CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8932_p7_t0 (4016)

Formula C₁₈H₂₁N₆O₇S

MW 465.46

InChIKey POHHFIIXXRDDJW-XCLSTAABNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -3.46

logP -0.1732

PSA 239.02

MR 113.422

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.13296

PM7_Total_Energy_ev -5855.72259

PM7_Electronic_Energy_ev -47607.36818

PM7_Dipole_Debye 15.51238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.758

PM7_LUMO_Energy_ev 1.382

PM7_COSMO_Area_square_ang 435.98

PM7_COSMO_Volue_cubic_ang 534.49

PM7_Electron_Affinity_ev -1.382

PM7_Ionization_Energy_ev 5.758

PM7_Energy_Gap_ev 7.14

PM7_Global_Hardness_ev 3.57

PM7_Global_Softness_ev 0.2801120448179272

PM7_Chemical_Potential_ev -2.188

PM7_Electronigativity_ev 2.188

PM7_Back_Donation_Energy_ev -0.8925

PM7_Electrophilicity_ev 0.6704963585434174

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-1-[[2-(4-azidophenyl)-2-oxo-ethyl]sulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1cc(ccc1C(=O)CSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])N=[N+]=[N-]

Canonical_SMILES N=[N]=Nc1ccc(cc1)C(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C18H22N6O7S/c19-12(18(30)31)5-6-15(26)22-13(17(29)21-7-16(27)28)8-32-9-14(25)10-1-3-11(4-2-10)23-24-20/h1-4,12-13H,5-9,19H2,(H,21,29)(H,22,26)(H,27,28)(H,30,31)/p-1/fC18H21N6O7S/h19,21-22H/q-1

InChI_3D 1S/C18H23N6O7S/c19-12(18(30)31)5-6-15(26)22-13(17(29)21-7-16(27)28)8-32-9-14(25)10-1-3-11(4-2-10)23-24-20/h1-4,12-13,20H,5-9,19H2,(H,21,29)(H,22,26)(H,27,28)(H,30,31)/p+1/t12-,13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,15,13,14,16,12,5,6,18,17,7,8,10,9,11,22,19,23,24,20,21,25,26,28,30,27,29,31,32/E:(1,2)(3,4)(27,28)(30,31)/F:m/E:m/CRV:24.5/rA:53cCCCCCCCCCCCCCCCCCCN-NN+N+NNOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s7;s8;s10;s13;;s9s16;s11s15;;s6;d19d20;s18;s9s14;s8s17;d7;d8;d9;d10;d11;s10;s11;s12s16;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;s22;s23;s24;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;1.9641,-3.866,0;4.3301,-3.5,0;6.9282,-4,0;1.3301,-6.9641,0;.866,-1.5,0;1.4641,-4.7321,0;6.0622,-3.5,0;.9641,-5.5981,0;2.5981,-2.5,0;3.4641,-3,0;.4641,-6.4641,0;-1.7321,4.0104,0;0,3.0104,0;-.866,3.5104,0;-.0359,-7.3301,0;5.1962,-3,0;2.9641,-3.866,0;-.866,-1.5,0;1.4641,-3,0;4.3301,-4.5,0;6.9282,-5,0;2.1962,-6.4641,0;7.7942,-3.5,0;1.3301,-7.9641,0;1.7321,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.0311,-4.4821,0;1.8971,-4.9821,0;5.8122,-3.933,0;6.3122,-3.067,0;.5311,-5.3481,0;1.3971,-5.8481,0;2.3481,-2.933,0;2.8481,-2.067,0;3.7141,-2.567,0;.0311,-6.2141,0;-.4689,-7.0801,0;.3971,-7.5801,0;5.1962,-2.5,0;3.2141,-4.299,0;-.2859,-7.7631,0;

Duplicates ChEBI8932_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8932_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8932_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8932_p7_t0.sdf

Formula	C₁₈H₂₁N₆O₇S
MW	465.46
InChIKey	POHHFIIXXRDDJW-XCLSTAABNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-3.46
logP	-0.1732
PSA	239.02
MR	113.422
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.13296
PM7_Total_Energy_ev	-5855.72259
PM7_Electronic_Energy_ev	-47607.36818
PM7_Dipole_Debye	15.51238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.758
PM7_LUMO_Energy_ev	1.382
PM7_COSMO_Area_square_ang	435.98
PM7_COSMO_Volue_cubic_ang	534.49
PM7_Electron_Affinity_ev	-1.382
PM7_Ionization_Energy_ev	5.758
PM7_Energy_Gap_ev	7.14
PM7_Global_Hardness_ev	3.57
PM7_Global_Softness_ev	0.2801120448179272
PM7_Chemical_Potential_ev	-2.188
PM7_Electronigativity_ev	2.188
PM7_Back_Donation_Energy_ev	-0.8925
PM7_Electrophilicity_ev	0.6704963585434174
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-1-[[2-(4-azidophenyl)-2-oxo-ethyl]sulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc(ccc1C(=O)CSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])N=[N+]=[N-]
Canonical_SMILES	N=[N]=Nc1ccc(cc1)C(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C18H22N6O7S/c19-12(18(30)31)5-6-15(26)22-13(17(29)21-7-16(27)28)8-32-9-14(25)10-1-3-11(4-2-10)23-24-20/h1-4,12-13H,5-9,19H2,(H,21,29)(H,22,26)(H,27,28)(H,30,31)/p-1/fC18H21N6O7S/h19,21-22H/q-1
InChI_3D	1S/C18H23N6O7S/c19-12(18(30)31)5-6-15(26)22-13(17(29)21-7-16(27)28)8-32-9-14(25)10-1-3-11(4-2-10)23-24-20/h1-4,12-13,20H,5-9,19H2,(H,21,29)(H,22,26)(H,27,28)(H,30,31)/p+1/t12-,13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,15,13,14,16,12,5,6,18,17,7,8,10,9,11,22,19,23,24,20,21,25,26,28,30,27,29,31,32/E:(1,2)(3,4)(27,28)(30,31)/F:m/E:m/CRV:24.5/rA:53cCCCCCCCCCCCCCCCCCCN-NN+N+NNOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s7;s8;s10;s13;;s9s16;s11s15;;s6;d19d20;s18;s9s14;s8s17;d7;d8;d9;d10;d11;s10;s11;s12s16;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;s22;s23;s24;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;1.9641,-3.866,0;4.3301,-3.5,0;6.9282,-4,0;1.3301,-6.9641,0;.866,-1.5,0;1.4641,-4.7321,0;6.0622,-3.5,0;.9641,-5.5981,0;2.5981,-2.5,0;3.4641,-3,0;.4641,-6.4641,0;-1.7321,4.0104,0;0,3.0104,0;-.866,3.5104,0;-.0359,-7.3301,0;5.1962,-3,0;2.9641,-3.866,0;-.866,-1.5,0;1.4641,-3,0;4.3301,-4.5,0;6.9282,-5,0;2.1962,-6.4641,0;7.7942,-3.5,0;1.3301,-7.9641,0;1.7321,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.0311,-4.4821,0;1.8971,-4.9821,0;5.8122,-3.933,0;6.3122,-3.067,0;.5311,-5.3481,0;1.3971,-5.8481,0;2.3481,-2.933,0;2.8481,-2.067,0;3.7141,-2.567,0;.0311,-6.2141,0;-.4689,-7.0801,0;.3971,-7.5801,0;5.1962,-2.5,0;3.2141,-4.299,0;-.2859,-7.7631,0;
Duplicates	ChEBI8932_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8932_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8932_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8932_p7_t0.sdf