CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31377_m1_t0 (9352)

Formula C₂₅H₂₃N₈O₇S₂

MW 611.63

InChIKey PWAUCHMQEXVFJR-IUIPYCFKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 66

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 15

HB_Donor 5

HB_Acceptor 11

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -0.22

logP 1.0464

PSA 263.36

MR 152.548

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.0528

PM7_Total_Energy_ev -7291.18584

PM7_Electronic_Energy_ev -67984.47118

PM7_Dipole_Debye 24.16325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.863

PM7_LUMO_Energy_ev 0.427

PM7_COSMO_Area_square_ang 545.26

PM7_COSMO_Volue_cubic_ang 658.29

PM7_Electron_Affinity_ev -0.427

PM7_Ionization_Energy_ev 5.863

PM7_Energy_Gap_ev 6.29

PM7_Global_Hardness_ev 3.145

PM7_Global_Softness_ev 0.3179650238473768

PM7_Chemical_Potential_ev -2.718

PM7_Electronigativity_ev 2.718

PM7_Back_Donation_Energy_ev -0.78625

PM7_Electrophilicity_ev 1.174487122416534

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{R})-2-[(4-hydroxy-6-methyl-pyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1cc(ccc1C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])CSc4nnnn4C)NC(=O)c5cnc(cc5O)C)O

Canonical_SMILES Oc1ccc(cc1)[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)NC(=O)c1cnc(cc1O)C

InChI 1/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/p-1/fC25H23N8O7S2/h27-28,35H/q-1

InChI_3D 1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,19,24,11,8,14,9,7,10,25,20,13,16,18,15,21,17,12,26,32,33,27,28,29,30,31,39,40,36,38,35,34,37,41,42/E:(3,4)(5,6)(39,40)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNO-OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d6;s1d2;s3d4;d5s7;s5;;;d13;;s7;s13;;s14;s15;s20;s11;;s14;s8s18;s6d11;d12;s27;d28;s12s23s29;s13s15s21;s16s25;s18s20;s17;d15;d16;d17;d18;s9;s10;s19s21;s12s24;s1;s2;s3;s4;s5;s6;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s32;s33;s39;s40;/rC:-7.4904,1.0043,0;-7.4904,2.7393,0;-8.4956,1.0043,0;-8.4956,2.7393,0;-3.5072,5.8731,0;-5.2467,4.8757,0;-4.3769,4.3718,0;-6.9929,1.8718,0;-9.0033,1.8718,0;-3.5115,4.8731,0;-4.377,6.377,0;2.5973,-.504,0;-.8716,-.4998,0;;-2.7429,.0003,0;-4.3769,3.3718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-4.3726,7.377,0;3.7147,-1.8938,0;.8653,-.5013,0;-5.2429,1.8718,0;-5.2511,5.8808,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-5.2429,2.8718,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-3.5108,2.8718,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-10.0033,1.8718,0;-2.6462,4.3718,0;-.8713,1.5112,0;1.7305,-1.0026,0;-7.2398,.5717,0;-7.2398,3.172,0;-8.7443,.5706,0;-8.7443,3.1731,0;-3.0735,6.1219,0;-5.6793,4.625,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-3.8726,7.3748,0;-4.8726,7.3792,0;-4.3704,7.877,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;.6146,-.9339,0;1.1159,-.0687,0;-5.2429,1.3718,0;-5.6759,3.1218,0;-3.9929,.5728,0;-10.2533,1.4388,0;-2.2129,4.6212,0;

Duplicates ChEBI31377_m1_t0;ChEBI59214_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31377_m1_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31377_m1_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31377_m1_t0.sdf

Formula	C₂₅H₂₃N₈O₇S₂
MW	611.63
InChIKey	PWAUCHMQEXVFJR-IUIPYCFKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	66
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	15
HB_Donor	5
HB_Acceptor	11
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-0.22
logP	1.0464
PSA	263.36
MR	152.548
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.0528
PM7_Total_Energy_ev	-7291.18584
PM7_Electronic_Energy_ev	-67984.47118
PM7_Dipole_Debye	24.16325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.863
PM7_LUMO_Energy_ev	0.427
PM7_COSMO_Area_square_ang	545.26
PM7_COSMO_Volue_cubic_ang	658.29
PM7_Electron_Affinity_ev	-0.427
PM7_Ionization_Energy_ev	5.863
PM7_Energy_Gap_ev	6.29
PM7_Global_Hardness_ev	3.145
PM7_Global_Softness_ev	0.3179650238473768
PM7_Chemical_Potential_ev	-2.718
PM7_Electronigativity_ev	2.718
PM7_Back_Donation_Energy_ev	-0.78625
PM7_Electrophilicity_ev	1.174487122416534
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{R})-2-[(4-hydroxy-6-methyl-pyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1cc(ccc1C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])CSc4nnnn4C)NC(=O)c5cnc(cc5O)C)O
Canonical_SMILES	Oc1ccc(cc1)[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)NC(=O)c1cnc(cc1O)C
InChI	1/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/p-1/fC25H23N8O7S2/h27-28,35H/q-1
InChI_3D	1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,19,24,11,8,14,9,7,10,25,20,13,16,18,15,21,17,12,26,32,33,27,28,29,30,31,39,40,36,38,35,34,37,41,42/E:(3,4)(5,6)(39,40)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNO-OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d6;s1d2;s3d4;d5s7;s5;;;d13;;s7;s13;;s14;s15;s20;s11;;s14;s8s18;s6d11;d12;s27;d28;s12s23s29;s13s15s21;s16s25;s18s20;s17;d15;d16;d17;d18;s9;s10;s19s21;s12s24;s1;s2;s3;s4;s5;s6;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s32;s33;s39;s40;/rC:-7.4904,1.0043,0;-7.4904,2.7393,0;-8.4956,1.0043,0;-8.4956,2.7393,0;-3.5072,5.8731,0;-5.2467,4.8757,0;-4.3769,4.3718,0;-6.9929,1.8718,0;-9.0033,1.8718,0;-3.5115,4.8731,0;-4.377,6.377,0;2.5973,-.504,0;-.8716,-.4998,0;;-2.7429,.0003,0;-4.3769,3.3718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-4.3726,7.377,0;3.7147,-1.8938,0;.8653,-.5013,0;-5.2429,1.8718,0;-5.2511,5.8808,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-5.2429,2.8718,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-3.5108,2.8718,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-10.0033,1.8718,0;-2.6462,4.3718,0;-.8713,1.5112,0;1.7305,-1.0026,0;-7.2398,.5717,0;-7.2398,3.172,0;-8.7443,.5706,0;-8.7443,3.1731,0;-3.0735,6.1219,0;-5.6793,4.625,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-3.8726,7.3748,0;-4.8726,7.3792,0;-4.3704,7.877,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;.6146,-.9339,0;1.1159,-.0687,0;-5.2429,1.3718,0;-5.6759,3.1218,0;-3.9929,.5728,0;-10.2533,1.4388,0;-2.2129,4.6212,0;
Duplicates	ChEBI31377_m1_t0;ChEBI59214_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31377_m1_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31377_m1_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31377_m1_t0.sdf