CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186533_s0_p7 (101055)

Formula C₂₄H₃₃N₃O₁₁S

MW 571.6

InChIKey GJKZQNHVAICIDG-UHUFHHFYNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -4.32

logP -1.2619

PSA 283.73

MR 140.546

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -552.91084

PM7_Total_Energy_ev -7382.4118

PM7_Electronic_Energy_ev -70014.55688

PM7_Dipole_Debye 20.86757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.082

PM7_LUMO_Energy_ev 3.459

PM7_COSMO_Area_square_ang 514.97

PM7_COSMO_Volue_cubic_ang 668.95

PM7_Electron_Affinity_ev -3.459

PM7_Ionization_Energy_ev 4.082

PM7_Energy_Gap_ev 7.541

PM7_Global_Hardness_ev 3.7705

PM7_Global_Softness_ev 0.2652168147460549

PM7_Chemical_Potential_ev -0.3115

PM7_Electronigativity_ev 0.3115

PM7_Back_Donation_Energy_ev -0.942625

PM7_Electrophilicity_ev 0.012867292136321443

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-1-[[(2~{S})-3-[5-[(2~{R})-2-carboxylato-2-hydroxy-ethyl]-2-hydroxy-phenyl]-2-hydroxy-1,1-dimethyl-propyl]sulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1cc(c(cc1CC(C(=O)[O-])O)CC(C(C)(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)O

Canonical_SMILES OC(=O)CNC(=O)[C@H](NC(=O)CC[C@H](C(=O)O)[NH3+])CSC([C@H](Cc1cc(ccc1O)C[C@H](C(=O)O)O)O)(C)C

InChI 1/C24H35N3O11S/c1-24(2,18(30)9-13-7-12(3-5-16(13)28)8-17(29)23(37)38)39-11-15(21(34)26-10-20(32)33)27-19(31)6-4-14(25)22(35)36/h3,5,7,14-15,17-18,28-30H,4,6,8-11,25H2,1-2H3,(H,26,34)(H,27,31)(H,32,33)(H,35,36)(H,37,38)/p-2/fC24H33N3O11S/h25-27H/q-2

InChI_3D 1S/C24H35N3O11S/c1-24(2,18(30)9-13-7-12(3-5-16(13)28)8-17(29)23(37)38)39-11-15(21(34)26-10-20(32)33)27-19(31)6-4-14(25)22(35)36/h3,5,7,14-15,17-18,28-30H,4,6,8-11,25H2,1-2H3,(H,26,34)(H,27,31)(H,32,33)(H,35,36)(H,37,38)/p+1/t14-,15-,17-,18+/m1/s1

AuxInfo 1/1/N:12,13,1,18,2,16,3,14,15,17,19,4,5,21,20,6,22,23,7,9,8,10,11,24,25,26,27,33,37,38,28,30,34,29,31,35,32,36,39/E:(1,2)(32,33)(35,36)(37,38)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-O-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;;s4;s5;s7;s9;s16;;s8s19;s10s18;s11s14;s15;s12s13s23;s21;s8s17;s7s20;d7;d8;d9;d10;d11;s6;s9;s10;s11;s22;s23;s19s24;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s26;s27;s33;s37;s38;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;4.0919,-1.1049,0;5.8298,.89,0;7.5678,2.8849,0;7.1881,-1.748,0;0,-3,0;2.9725,3.8625,0;4.3375,3.4925,0;0,-1,0;1.735,2.0001,0;4.9564,-1.6075,0;6.7003,2.3874,0;5.821,-2.11,0;4.4649,1.26,0;4.9623,.3925,0;6.6855,-2.6126,0;0,-2,0;2.6025,2.4976,0;3.47,2.995,0;7.5501,-3.1151,0;5.8328,1.89,0;4.0948,-.1049,0;3.2244,-1.6023,0;6.6944,.3874,0;8.4323,2.3823,0;6.6906,-.8805,0;-.866,-3.5,0;0,3.0104,0;7.5707,3.8849,0;8.1881,-1.751,0;.866,-3.5,0;-1,-2,0;3.0999,1.6301,0;3.9674,2.1275,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.5388,3.6138,0;3.4063,4.1112,0;2.7238,4.2963,0;4.0888,3.9262,0;4.7712,3.7412,0;4.5862,3.0587,0;.5,-1,0;-.5,-1,0;1.9837,1.5664,0;1.4863,2.4339,0;5.2077,-1.1752,0;4.7051,-2.0397,0;6.949,1.9537,0;6.4515,2.8212,0;5.5697,-2.5423,0;6.0722,-1.6777,0;4.8986,1.5088,0;4.0311,1.0113,0;5.211,-.0412,0;6.4342,-3.0448,0;.5,-2,0;2.3538,2.9313,0;7.2988,-3.5474,0;7.8013,-2.6828,0;5.4005,2.1413,0;3.6625,.1464,0;.433,3.2604,0;-1.25,-2.433,0;2.8487,1.1978,0;7.9823,-3.3664,0;

Duplicates ChEBI186533_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186533_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186533_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186533_s0_p7.sdf

Formula	C₂₄H₃₃N₃O₁₁S
MW	571.6
InChIKey	GJKZQNHVAICIDG-UHUFHHFYNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-4.32
logP	-1.2619
PSA	283.73
MR	140.546
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-552.91084
PM7_Total_Energy_ev	-7382.4118
PM7_Electronic_Energy_ev	-70014.55688
PM7_Dipole_Debye	20.86757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.082
PM7_LUMO_Energy_ev	3.459
PM7_COSMO_Area_square_ang	514.97
PM7_COSMO_Volue_cubic_ang	668.95
PM7_Electron_Affinity_ev	-3.459
PM7_Ionization_Energy_ev	4.082
PM7_Energy_Gap_ev	7.541
PM7_Global_Hardness_ev	3.7705
PM7_Global_Softness_ev	0.2652168147460549
PM7_Chemical_Potential_ev	-0.3115
PM7_Electronigativity_ev	0.3115
PM7_Back_Donation_Energy_ev	-0.942625
PM7_Electrophilicity_ev	0.012867292136321443
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-1-[[(2~{S})-3-[5-[(2~{R})-2-carboxylato-2-hydroxy-ethyl]-2-hydroxy-phenyl]-2-hydroxy-1,1-dimethyl-propyl]sulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc(c(cc1CC(C(=O)[O-])O)CC(C(C)(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)O
Canonical_SMILES	OC(=O)CNC(=O)[C@H](NC(=O)CC[C@H](C(=O)O)[NH3+])CSC([C@H](Cc1cc(ccc1O)C[C@H](C(=O)O)O)O)(C)C
InChI	1/C24H35N3O11S/c1-24(2,18(30)9-13-7-12(3-5-16(13)28)8-17(29)23(37)38)39-11-15(21(34)26-10-20(32)33)27-19(31)6-4-14(25)22(35)36/h3,5,7,14-15,17-18,28-30H,4,6,8-11,25H2,1-2H3,(H,26,34)(H,27,31)(H,32,33)(H,35,36)(H,37,38)/p-2/fC24H33N3O11S/h25-27H/q-2
InChI_3D	1S/C24H35N3O11S/c1-24(2,18(30)9-13-7-12(3-5-16(13)28)8-17(29)23(37)38)39-11-15(21(34)26-10-20(32)33)27-19(31)6-4-14(25)22(35)36/h3,5,7,14-15,17-18,28-30H,4,6,8-11,25H2,1-2H3,(H,26,34)(H,27,31)(H,32,33)(H,35,36)(H,37,38)/p+1/t14-,15-,17-,18+/m1/s1
AuxInfo	1/1/N:12,13,1,18,2,16,3,14,15,17,19,4,5,21,20,6,22,23,7,9,8,10,11,24,25,26,27,33,37,38,28,30,34,29,31,35,32,36,39/E:(1,2)(32,33)(35,36)(37,38)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-O-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;;s4;s5;s7;s9;s16;;s8s19;s10s18;s11s14;s15;s12s13s23;s21;s8s17;s7s20;d7;d8;d9;d10;d11;s6;s9;s10;s11;s22;s23;s19s24;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s26;s27;s33;s37;s38;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;4.0919,-1.1049,0;5.8298,.89,0;7.5678,2.8849,0;7.1881,-1.748,0;0,-3,0;2.9725,3.8625,0;4.3375,3.4925,0;0,-1,0;1.735,2.0001,0;4.9564,-1.6075,0;6.7003,2.3874,0;5.821,-2.11,0;4.4649,1.26,0;4.9623,.3925,0;6.6855,-2.6126,0;0,-2,0;2.6025,2.4976,0;3.47,2.995,0;7.5501,-3.1151,0;5.8328,1.89,0;4.0948,-.1049,0;3.2244,-1.6023,0;6.6944,.3874,0;8.4323,2.3823,0;6.6906,-.8805,0;-.866,-3.5,0;0,3.0104,0;7.5707,3.8849,0;8.1881,-1.751,0;.866,-3.5,0;-1,-2,0;3.0999,1.6301,0;3.9674,2.1275,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.5388,3.6138,0;3.4063,4.1112,0;2.7238,4.2963,0;4.0888,3.9262,0;4.7712,3.7412,0;4.5862,3.0587,0;.5,-1,0;-.5,-1,0;1.9837,1.5664,0;1.4863,2.4339,0;5.2077,-1.1752,0;4.7051,-2.0397,0;6.949,1.9537,0;6.4515,2.8212,0;5.5697,-2.5423,0;6.0722,-1.6777,0;4.8986,1.5088,0;4.0311,1.0113,0;5.211,-.0412,0;6.4342,-3.0448,0;.5,-2,0;2.3538,2.9313,0;7.2988,-3.5474,0;7.8013,-2.6828,0;5.4005,2.1413,0;3.6625,.1464,0;.433,3.2604,0;-1.25,-2.433,0;2.8487,1.1978,0;7.9823,-3.3664,0;
Duplicates	ChEBI186533_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186533_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186533_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186533_s0_p7.sdf