CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00430_t1 (435)

Formula C₂₅H₂₃N₈O₇S₂

MW 611.63

InChIKey SWNAATCEPPPDMJ-BMEGICHCNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 66

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 4

HB_Acceptor 10

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -0.07

logP 0.4567

PSA 263.43

MR 154.708

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.82166

PM7_Total_Energy_ev -7289.59813

PM7_Electronic_Energy_ev -72598.48889

PM7_Dipole_Debye 21.56467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.981

PM7_LUMO_Energy_ev 0.978

PM7_COSMO_Area_square_ang 498.7

PM7_COSMO_Volue_cubic_ang 665.53

PM7_Electron_Affinity_ev -0.978

PM7_Ionization_Energy_ev 5.981

PM7_Energy_Gap_ev 6.959

PM7_Global_Hardness_ev 3.4795

PM7_Global_Softness_ev 0.28739761459979885

PM7_Chemical_Potential_ev -2.5015

PM7_Electronigativity_ev 2.5015

PM7_Back_Donation_Energy_ev -0.869875

PM7_Electrophilicity_ev 0.899195610001437

OPENEYE_Name (2~{S},3~{S},6~{R},7~{Z})-7-[(2~{R})-2-(4-hydroxyphenyl)-2-[(6-methyl-4-oxo-1~{H}-pyridine-3-carbonyl)amino]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)c5c[nH]c(cc5=O)C)O

Canonical_SMILES Oc1ccc(cc1)[C@H](C(=O)/N=C/1C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)CSc1nnnn1C)NC(=O)c1c[nH]c(cc1=O)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/h3-8,13,17,19,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,39,40)/p-1/fC25H23N8O7S2/h26-27H/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/h3-8,13,17,19,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,39,40)/b28-18-/t13-,17+,19-,23+/m0/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,19,24,11,8,14,9,7,10,25,20,13,16,18,15,21,17,12,26,32,33,27,28,29,30,31,38,39,35,37,34,36,40,41,42/E:(3,4)(5,6)(39,40)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d6;s1d2;s3d4;s5s7;d5;;;s13;;s7;s13;;s14;s15;s20;s11;;s14;s8s18;s6s11;d12;s27;d28;s12s23s29;s13s15s21;s16s25;s18w20;d15;d16;d17;d18;s9;d10;s17;s19s21;s12s24;s1;s2;s3;s4;s5;s6;s13;s14;s19;s19;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s32;s38;/rC:-7.3257,3.137,0;-6.0988,4.3638,0;-8.0365,3.8478,0;-6.8096,5.0746,0;-2.2963,4.9931,0;-1.7716,3.0578,0;-2.7429,3.3166,0;-6.3605,3.3986,0;-7.782,4.8202,0;-3.0003,4.2829,0;-1.325,4.7344,0;3.309,2.1185,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.45,2.6095,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-.621,5.4446,0;5.0585,1.773,0;1.7237,.3021,0;-5.123,2.1612,0;-1.0577,3.7654,0;2.7481,2.9464,0;3.3651,3.7353,0;4.307,3.3943,0;4.2718,2.3903,0;-1.7375,.0003,0;-4.4159,2.8683,0;-3.45,1.7129,0;-3.45,-.7068,0;-3.1912,1.6436,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-8.4892,5.5273,0;-3.9666,4.5403,0;-1.1742,-2.2052,0;-.8713,1.5112,0;2.7087,.4747,0;-7.4544,2.6539,0;-5.6157,4.4925,0;-8.519,3.717,0;-6.6788,5.5572,0;-2.4271,5.4757,0;-1.6429,2.5747,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-.9761,5.7966,0;-.2659,5.0926,0;-.269,5.7997,0;4.7498,1.3796,0;5.3672,2.1663,0;5.4518,1.4643,0;1.81,-.1904,0;1.6374,.7946,0;-5.4766,1.8076,0;-.5745,3.6367,0;-4.5453,3.3513,0;-8.9721,5.3979,0;

Duplicates DB00430_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00430_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00430_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00430_t1.sdf

Formula	C₂₅H₂₃N₈O₇S₂
MW	611.63
InChIKey	SWNAATCEPPPDMJ-BMEGICHCNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	66
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	4
HB_Acceptor	10
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-0.07
logP	0.4567
PSA	263.43
MR	154.708
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.82166
PM7_Total_Energy_ev	-7289.59813
PM7_Electronic_Energy_ev	-72598.48889
PM7_Dipole_Debye	21.56467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.981
PM7_LUMO_Energy_ev	0.978
PM7_COSMO_Area_square_ang	498.7
PM7_COSMO_Volue_cubic_ang	665.53
PM7_Electron_Affinity_ev	-0.978
PM7_Ionization_Energy_ev	5.981
PM7_Energy_Gap_ev	6.959
PM7_Global_Hardness_ev	3.4795
PM7_Global_Softness_ev	0.28739761459979885
PM7_Chemical_Potential_ev	-2.5015
PM7_Electronigativity_ev	2.5015
PM7_Back_Donation_Energy_ev	-0.869875
PM7_Electrophilicity_ev	0.899195610001437
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-7-[(2~{R})-2-(4-hydroxyphenyl)-2-[(6-methyl-4-oxo-1~{H}-pyridine-3-carbonyl)amino]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)c5c[nH]c(cc5=O)C)O
Canonical_SMILES	Oc1ccc(cc1)[C@H](C(=O)/N=C/1C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)CSc1nnnn1C)NC(=O)c1c[nH]c(cc1=O)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/h3-8,13,17,19,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,39,40)/p-1/fC25H23N8O7S2/h26-27H/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/h3-8,13,17,19,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,39,40)/b28-18-/t13-,17+,19-,23+/m0/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,19,24,11,8,14,9,7,10,25,20,13,16,18,15,21,17,12,26,32,33,27,28,29,30,31,38,39,35,37,34,36,40,41,42/E:(3,4)(5,6)(39,40)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d6;s1d2;s3d4;s5s7;d5;;;s13;;s7;s13;;s14;s15;s20;s11;;s14;s8s18;s6s11;d12;s27;d28;s12s23s29;s13s15s21;s16s25;s18w20;d15;d16;d17;d18;s9;d10;s17;s19s21;s12s24;s1;s2;s3;s4;s5;s6;s13;s14;s19;s19;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s32;s38;/rC:-7.3257,3.137,0;-6.0988,4.3638,0;-8.0365,3.8478,0;-6.8096,5.0746,0;-2.2963,4.9931,0;-1.7716,3.0578,0;-2.7429,3.3166,0;-6.3605,3.3986,0;-7.782,4.8202,0;-3.0003,4.2829,0;-1.325,4.7344,0;3.309,2.1185,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.45,2.6095,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-.621,5.4446,0;5.0585,1.773,0;1.7237,.3021,0;-5.123,2.1612,0;-1.0577,3.7654,0;2.7481,2.9464,0;3.3651,3.7353,0;4.307,3.3943,0;4.2718,2.3903,0;-1.7375,.0003,0;-4.4159,2.8683,0;-3.45,1.7129,0;-3.45,-.7068,0;-3.1912,1.6436,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-8.4892,5.5273,0;-3.9666,4.5403,0;-1.1742,-2.2052,0;-.8713,1.5112,0;2.7087,.4747,0;-7.4544,2.6539,0;-5.6157,4.4925,0;-8.519,3.717,0;-6.6788,5.5572,0;-2.4271,5.4757,0;-1.6429,2.5747,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-.9761,5.7966,0;-.2659,5.0926,0;-.269,5.7997,0;4.7498,1.3796,0;5.3672,2.1663,0;5.4518,1.4643,0;1.81,-.1904,0;1.6374,.7946,0;-5.4766,1.8076,0;-.5745,3.6367,0;-4.5453,3.3513,0;-8.9721,5.3979,0;
Duplicates	DB00430_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00430_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00430_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00430_t1.sdf