CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI404903_p0 (108735)

Formula C₂₂H₂₅N₃O₇S

MW 475.52

InChIKey JUZNIMUFDBIJCM-NTZNYNMVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP 1.2804

PSA 181.57

MR 127.641

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.4632

PM7_Total_Energy_ev -5841.44888

PM7_Electronic_Energy_ev -48309.36343

PM7_Dipole_Debye 4.72413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -1.275

PM7_COSMO_Area_square_ang 457.65

PM7_COSMO_Volue_cubic_ang 534

PM7_Electron_Affinity_ev 1.275

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -5.102

PM7_Electronigativity_ev 5.102

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 3.40088894695584

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

SMILES c1cc(cc(c1)NC(=O)C2CC(CN2)SC3=C(N4C(=O)C(C4C3C)C(C)O)C(=O)O)C(=O)O

Canonical_SMILES O=C([C@H]1NC[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)/f/h24,29,31H

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)/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:20,21,1,2,3,4,13,14,15,22,5,6,19,17,16,18,7,8,12,9,10,11,23,25,24,32,29,26,30,27,31,28,33/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s31;s32;/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;-5.2892,.5002,0;-4.2892,.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;-4.2892,1.5002,0;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;-5.2892,1.0002,0;-5.2892,.0002,0;-5.7892,.5002,0;-4.2892,.0002,0;3.973,1.3642,0;4.2642,4.5929,0;6.5309,7.8661,0;.8533,-2.4439,0;-3.8562,1.7502,0;

Duplicates ChEBI404903_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000404750-0000404999/ChEBI404903_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000404750-0000404999/ChEBI404903_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000404750-0000404999/ChEBI404903_p0.sdf

Formula	C₂₂H₂₅N₃O₇S
MW	475.52
InChIKey	JUZNIMUFDBIJCM-NTZNYNMVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	1.2804
PSA	181.57
MR	127.641
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.4632
PM7_Total_Energy_ev	-5841.44888
PM7_Electronic_Energy_ev	-48309.36343
PM7_Dipole_Debye	4.72413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-1.275
PM7_COSMO_Area_square_ang	457.65
PM7_COSMO_Volue_cubic_ang	534
PM7_Electron_Affinity_ev	1.275
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-5.102
PM7_Electronigativity_ev	5.102
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	3.40088894695584
OPENEYE_Name	(4~{R},5~{S},6~{S})-3-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1~{R})-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	c1cc(cc(c1)NC(=O)C2CC(CN2)SC3=C(N4C(=O)C(C4C3C)C(C)O)C(=O)O)C(=O)O
Canonical_SMILES	O=C([C@H]1NC[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)/f/h24,29,31H
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)/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:20,21,1,2,3,4,13,14,15,22,5,6,19,17,16,18,7,8,12,9,10,11,23,25,24,32,29,26,30,27,31,28,33/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s31;s32;/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;-5.2892,.5002,0;-4.2892,.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;-4.2892,1.5002,0;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;-5.2892,1.0002,0;-5.2892,.0002,0;-5.7892,.5002,0;-4.2892,.0002,0;3.973,1.3642,0;4.2642,4.5929,0;6.5309,7.8661,0;.8533,-2.4439,0;-3.8562,1.7502,0;
Duplicates	ChEBI404903_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000404750-0000404999/ChEBI404903_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000404750-0000404999/ChEBI404903_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000404750-0000404999/ChEBI404903_p0.sdf