CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31376_m1_p0_t0 (9351)

Formula C₂₈H₂₅N₆O₁₀S₂

MW 669.66

InChIKey KNJIDNNRTFYMLP-WTYWHBBUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 73

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 16

HB_Donor 6

HB_Acceptor 11

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -4.09

logP 1.5361

PSA 273.72

MR 164.388

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.29416

PM7_Total_Energy_ev -8199.73571

PM7_Electronic_Energy_ev -77078.69296

PM7_Dipole_Debye 33.51103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.614

PM7_LUMO_Energy_ev -0.035

PM7_COSMO_Area_square_ang 597.22

PM7_COSMO_Volue_cubic_ang 721.82

PM7_Electron_Affinity_ev 0.035

PM7_Ionization_Energy_ev 6.614

PM7_Energy_Gap_ev 6.579

PM7_Global_Hardness_ev 3.2895

PM7_Global_Softness_ev 0.3039975680194558

PM7_Chemical_Potential_ev -3.3245

PM7_Electronigativity_ev 3.3245

PM7_Back_Donation_Energy_ev -0.822375

PM7_Electrophilicity_ev 1.679936198510412

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{R})-2-[(2-carboxy-1~{H}-imidazole-4-carbonyl)amino]-2-phenyl-acetyl]amino]-8-oxo-3-[[4-(2-sulfonatoethyl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])C[n+]4ccc(cc4)CCS(=O)(=O)[O-])NC(=O)c5c[nH]c(n5)C(=O)O

Canonical_SMILES O=C([C@@H](c1ccccc1)NC(=O)c1c[nH]c(n1)C(=O)O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[n+]1ccc(cc1)CCS(=O)(=O)O

InChI 1/C28H26N6O10S2/c35-23(18-12-29-22(30-18)28(40)41)31-19(16-4-2-1-3-5-16)24(36)32-20-25(37)34-21(27(38)39)17(14-45-26(20)34)13-33-9-6-15(7-10-33)8-11-46(42,43)44/h1-7,9-10,12,19-20,26H,8,11,13-14H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44)/p-1/fC28H25N6O10S2/h29,31-32,40H/q-1

InChI_3D 1S/C28H26N6O10S2/c35-23(18-12-29-22(30-18)28(40)41)31-19(16-4-2-1-3-5-16)24(36)32-20-25(37)34-21(27(38)39)17(14-45-26(20)34)13-33-9-6-15(7-10-33)8-11-46(42,43)44/h1-7,9-10,12,19-20,26H,8,11,13-14H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44)/p+1/t19-,20-,26-/m1/s1

AuxInfo 1/2/N:1,2,3,4,5,6,7,25,9,10,27,8,26,22,12,11,16,13,28,23,15,14,18,21,17,24,20,19,30,29,33,34,31,32,38,41,37,35,40,39,44,36,42,43,45,46/E:(2,3)(4,5)(6,7)(9,10)(38,39)(40,41)(42,43,44)/F:1,2,3,4,5,6,7,25,9,10,27,8,26,22,12,11,16,13,28,23,15,14,18,21,17,24,20,19,30,29,33,34,31,32,38,41,37,35,40,44,39,36,42,43,45,46/E:(2,3)(4,5)(6,7)(9,10)(38,39)(42,43,44)/CRV:33+1,42-1,46.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNO-O-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d4s5;s6d7;d8;;;d15;;s13;s14;s15;;s16;s17;s23;s12;s16;s25;s11s21;s13d14;s8s14;s9d10s26;s15s17s24;s18s28;s21s23;s20;;d17;d18;d19;d20;d21;;;s19;s22s24;s27s36d42d43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s30;s33;s34;s44;/rC:-9.0033,1.8718,0;-8.5058,2.7393,0;-8.5058,1.0043,0;-7.5006,2.7393,0;-7.5006,1.0043,0;2.6047,-2.5117,0;3.4745,-1.0105,0;-3.5686,4.9607,0;1.7349,-2.0078,0;2.6047,-.5065,0;-6.9929,1.8718,0;3.4701,-2.0105,0;-4.3769,4.3718,0;-4.8776,5.9144,0;-.8716,-.4998,0;;-2.7429,.0003,0;-4.3769,3.3718,0;-5.4654,6.7234,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;4.3353,-2.5118,0;.8653,-.5013,0;5.2006,-3.0131,0;-5.2429,1.8718,0;-5.1862,4.9615,0;-3.8732,5.9135,0;1.7305,-1.0026,0;-1.7375,.0003,0;-5.2429,2.8718,0;-3.7429,1.0058,0;-.0079,-2.0011,0;6.9311,-4.0158,0;-3.45,-.7068,0;-3.5108,2.8718,0;-6.4599,6.6189,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;6.5672,-2.6492,0;5.5645,-4.3797,0;-5.0587,7.637,0;-.8713,1.5112,0;6.0658,-3.5144,0;-9.5033,1.8718,0;-8.7564,3.172,0;-8.7564,.5717,0;-7.2519,3.1731,0;-7.2519,.5706,0;2.6047,-3.0117,0;3.9082,-.7618,0;-3.0934,4.8054,0;1.3023,-2.2584,0;2.607,-.0065,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;4.586,-2.0792,0;4.0847,-2.9444,0;1.1159,-.0687,0;.6146,-.9339,0;5.4512,-2.5805,0;4.9499,-3.4458,0;-5.2429,1.3718,0;-3.5781,6.3171,0;-5.6759,3.1218,0;-3.9929,.5728,0;-5.3526,8.0415,0;

Duplicates ChEBI31376_m1_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31376_m1_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31376_m1_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31376_m1_p0_t0.sdf

Formula	C₂₈H₂₅N₆O₁₀S₂
MW	669.66
InChIKey	KNJIDNNRTFYMLP-WTYWHBBUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	73
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	16
HB_Donor	6
HB_Acceptor	11
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-4.09
logP	1.5361
PSA	273.72
MR	164.388
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.29416
PM7_Total_Energy_ev	-8199.73571
PM7_Electronic_Energy_ev	-77078.69296
PM7_Dipole_Debye	33.51103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.614
PM7_LUMO_Energy_ev	-0.035
PM7_COSMO_Area_square_ang	597.22
PM7_COSMO_Volue_cubic_ang	721.82
PM7_Electron_Affinity_ev	0.035
PM7_Ionization_Energy_ev	6.614
PM7_Energy_Gap_ev	6.579
PM7_Global_Hardness_ev	3.2895
PM7_Global_Softness_ev	0.3039975680194558
PM7_Chemical_Potential_ev	-3.3245
PM7_Electronigativity_ev	3.3245
PM7_Back_Donation_Energy_ev	-0.822375
PM7_Electrophilicity_ev	1.679936198510412
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{R})-2-[(2-carboxy-1~{H}-imidazole-4-carbonyl)amino]-2-phenyl-acetyl]amino]-8-oxo-3-[[4-(2-sulfonatoethyl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])C[n+]4ccc(cc4)CCS(=O)(=O)[O-])NC(=O)c5c[nH]c(n5)C(=O)O
Canonical_SMILES	O=C([C@@H](c1ccccc1)NC(=O)c1c[nH]c(n1)C(=O)O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[n+]1ccc(cc1)CCS(=O)(=O)O
InChI	1/C28H26N6O10S2/c35-23(18-12-29-22(30-18)28(40)41)31-19(16-4-2-1-3-5-16)24(36)32-20-25(37)34-21(27(38)39)17(14-45-26(20)34)13-33-9-6-15(7-10-33)8-11-46(42,43)44/h1-7,9-10,12,19-20,26H,8,11,13-14H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44)/p-1/fC28H25N6O10S2/h29,31-32,40H/q-1
InChI_3D	1S/C28H26N6O10S2/c35-23(18-12-29-22(30-18)28(40)41)31-19(16-4-2-1-3-5-16)24(36)32-20-25(37)34-21(27(38)39)17(14-45-26(20)34)13-33-9-6-15(7-10-33)8-11-46(42,43)44/h1-7,9-10,12,19-20,26H,8,11,13-14H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44)/p+1/t19-,20-,26-/m1/s1
AuxInfo	1/2/N:1,2,3,4,5,6,7,25,9,10,27,8,26,22,12,11,16,13,28,23,15,14,18,21,17,24,20,19,30,29,33,34,31,32,38,41,37,35,40,39,44,36,42,43,45,46/E:(2,3)(4,5)(6,7)(9,10)(38,39)(40,41)(42,43,44)/F:1,2,3,4,5,6,7,25,9,10,27,8,26,22,12,11,16,13,28,23,15,14,18,21,17,24,20,19,30,29,33,34,31,32,38,41,37,35,40,44,39,36,42,43,45,46/E:(2,3)(4,5)(6,7)(9,10)(38,39)(42,43,44)/CRV:33+1,42-1,46.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNO-O-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d4s5;s6d7;d8;;;d15;;s13;s14;s15;;s16;s17;s23;s12;s16;s25;s11s21;s13d14;s8s14;s9d10s26;s15s17s24;s18s28;s21s23;s20;;d17;d18;d19;d20;d21;;;s19;s22s24;s27s36d42d43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s30;s33;s34;s44;/rC:-9.0033,1.8718,0;-8.5058,2.7393,0;-8.5058,1.0043,0;-7.5006,2.7393,0;-7.5006,1.0043,0;2.6047,-2.5117,0;3.4745,-1.0105,0;-3.5686,4.9607,0;1.7349,-2.0078,0;2.6047,-.5065,0;-6.9929,1.8718,0;3.4701,-2.0105,0;-4.3769,4.3718,0;-4.8776,5.9144,0;-.8716,-.4998,0;;-2.7429,.0003,0;-4.3769,3.3718,0;-5.4654,6.7234,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;4.3353,-2.5118,0;.8653,-.5013,0;5.2006,-3.0131,0;-5.2429,1.8718,0;-5.1862,4.9615,0;-3.8732,5.9135,0;1.7305,-1.0026,0;-1.7375,.0003,0;-5.2429,2.8718,0;-3.7429,1.0058,0;-.0079,-2.0011,0;6.9311,-4.0158,0;-3.45,-.7068,0;-3.5108,2.8718,0;-6.4599,6.6189,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;6.5672,-2.6492,0;5.5645,-4.3797,0;-5.0587,7.637,0;-.8713,1.5112,0;6.0658,-3.5144,0;-9.5033,1.8718,0;-8.7564,3.172,0;-8.7564,.5717,0;-7.2519,3.1731,0;-7.2519,.5706,0;2.6047,-3.0117,0;3.9082,-.7618,0;-3.0934,4.8054,0;1.3023,-2.2584,0;2.607,-.0065,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;4.586,-2.0792,0;4.0847,-2.9444,0;1.1159,-.0687,0;.6146,-.9339,0;5.4512,-2.5805,0;4.9499,-3.4458,0;-5.2429,1.3718,0;-3.5781,6.3171,0;-5.6759,3.1218,0;-3.9929,.5728,0;-5.3526,8.0415,0;
Duplicates	ChEBI31376_m1_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31376_m1_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31376_m1_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31376_m1_p0_t0.sdf