CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109947_p7 (10728)

Formula C₁₈H₃₁N₇O₅

MW 425.49

InChIKey ABNTXKAUVWBRSK-VUVPTNNRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 12

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 -3.15

logP 0.5795

PSA 177.36

MR 120.953

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.42684

PM7_Total_Energy_ev -5408.86716

PM7_Electronic_Energy_ev -49012.09715

PM7_Dipole_Debye 13.46186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.336

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 411.77

PM7_COSMO_Volue_cubic_ang 504.47

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 8.336

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -4.352

PM7_Electronigativity_ev 4.352

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 2.376995983935743

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

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

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

InChI 1/C18H31N7O5/c1-3-22(4-2)17(29)23-8-10-24(11-9-23)18(30)25-13(15(27)28)12(14(25)26)6-5-7-21-16(19)20/h12-13H,3-11H2,1-2H3,(H,27,28)(H4,19,20,21)/f/h21H,19-20H2

InChI_3D 1S/C18H32N7O5/c1-3-22(4-2)17(29)23-8-10-24(11-9-23)18(30)25-13(15(27)28)12(14(25)26)6-5-7-21-16(19)20/h12-13,21H,3-11,19-20H2,1-2H3,(H,27,28)/t12-,13+/m1/s1

AuxInfo 1/1/N:12,13,17,18,15,14,16,8,9,6,7,10,11,1,2,3,5,4,23,24,19,25,22,21,20,26,27,30,29,28/E:(1,2)(3,4)(8,9)(10,11)(19,20)(27,28)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2s10;;;s10;s14;s15;s12;s13;d3s16;s1s4s11;s4s6s7;s5s8s9;s3;s3;s5s17s18;d1;d2;d4;d5;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;s24;s24;s19;/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;1.7334,5.0126,0;3.4655,2.0126,0;-2.8387,-2.8208,0;-3.8046,-2.562,0;-4.7706,-2.3032,0;1.7334,4.0126,0;2.5995,2.5126,0;-5.7365,-2.0444,0;-.6481,-2.3726,0;.8674,-.4976,0;.8674,1.5126,0;-5.2882,-.3713,0;-6.9612,-.8196,0;1.7334,3.0126,0;-2.114,-1.2478,0;-2.1317,-4.5632,0;1.7334,-1.9976,0;.0014,3.0126,0;-.4587,-5.0115,0;-.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;1.2334,5.0126,0;2.2334,5.0126,0;1.7334,5.5126,0;3.2155,1.5796,0;3.7155,2.4456,0;3.8985,1.7626,0;-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;2.2334,4.0126,0;1.2334,4.0126,0;2.3495,2.0796,0;2.8495,2.9456,0;-4.8052,-.5007,0;-5.4176,.1116,0;-7.0906,-.3367,0;-7.3148,-1.1732,0;-6.09,-2.3979,0;

Duplicates CHEMBL109947_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109947_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109947_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109947_p7.sdf

Formula	C₁₈H₃₁N₇O₅
MW	425.49
InChIKey	ABNTXKAUVWBRSK-VUVPTNNRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	12
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	-3.15
logP	0.5795
PSA	177.36
MR	120.953
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.42684
PM7_Total_Energy_ev	-5408.86716
PM7_Electronic_Energy_ev	-49012.09715
PM7_Dipole_Debye	13.46186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.336
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	411.77
PM7_COSMO_Volue_cubic_ang	504.47
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	8.336
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-4.352
PM7_Electronigativity_ev	4.352
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	2.376995983935743
OPENEYE_Name	(2~{S},3~{R})-3-[3-(diaminomethyleneammonio)propyl]-1-[4-(diethylcarbamoyl)piperazine-1-carbonyl]-4-oxo-azetidine-2-carboxylate
SMILES	C1(=O)C(C(N1C(=O)N2CCN(CC2)C(=O)N(CC)CC)C(=O)[O-])CCC[NH+]=C(N)N
Canonical_SMILES	CCN(C(=O)N1CCN(CC1)C(=O)N1C(=O)[C@@H]([C@H]1C(=O)O)CCC[NH]=C(N)N)CC
InChI	1/C18H31N7O5/c1-3-22(4-2)17(29)23-8-10-24(11-9-23)18(30)25-13(15(27)28)12(14(25)26)6-5-7-21-16(19)20/h12-13H,3-11H2,1-2H3,(H,27,28)(H4,19,20,21)/f/h21H,19-20H2
InChI_3D	1S/C18H32N7O5/c1-3-22(4-2)17(29)23-8-10-24(11-9-23)18(30)25-13(15(27)28)12(14(25)26)6-5-7-21-16(19)20/h12-13,21H,3-11,19-20H2,1-2H3,(H,27,28)/t12-,13+/m1/s1
AuxInfo	1/1/N:12,13,17,18,15,14,16,8,9,6,7,10,11,1,2,3,5,4,23,24,19,25,22,21,20,26,27,30,29,28/E:(1,2)(3,4)(8,9)(10,11)(19,20)(27,28)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2s10;;;s10;s14;s15;s12;s13;d3s16;s1s4s11;s4s6s7;s5s8s9;s3;s3;s5s17s18;d1;d2;d4;d5;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;s24;s24;s19;/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;1.7334,5.0126,0;3.4655,2.0126,0;-2.8387,-2.8208,0;-3.8046,-2.562,0;-4.7706,-2.3032,0;1.7334,4.0126,0;2.5995,2.5126,0;-5.7365,-2.0444,0;-.6481,-2.3726,0;.8674,-.4976,0;.8674,1.5126,0;-5.2882,-.3713,0;-6.9612,-.8196,0;1.7334,3.0126,0;-2.114,-1.2478,0;-2.1317,-4.5632,0;1.7334,-1.9976,0;.0014,3.0126,0;-.4587,-5.0115,0;-.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;1.2334,5.0126,0;2.2334,5.0126,0;1.7334,5.5126,0;3.2155,1.5796,0;3.7155,2.4456,0;3.8985,1.7626,0;-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;2.2334,4.0126,0;1.2334,4.0126,0;2.3495,2.0796,0;2.8495,2.9456,0;-4.8052,-.5007,0;-5.4176,.1116,0;-7.0906,-.3367,0;-7.3148,-1.1732,0;-6.09,-2.3979,0;
Duplicates	CHEMBL109947_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109947_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109947_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109947_p7.sdf