CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00303_p7 (272)

Formula C₂₂H₂₄N₃O₇S

MW 474.51

InChIKey JUZNIMUFDBIJCM-CYFGYXCPNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 1.4946

PSA 186.15

MR 128.604

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.08876

PM7_Total_Energy_ev -5828.78902

PM7_Electronic_Energy_ev -48603.9031

PM7_Dipole_Debye 26.90322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.611

PM7_LUMO_Energy_ev 1.332

PM7_COSMO_Area_square_ang 447.92

PM7_COSMO_Volue_cubic_ang 527.95

PM7_Electron_Affinity_ev -1.332

PM7_Ionization_Energy_ev 5.611

PM7_Energy_Gap_ev 6.943

PM7_Global_Hardness_ev 3.4715

PM7_Global_Softness_ev 0.28805991646262424

PM7_Chemical_Potential_ev -2.1395

PM7_Electronigativity_ev 2.1395

PM7_Back_Donation_Energy_ev -0.867875

PM7_Electrophilicity_ev 0.6592914086129915

OPENEYE_Name (4~{R},5~{S},6~{S})-3-[(3~{S},5~{S})-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1~{R})-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

SMILES c1cc(cc(c1)NC(=O)C2CC(C[NH2+]2)SC3=C(N4C(=O)C(C4C3C)C(C)O)C(=O)[O-])C(=O)[O-]

Canonical_SMILES O=C([C@H]1[NH2+]C[C@H](C1)SC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C)Nc1cccc(c1)C(=O)O

InChI 1/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/p-1/fC22H24N3O7S/h23-24H/q-1

InChI_3D 1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/p+1/t9-,10-,13+,14+,15-,16-/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,4,13,14,15,22,5,6,19,17,16,18,7,8,12,9,10,11,23,25,24,32,29,26,27,30,28,31,33/E:(29,30)(31,32)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;s5;s7;;;;s8;s9;s12s13;s15s16;s13s14;s15;;s16s21;s14s17;s7s9s18;s6s12;d9;d10;d11;d12;s10;s11;s22;s8s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s25;s32;s23;/rC:2.6797,7.2033,0;3.4899,7.7895,0;2.7856,6.2037,0;4.5109,6.3866,0;4.405,7.3862,0;3.7018,5.7903,0;-.5881,-.8091,0;;-2.5392,-.4999,0;5.2126,7.9759,0;-.2793,-1.7602,0;2.9987,4.2074,0;2.1832,2.4683,0;2.6849,.9259,0;-.5878,.8091,0;-2.5392,.5002,0;3.1832,2.4671,0;-1.5391,.5002,0;1.8752,1.5153,0;-1.2994,2.4079,0;-4.5392,.5002,0;-3.5392,.5002,0;3.497,1.5172,0;-1.5392,-.4999,0;3.8072,4.7959,0;-3.2463,-1.207,0;5.1058,8.9702,0;-.9485,-2.5032,0;2.0848,4.6133,0;6.1271,7.5713,0;.6989,-1.9683,0;-3.5392,-.4998,0;1,-.0001,0;2.223,7.407,0;3.4372,8.2867,0;2.3805,5.9107,0;4.9685,6.185,0;1.6941,2.5719,0;2.2356,2.9655,0;3.0196,.5544,0;2.3503,.5544,0;-.1548,1.0591,0;-2.5392,1.0002,0;3.6719,2.5725,0;-1.1346,.2062,0;1.4183,1.7184,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;-3.5392,1.0002,0;3.953,1.7223,0;4.2642,4.5929,0;-3.9722,-.7498,0;3.748,1.0848,0;

Duplicates DB00303_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00303_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00303_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00303_p7.sdf

Formula	C₂₂H₂₄N₃O₇S
MW	474.51
InChIKey	JUZNIMUFDBIJCM-CYFGYXCPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	1.4946
PSA	186.15
MR	128.604
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.08876
PM7_Total_Energy_ev	-5828.78902
PM7_Electronic_Energy_ev	-48603.9031
PM7_Dipole_Debye	26.90322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.611
PM7_LUMO_Energy_ev	1.332
PM7_COSMO_Area_square_ang	447.92
PM7_COSMO_Volue_cubic_ang	527.95
PM7_Electron_Affinity_ev	-1.332
PM7_Ionization_Energy_ev	5.611
PM7_Energy_Gap_ev	6.943
PM7_Global_Hardness_ev	3.4715
PM7_Global_Softness_ev	0.28805991646262424
PM7_Chemical_Potential_ev	-2.1395
PM7_Electronigativity_ev	2.1395
PM7_Back_Donation_Energy_ev	-0.867875
PM7_Electrophilicity_ev	0.6592914086129915
OPENEYE_Name	(4~{R},5~{S},6~{S})-3-[(3~{S},5~{S})-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1~{R})-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	c1cc(cc(c1)NC(=O)C2CC(C[NH2+]2)SC3=C(N4C(=O)C(C4C3C)C(C)O)C(=O)[O-])C(=O)[O-]
Canonical_SMILES	O=C([C@H]1[NH2+]C[C@H](C1)SC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C)Nc1cccc(c1)C(=O)O
InChI	1/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/p-1/fC22H24N3O7S/h23-24H/q-1
InChI_3D	1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/p+1/t9-,10-,13+,14+,15-,16-/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,4,13,14,15,22,5,6,19,17,16,18,7,8,12,9,10,11,23,25,24,32,29,26,27,30,28,31,33/E:(29,30)(31,32)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;s5;s7;;;;s8;s9;s12s13;s15s16;s13s14;s15;;s16s21;s14s17;s7s9s18;s6s12;d9;d10;d11;d12;s10;s11;s22;s8s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s25;s32;s23;/rC:2.6797,7.2033,0;3.4899,7.7895,0;2.7856,6.2037,0;4.5109,6.3866,0;4.405,7.3862,0;3.7018,5.7903,0;-.5881,-.8091,0;;-2.5392,-.4999,0;5.2126,7.9759,0;-.2793,-1.7602,0;2.9987,4.2074,0;2.1832,2.4683,0;2.6849,.9259,0;-.5878,.8091,0;-2.5392,.5002,0;3.1832,2.4671,0;-1.5391,.5002,0;1.8752,1.5153,0;-1.2994,2.4079,0;-4.5392,.5002,0;-3.5392,.5002,0;3.497,1.5172,0;-1.5392,-.4999,0;3.8072,4.7959,0;-3.2463,-1.207,0;5.1058,8.9702,0;-.9485,-2.5032,0;2.0848,4.6133,0;6.1271,7.5713,0;.6989,-1.9683,0;-3.5392,-.4998,0;1,-.0001,0;2.223,7.407,0;3.4372,8.2867,0;2.3805,5.9107,0;4.9685,6.185,0;1.6941,2.5719,0;2.2356,2.9655,0;3.0196,.5544,0;2.3503,.5544,0;-.1548,1.0591,0;-2.5392,1.0002,0;3.6719,2.5725,0;-1.1346,.2062,0;1.4183,1.7184,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;-3.5392,1.0002,0;3.953,1.7223,0;4.2642,4.5929,0;-3.9722,-.7498,0;3.748,1.0848,0;
Duplicates	DB00303_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00303_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00303_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00303_p7.sdf