CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186425_s0_p7 (100961)

Formula C₂₆H₃₀N₃O₁₁S

MW 592.6

InChIKey SMEKQHXQDPRSBF-VSZFFZNSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 14

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -2.56

logP 0.7334

PSA 258.55

MR 148.349

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -433.65295

PM7_Total_Energy_ev -7583.68366

PM7_Electronic_Energy_ev -74095.90751

PM7_Dipole_Debye 30.95012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.564

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 514.4

PM7_COSMO_Volue_cubic_ang 677.41

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 5.564

PM7_Energy_Gap_ev 5.363

PM7_Global_Hardness_ev 2.6815

PM7_Global_Softness_ev 0.37292560134253216

PM7_Chemical_Potential_ev -2.8825

PM7_Electronigativity_ev 2.8825

PM7_Back_Donation_Energy_ev -0.670375

PM7_Electrophilicity_ev 1.5492832836099197

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(2~{S})-2-hydroxy-1,1-dimethyl-3-(7-oxofuro[3,2-g]chromen-4-yl)oxy-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1coc2c1c(c3c(c2)oc(=O)cc3)OCC(C(C)(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O

Canonical_SMILES OC(=O)CNC(=O)[C@H](NC(=O)CC[C@H](C(=O)O)[NH3+])CSC([C@H](COc1c2ccoc2cc2c1ccc(=O)o2)O)(C)C

InChI 1/C26H31N3O11S/c1-26(2,41-12-16(24(35)28-10-21(32)33)29-20(31)5-4-15(27)25(36)37)19(30)11-39-23-13-3-6-22(34)40-18(13)9-17-14(23)7-8-38-17/h3,6-9,15-16,19,30H,4-5,10-12,27H2,1-2H3,(H,28,35)(H,29,31)(H,32,33)(H,36,37)/p-1/fC26H30N3O11S/h27-29H/q-1

InChI_3D 1S/C26H31N3O11S/c1-26(2,41-12-16(24(35)28-10-21(32)33)29-20(31)5-4-15(27)25(36)37)19(30)11-39-23-13-3-6-22(34)40-18(13)9-17-14(23)7-8-38-17/h3,6-9,15-16,19,30H,4-5,10-12,27H2,1-2H3,(H,28,35)(H,29,31)(H,32,33)(H,36,37)/p+1/t15-,16-,19+/m1/s1

AuxInfo 1/1/N:16,17,9,20,18,10,1,3,2,19,21,22,5,4,24,23,6,7,25,12,14,11,8,13,15,26,27,28,29,39,31,33,37,30,32,34,38,35,40,36,41/E:(1,2)(32,33)(36,37)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2s4;s2d5;d4s5;s5;d9;s10;;;;;;;s12;s14;s18;;;s13s22;s15s20;s21;s16s17s25;s24;s13s19;s12s23;d11;d12;d13;d14;d15;s3s6;s7s11;s14;s15;s25;s8s21;s22s26;s1;s2;s3;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s28;s29;s39;s27;/rC:4.4354,-.3289,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;.8635,-.5044,0;;.005,1.0056,0;1.9699,-5.6088,0;4.5675,-6.1117,0;6.2973,-8.1136,0;-1.1274,-4.9713,0;5.7059,-2.1488,0;6.0704,-3.5153,0;1.1045,-5.1078,0;5.4318,-7.6126,0;.239,-4.6068,0;3.474,-2.0124,0;4.203,-4.7452,0;3.702,-5.6107,0;-.6265,-4.1059,0;4.3394,-2.5133,0;5.2049,-3.0143,0;-1.4919,-3.6049,0;4.5663,-7.1117,0;2.8365,-5.1097,0;-.8597,1.5079,0;1.9688,-6.6088,0;5.434,-5.6126,0;7.1639,-7.6146,0;-.6284,-5.8379,0;4.4438,1.3027,0;.8737,1.5068,0;6.2962,-9.1136,0;-2.1274,-4.9702,0;4.8404,-1.6479,0;2.6085,-1.5114,0;4.7039,-3.8798,0;4.5875,-.8052,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;5.2731,-1.8983,0;6.1386,-2.3993,0;5.9563,-1.7161,0;6.3208,-3.0825,0;5.8199,-3.948,0;6.5031,-3.7657,0;1.355,-4.6751,0;.854,-5.5405,0;5.6823,-7.1799,0;5.1813,-8.0454,0;.4895,-4.1741,0;-.0115,-5.0396,0;3.2235,-2.4451,0;3.7244,-1.5796,0;3.7702,-4.4947,0;4.6357,-4.9957,0;3.4515,-6.0434,0;-.376,-3.6731,0;4.0889,-2.9461,0;-1.2414,-3.1722,0;-1.7424,-4.0376,0;4.1331,-7.3612,0;2.8371,-4.6097,0;4.5909,-1.2146,0;-1.9247,-3.3544,0;

Duplicates ChEBI186425_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186425_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186425_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186425_s0_p7.sdf

Formula	C₂₆H₃₀N₃O₁₁S
MW	592.6
InChIKey	SMEKQHXQDPRSBF-VSZFFZNSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	14
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-2.56
logP	0.7334
PSA	258.55
MR	148.349
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-433.65295
PM7_Total_Energy_ev	-7583.68366
PM7_Electronic_Energy_ev	-74095.90751
PM7_Dipole_Debye	30.95012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.564
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	514.4
PM7_COSMO_Volue_cubic_ang	677.41
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	5.564
PM7_Energy_Gap_ev	5.363
PM7_Global_Hardness_ev	2.6815
PM7_Global_Softness_ev	0.37292560134253216
PM7_Chemical_Potential_ev	-2.8825
PM7_Electronigativity_ev	2.8825
PM7_Back_Donation_Energy_ev	-0.670375
PM7_Electrophilicity_ev	1.5492832836099197
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(2~{S})-2-hydroxy-1,1-dimethyl-3-(7-oxofuro[3,2-g]chromen-4-yl)oxy-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1coc2c1c(c3c(c2)oc(=O)cc3)OCC(C(C)(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	OC(=O)CNC(=O)[C@H](NC(=O)CC[C@H](C(=O)O)[NH3+])CSC([C@H](COc1c2ccoc2cc2c1ccc(=O)o2)O)(C)C
InChI	1/C26H31N3O11S/c1-26(2,41-12-16(24(35)28-10-21(32)33)29-20(31)5-4-15(27)25(36)37)19(30)11-39-23-13-3-6-22(34)40-18(13)9-17-14(23)7-8-38-17/h3,6-9,15-16,19,30H,4-5,10-12,27H2,1-2H3,(H,28,35)(H,29,31)(H,32,33)(H,36,37)/p-1/fC26H30N3O11S/h27-29H/q-1
InChI_3D	1S/C26H31N3O11S/c1-26(2,41-12-16(24(35)28-10-21(32)33)29-20(31)5-4-15(27)25(36)37)19(30)11-39-23-13-3-6-22(34)40-18(13)9-17-14(23)7-8-38-17/h3,6-9,15-16,19,30H,4-5,10-12,27H2,1-2H3,(H,28,35)(H,29,31)(H,32,33)(H,36,37)/p+1/t15-,16-,19+/m1/s1
AuxInfo	1/1/N:16,17,9,20,18,10,1,3,2,19,21,22,5,4,24,23,6,7,25,12,14,11,8,13,15,26,27,28,29,39,31,33,37,30,32,34,38,35,40,36,41/E:(1,2)(32,33)(36,37)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2s4;s2d5;d4s5;s5;d9;s10;;;;;;;s12;s14;s18;;;s13s22;s15s20;s21;s16s17s25;s24;s13s19;s12s23;d11;d12;d13;d14;d15;s3s6;s7s11;s14;s15;s25;s8s21;s22s26;s1;s2;s3;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s28;s29;s39;s27;/rC:4.4354,-.3289,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;.8635,-.5044,0;;.005,1.0056,0;1.9699,-5.6088,0;4.5675,-6.1117,0;6.2973,-8.1136,0;-1.1274,-4.9713,0;5.7059,-2.1488,0;6.0704,-3.5153,0;1.1045,-5.1078,0;5.4318,-7.6126,0;.239,-4.6068,0;3.474,-2.0124,0;4.203,-4.7452,0;3.702,-5.6107,0;-.6265,-4.1059,0;4.3394,-2.5133,0;5.2049,-3.0143,0;-1.4919,-3.6049,0;4.5663,-7.1117,0;2.8365,-5.1097,0;-.8597,1.5079,0;1.9688,-6.6088,0;5.434,-5.6126,0;7.1639,-7.6146,0;-.6284,-5.8379,0;4.4438,1.3027,0;.8737,1.5068,0;6.2962,-9.1136,0;-2.1274,-4.9702,0;4.8404,-1.6479,0;2.6085,-1.5114,0;4.7039,-3.8798,0;4.5875,-.8052,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;5.2731,-1.8983,0;6.1386,-2.3993,0;5.9563,-1.7161,0;6.3208,-3.0825,0;5.8199,-3.948,0;6.5031,-3.7657,0;1.355,-4.6751,0;.854,-5.5405,0;5.6823,-7.1799,0;5.1813,-8.0454,0;.4895,-4.1741,0;-.0115,-5.0396,0;3.2235,-2.4451,0;3.7244,-1.5796,0;3.7702,-4.4947,0;4.6357,-4.9957,0;3.4515,-6.0434,0;-.376,-3.6731,0;4.0889,-2.9461,0;-1.2414,-3.1722,0;-1.7424,-4.0376,0;4.1331,-7.3612,0;2.8371,-4.6097,0;4.5909,-1.2146,0;-1.9247,-3.3544,0;
Duplicates	ChEBI186425_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186425_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186425_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186425_s0_p7.sdf