CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2964_m1_s0_p7 (941)

Formula C₁₈H₃₀N₃O₅S

MW 400.51

InChIKey PZLOCBSBEUDCPF-KSBZDSELNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.6

logP -0.9711

PSA 156.59

MR 112.26

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.55297

PM7_Total_Energy_ev -4820.82411

PM7_Electronic_Energy_ev -43546.88499

PM7_Dipole_Debye 13.63527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.452

PM7_LUMO_Energy_ev -3.296

PM7_COSMO_Area_square_ang 371.25

PM7_COSMO_Volue_cubic_ang 471.44

PM7_Electron_Affinity_ev 3.296

PM7_Ionization_Energy_ev 11.452

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -7.374

PM7_Electronigativity_ev 7.374

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 6.666978420794507

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

SMILES C1(=C(C(C2N1C(=O)C2C(C)O)C)SC3CC([NH2+]C3)C(CC[NH2+]C)O)C(=O)[O-]

Canonical_SMILES C[NH2+]CC[C@H]([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)O

InChI 1/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/p+1/fC18H30N3O5S/h19-20H/q+1

InChI_3D 1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/p+2/t8-,9+,10+,11+,12-,13-,14-/m1/s1

AuxInfo 1/1/N:12,13,14,15,16,5,6,7,17,10,11,18,8,9,1,2,3,4,21,19,20,25,26,22,23,24,27/E:(25,26)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCN+NN+OOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;s3;s7s8;s5s6;s5;s7;;;;s15;s8s13;s11s15;s6s11;s1s3s9;s14s16;d3;d4;s4;s17;s18;s2s10;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s25;s26;s19;s21;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;1.8082,1.8188,0;2.3098,.2764,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;1.5001,.8658,0;2.8081,1.8176,0;-1.2994,2.4079,0;-5.2892,.5002,0;2.202,7.5356,0;2.5182,4.5523,0;2.4128,5.5468,0;-4.2892,.5002,0;2.6236,3.5579,0;3.1219,.8678,0;-1.5392,-.4999,0;2.3074,6.5412,0;-3.2463,-1.207,0;-.9485,-2.5032,0;.6989,-1.9683,0;-4.2892,1.5002,0;3.6181,3.6633,0;1,-.0001,0;1.319,1.9224,0;1.8606,2.316,0;2.6446,-.095,0;1.9752,-.0951,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;1.0432,1.0689,0;3.2969,1.923,0;-.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;1.7048,7.4829,0;2.6992,7.5883,0;2.1493,8.0328,0;2.021,4.4996,0;3.0154,4.605,0;2.91,5.5995,0;1.9156,5.4941,0;-4.2892,.0002,0;2.1264,3.5052,0;3.578,1.0728,0;1.8102,6.4885,0;-3.8562,1.7502,0;3.9123,3.2591,0;3.373,.4353,0;2.8046,6.5939,0;

Duplicates ChEBI2964_m1_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2964_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2964_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2964_m1_s0_p7.sdf

Formula	C₁₈H₃₀N₃O₅S
MW	400.51
InChIKey	PZLOCBSBEUDCPF-KSBZDSELNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.6
logP	-0.9711
PSA	156.59
MR	112.26
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.55297
PM7_Total_Energy_ev	-4820.82411
PM7_Electronic_Energy_ev	-43546.88499
PM7_Dipole_Debye	13.63527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.452
PM7_LUMO_Energy_ev	-3.296
PM7_COSMO_Area_square_ang	371.25
PM7_COSMO_Volue_cubic_ang	471.44
PM7_Electron_Affinity_ev	3.296
PM7_Ionization_Energy_ev	11.452
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-7.374
PM7_Electronigativity_ev	7.374
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	6.666978420794507
OPENEYE_Name	(4~{R},5~{S},6~{S})-6-[(1~{S})-1-hydroxyethyl]-3-[(3~{S},5~{S})-5-[(1~{R})-1-hydroxy-3-(methylammonio)propyl]pyrrolidin-1-ium-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	C1(=C(C(C2N1C(=O)C2C(C)O)C)SC3CC([NH2+]C3)C(CC[NH2+]C)O)C(=O)[O-]
Canonical_SMILES	C[NH2+]CC[C@H]([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)O
InChI	1/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/p+1/fC18H30N3O5S/h19-20H/q+1
InChI_3D	1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/p+2/t8-,9+,10+,11+,12-,13-,14-/m1/s1
AuxInfo	1/1/N:12,13,14,15,16,5,6,7,17,10,11,18,8,9,1,2,3,4,21,19,20,25,26,22,23,24,27/E:(25,26)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCN+NN+OOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;s3;s7s8;s5s6;s5;s7;;;;s15;s8s13;s11s15;s6s11;s1s3s9;s14s16;d3;d4;s4;s17;s18;s2s10;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s25;s26;s19;s21;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;1.8082,1.8188,0;2.3098,.2764,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;1.5001,.8658,0;2.8081,1.8176,0;-1.2994,2.4079,0;-5.2892,.5002,0;2.202,7.5356,0;2.5182,4.5523,0;2.4128,5.5468,0;-4.2892,.5002,0;2.6236,3.5579,0;3.1219,.8678,0;-1.5392,-.4999,0;2.3074,6.5412,0;-3.2463,-1.207,0;-.9485,-2.5032,0;.6989,-1.9683,0;-4.2892,1.5002,0;3.6181,3.6633,0;1,-.0001,0;1.319,1.9224,0;1.8606,2.316,0;2.6446,-.095,0;1.9752,-.0951,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;1.0432,1.0689,0;3.2969,1.923,0;-.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;1.7048,7.4829,0;2.6992,7.5883,0;2.1493,8.0328,0;2.021,4.4996,0;3.0154,4.605,0;2.91,5.5995,0;1.9156,5.4941,0;-4.2892,.0002,0;2.1264,3.5052,0;3.578,1.0728,0;1.8102,6.4885,0;-3.8562,1.7502,0;3.9123,3.2591,0;3.373,.4353,0;2.8046,6.5939,0;
Duplicates	ChEBI2964_m1_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2964_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2964_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2964_m1_s0_p7.sdf