24)9(11(21)22)3-2-4-18-13(16)17/h9-10H,2-8H2,1H3,(H,23,24)(H4,16,17,18)/f/h18H,16-17H2
InChI_3D	1S/C15H25N6O6/c1-27-15(26)20-7-5-19(6-8-20)14(25)21-10(12(23)24)9(11(21)22)3-2-4-18-13(16)17/h9-10,18H,2-8,16-17H2,1H3,(H,23,24)/t9-,10+/m1/s1
AuxInfo	1/1/N:12,14,13,15,6,7,8,9,10,11,1,2,3,4,5,20,21,16,18,19,17,22,23,26,24,25,27/E:(5,6)(7,8)(16,17)(23,24)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCN+NNNNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2s10;;s10;s13;s14;d3s15;s1s4s11;s4s6s7;s5s8s9;s3;s3;d1;d2;d4;d5;s2;s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;s21;s21;s16;/rC:-1.614,-2.1138,0;-1.1658,-4.3044,0;-5.9953,-1.0784,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.8728,-3.0796,0;-.9069,-3.3384,0;1.7334,4.0126,0;-2.8387,-2.8208,0;-3.8046,-2.562,0;-4.7706,-2.3032,0;-5.7365,-2.0444,0;-.6481,-2.3726,0;.8674,-.4976,0;.8674,1.5126,0;-5.2882,-.3713,0;-6.9612,-.8196,0;-2.114,-1.2478,0;-2.1317,-4.5632,0;1.7334,-1.9976,0;.0014,3.0126,0;-.4587,-5.0115,0;1.7334,3.0126,0;-.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;-2.0022,-3.5626,0;-.424,-3.4679,0;2.2334,4.0126,0;1.2334,4.0126,0;1.7334,4.5126,0;-2.9681,-3.3038,0;-2.7093,-2.3379,0;-3.934,-3.045,0;-3.6752,-2.079,0;-4.9,-2.7861,0;-4.6412,-1.8202,0;-4.8052,-.5007,0;-5.4176,.1116,0;-7.0906,-.3367,0;-7.3148,-1.1732,0;-6.09,-2.3979,0;
Duplicates	CHEMBL109254_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109254_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109254_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109254_p7.sdf