CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3493_t1 (1310)

Formula C₂₅H₂₆N₉O₈S₂

MW 644.66

InChIKey NCQMUDHYSPDLLE-RWTSOEQMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 71

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 17

HB_Donor 3

HB_Acceptor 11

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP -1.21

logP -0.6939

PSA 271.19

MR 165.552

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.14898

PM7_Total_Energy_ev -7812.15847

PM7_Electronic_Energy_ev -77436.78899

PM7_Dipole_Debye 26.25541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.84

PM7_LUMO_Energy_ev 0.817

PM7_COSMO_Area_square_ang 546.83

PM7_COSMO_Volue_cubic_ang 692.25

PM7_Electron_Affinity_ev -0.817

PM7_Ionization_Energy_ev 5.84

PM7_Energy_Gap_ev 6.657

PM7_Global_Hardness_ev 3.3285

PM7_Global_Softness_ev 0.3004356316659156

PM7_Chemical_Potential_ev -2.5115

PM7_Electronigativity_ev 2.5115

PM7_Back_Donation_Energy_ev -0.832125

PM7_Electrophilicity_ev 0.9475187396725252

OPENEYE_Name (2~{S},3~{S},6~{R},7~{Z})-7-[(2~{R})-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]imino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1cc(ccc1C(C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])CSc4nnnn4C)NC(=O)N5C(=O)C(=O)N(CC5)CC)O

Canonical_SMILES CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c1ccc(cc1)O)C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)CSc1nnnn1C

InChI 1/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,13,15,17,22,35H,3,8-11H2,1-2H3,(H,27,42)(H,40,41)/p-1/fC25H26N9O8S2/h27H/q-1

InChI_3D 1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,13,15,17,22,35H,3,8-11H2,1-2H3,(H,27,42)(H,40,41)/b26-16-/t13-,15+,17-,22+/m0/s1

AuxInfo 1/1/N:21,22,24,1,2,3,4,18,17,16,23,5,9,6,25,19,8,14,12,11,10,20,13,15,7,33,34,26,27,28,29,32,31,30,41,39,37,36,35,38,42,40,43,44/E:(4,5)(6,7)(40,41)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s10;;s8;;;s9;;s17;s12;s19;;;s9;s21;s5s14;d7;s26;d27;s7s22s28;s8s12s20;s10s15s17;s11s18s24;s14w19;s15s25;d10;d11;d12;d13;d14;d15;s6;s13;s16s20;s7s23;s1;s2;s3;s4;s8;s9;s16;s16;s17;s17;s18;s18;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s34;s41;/rC:-6.0988,4.3638,0;-7.3257,3.137,0;-6.8096,5.0746,0;-8.0365,3.8478,0;-6.3605,3.3986,0;-7.782,4.8202,0;3.309,2.1185,0;-.8716,-.4998,0;;-6.0169,-1.1841,0;-6.7277,-1.8949,0;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;-5.5713,.4882,0;.0001,1.0055,0;-7.2436,.0425,0;-7.9543,-.6682,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-9.1141,-3.0546,0;5.0585,1.773,0;1.7237,.3021,0;-8.407,-2.3475,0;-5.123,2.1612,0;2.7481,2.9464,0;3.3651,3.7353,0;4.307,3.3943,0;4.2718,2.3903,0;-1.7375,.0003,0;-6.2784,-.2189,0;-7.6999,-1.6404,0;-3.45,1.7129,0;-5.8301,1.4541,0;-5.0507,-1.4416,0;-6.466,-2.86,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-4.6054,.2293,0;-8.4892,5.5273,0;-1.1742,-2.2052,0;-.8713,1.5112,0;2.7087,.4747,0;-5.6157,4.4925,0;-7.4544,2.6539,0;-6.6788,5.5572,0;-8.519,3.717,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-7.6529,.3297,0;-7.0315,.4953,0;-8.4083,-.8777,0;-8.2403,-.258,0;-1.8679,1.4885,0;-8.7605,-3.4081,0;-9.4676,-2.701,0;-9.4676,-3.4081,0;4.7498,1.3796,0;5.3672,2.1663,0;5.4518,1.4643,0;1.81,-.1904,0;1.6374,.7946,0;-8.7605,-1.9939,0;-8.0534,-2.701,0;-4.7695,2.5147,0;-6.3131,1.5835,0;-8.3597,6.0103,0;

Duplicates ChEBI3493_t1;ChEBI3494_m1_t1;ChEBI95224_t1;ChEBI184853_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3493_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3493_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3493_t1.sdf

Formula	C₂₅H₂₆N₉O₈S₂
MW	644.66
InChIKey	NCQMUDHYSPDLLE-RWTSOEQMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	71
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	17
HB_Donor	3
HB_Acceptor	11
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	-1.21
logP	-0.6939
PSA	271.19
MR	165.552
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.14898
PM7_Total_Energy_ev	-7812.15847
PM7_Electronic_Energy_ev	-77436.78899
PM7_Dipole_Debye	26.25541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.84
PM7_LUMO_Energy_ev	0.817
PM7_COSMO_Area_square_ang	546.83
PM7_COSMO_Volue_cubic_ang	692.25
PM7_Electron_Affinity_ev	-0.817
PM7_Ionization_Energy_ev	5.84
PM7_Energy_Gap_ev	6.657
PM7_Global_Hardness_ev	3.3285
PM7_Global_Softness_ev	0.3004356316659156
PM7_Chemical_Potential_ev	-2.5115
PM7_Electronigativity_ev	2.5115
PM7_Back_Donation_Energy_ev	-0.832125
PM7_Electrophilicity_ev	0.9475187396725252
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-7-[(2~{R})-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]imino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1cc(ccc1C(C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])CSc4nnnn4C)NC(=O)N5C(=O)C(=O)N(CC5)CC)O
Canonical_SMILES	CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c1ccc(cc1)O)C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)CSc1nnnn1C
InChI	1/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,13,15,17,22,35H,3,8-11H2,1-2H3,(H,27,42)(H,40,41)/p-1/fC25H26N9O8S2/h27H/q-1
InChI_3D	1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,13,15,17,22,35H,3,8-11H2,1-2H3,(H,27,42)(H,40,41)/b26-16-/t13-,15+,17-,22+/m0/s1
AuxInfo	1/1/N:21,22,24,1,2,3,4,18,17,16,23,5,9,6,25,19,8,14,12,11,10,20,13,15,7,33,34,26,27,28,29,32,31,30,41,39,37,36,35,38,42,40,43,44/E:(4,5)(6,7)(40,41)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s10;;s8;;;s9;;s17;s12;s19;;;s9;s21;s5s14;d7;s26;d27;s7s22s28;s8s12s20;s10s15s17;s11s18s24;s14w19;s15s25;d10;d11;d12;d13;d14;d15;s6;s13;s16s20;s7s23;s1;s2;s3;s4;s8;s9;s16;s16;s17;s17;s18;s18;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s34;s41;/rC:-6.0988,4.3638,0;-7.3257,3.137,0;-6.8096,5.0746,0;-8.0365,3.8478,0;-6.3605,3.3986,0;-7.782,4.8202,0;3.309,2.1185,0;-.8716,-.4998,0;;-6.0169,-1.1841,0;-6.7277,-1.8949,0;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;-5.5713,.4882,0;.0001,1.0055,0;-7.2436,.0425,0;-7.9543,-.6682,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-9.1141,-3.0546,0;5.0585,1.773,0;1.7237,.3021,0;-8.407,-2.3475,0;-5.123,2.1612,0;2.7481,2.9464,0;3.3651,3.7353,0;4.307,3.3943,0;4.2718,2.3903,0;-1.7375,.0003,0;-6.2784,-.2189,0;-7.6999,-1.6404,0;-3.45,1.7129,0;-5.8301,1.4541,0;-5.0507,-1.4416,0;-6.466,-2.86,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-4.6054,.2293,0;-8.4892,5.5273,0;-1.1742,-2.2052,0;-.8713,1.5112,0;2.7087,.4747,0;-5.6157,4.4925,0;-7.4544,2.6539,0;-6.6788,5.5572,0;-8.519,3.717,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-7.6529,.3297,0;-7.0315,.4953,0;-8.4083,-.8777,0;-8.2403,-.258,0;-1.8679,1.4885,0;-8.7605,-3.4081,0;-9.4676,-2.701,0;-9.4676,-3.4081,0;4.7498,1.3796,0;5.3672,2.1663,0;5.4518,1.4643,0;1.81,-.1904,0;1.6374,.7946,0;-8.7605,-1.9939,0;-8.0534,-2.701,0;-4.7695,2.5147,0;-6.3131,1.5835,0;-8.3597,6.0103,0;
Duplicates	ChEBI3493_t1;ChEBI3494_m1_t1;ChEBI95224_t1;ChEBI184853_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3493_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3493_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3493_t1.sdf