CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34254_p7 (10808)

Formula C₂₂H₃₂N₆O₁₃S₂

MW 652.65

InChIKey QEJUVDVAWJBQIG-CTIRUODPNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 78

Rotat_Bonds 31

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 19

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -9.04

logP -4.1352

PSA 388.55

MR 150.274

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -619.41139

PM7_Total_Energy_ev -8449.46137

PM7_Electronic_Energy_ev -84441.23073

PM7_Dipole_Debye 19.66931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.412

PM7_LUMO_Energy_ev 2.429

PM7_COSMO_Area_square_ang 539.74

PM7_COSMO_Volue_cubic_ang 721.15

PM7_Electron_Affinity_ev -2.429

PM7_Ionization_Energy_ev 4.412

PM7_Energy_Gap_ev 6.841

PM7_Global_Hardness_ev 3.4205

PM7_Global_Softness_ev 0.29235491887151

PM7_Chemical_Potential_ev -0.9915

PM7_Electronigativity_ev 0.9915

PM7_Back_Donation_Energy_ev -0.855125

PM7_Electrophilicity_ev 0.1437030039467914

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-1-[[2-[(2~{R})-2-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-(carboxylatomethylamino)-3-oxo-propyl]sulfanyl-2-oxo-ethyl]sulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSC(=O)CSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C22H34N6O13S2/c23-10(21(38)39)1-3-14(29)27-12(19(36)25-5-16(31)32)7-42-9-18(35)43-8-13(20(37)26-6-17(33)34)28-15(30)4-2-11(24)22(40)41/h10-13H,1-9,23-24H2,(H,25,36)(H,26,37)(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,38,39)(H,40,41)/p-2/fC22H32N6O13S2/h23-28H/q-2

InChI_3D 1S/C22H34N6O13S2/c23-10(21(38)39)1-3-14(29)27-12(19(36)25-5-16(31)32)7-42-9-18(35)43-8-13(20(37)26-6-17(33)34)28-15(30)4-2-11(24)22(40)41/h10-13H,1-9,23-24H2,(H,25,36)(H,26,37)(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,38,39)(H,40,41)/p+2/t10-,11-,12-,13-/m0/s1

AuxInfo 1/1/N:16,15,11,10,13,12,18,17,14,22,21,20,19,2,1,6,5,9,4,3,8,7,24,23,26,25,28,27,30,29,34,39,33,38,37,32,31,36,41,35,40,43,42/E:(31,32)(33,34)(38,39)(40,41)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOOOOO-O-O-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2;s5;s6;s9;s10;s11;;;s3s17;s4s18;s7s15;s8s16;s21;s22;s3s12;s4s13;s1s19;s2s20;d1;d2;d3;d4;d5;d6;d7;d8;d9;s5;s6;s7;s8;s9s17;s14s18;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s26;s27;s28;s23;s24;/rC:;2.268,6.9282,0;-.866,2.2321,0;4.5,7.7942,0;-2.5981,4.2321,0;6.5,9.5263,0;-.634,-3.0981,0;-.8301,7.5622,0;2,3.4641,0;-.5,-.866,0;1.4019,7.4282,0;-1.7321,3.7321,0;6,8.6603,0;2.5,4.3301,0;-1,-1.7321,0;.5359,7.9282,0;.5,2.5981,0;3.5,6.0622,0;0,1.7321,0;4,6.9282,0;-1.5,-2.5981,0;-.3301,8.4282,0;-2,-3.4641,0;-1.1962,8.9282,0;-.866,3.2321,0;5.5,7.7942,0;-.5,.866,0;3.134,7.4282,0;1,0,0;2.268,5.9282,0;-1.7321,1.7321,0;4,8.6603,0;-3.4641,3.7321,0;6,10.3923,0;.2321,-2.5981,0;-.3301,6.6962,0;2.5,2.5981,0;-2.5981,5.2321,0;7.5,9.5263,0;-.634,-4.0981,0;-1.8301,7.5622,0;1,3.4641,0;3,5.1962,0;-.933,-.616,0;-.067,-1.116,0;1.6519,7.8612,0;1.1519,6.9952,0;-1.9821,3.299,0;-1.4821,4.1651,0;5.567,8.9103,0;6.433,8.4103,0;2.933,4.0801,0;2.067,4.5801,0;-1.433,-1.4821,0;-.567,-1.9821,0;.7859,8.3612,0;.2859,7.4952,0;.933,2.3481,0;.067,2.8481,0;3.067,6.3122,0;3.933,5.8122,0;.433,1.4821,0;4.433,6.6782,0;-1.933,-2.3481,0;-.0801,8.8612,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.9462,9.3612,0;-1.4462,8.4952,0;-.433,3.4821,0;5.75,7.3612,0;-1,.866,0;3.134,7.9282,0;-2.25,-3.8971,0;-1.6292,9.1782,0;

Duplicates ChEBI34254_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34254_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34254_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34254_p7.sdf

Formula	C₂₂H₃₂N₆O₁₃S₂
MW	652.65
InChIKey	QEJUVDVAWJBQIG-CTIRUODPNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	78
Rotat_Bonds	31
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	19
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-9.04
logP	-4.1352
PSA	388.55
MR	150.274
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-619.41139
PM7_Total_Energy_ev	-8449.46137
PM7_Electronic_Energy_ev	-84441.23073
PM7_Dipole_Debye	19.66931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.412
PM7_LUMO_Energy_ev	2.429
PM7_COSMO_Area_square_ang	539.74
PM7_COSMO_Volue_cubic_ang	721.15
PM7_Electron_Affinity_ev	-2.429
PM7_Ionization_Energy_ev	4.412
PM7_Energy_Gap_ev	6.841
PM7_Global_Hardness_ev	3.4205
PM7_Global_Softness_ev	0.29235491887151
PM7_Chemical_Potential_ev	-0.9915
PM7_Electronigativity_ev	0.9915
PM7_Back_Donation_Energy_ev	-0.855125
PM7_Electrophilicity_ev	0.1437030039467914
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-1-[[2-[(2~{R})-2-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-(carboxylatomethylamino)-3-oxo-propyl]sulfanyl-2-oxo-ethyl]sulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSC(=O)CSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C22H34N6O13S2/c23-10(21(38)39)1-3-14(29)27-12(19(36)25-5-16(31)32)7-42-9-18(35)43-8-13(20(37)26-6-17(33)34)28-15(30)4-2-11(24)22(40)41/h10-13H,1-9,23-24H2,(H,25,36)(H,26,37)(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,38,39)(H,40,41)/p-2/fC22H32N6O13S2/h23-28H/q-2
InChI_3D	1S/C22H34N6O13S2/c23-10(21(38)39)1-3-14(29)27-12(19(36)25-5-16(31)32)7-42-9-18(35)43-8-13(20(37)26-6-17(33)34)28-15(30)4-2-11(24)22(40)41/h10-13H,1-9,23-24H2,(H,25,36)(H,26,37)(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,38,39)(H,40,41)/p+2/t10-,11-,12-,13-/m0/s1
AuxInfo	1/1/N:16,15,11,10,13,12,18,17,14,22,21,20,19,2,1,6,5,9,4,3,8,7,24,23,26,25,28,27,30,29,34,39,33,38,37,32,31,36,41,35,40,43,42/E:(31,32)(33,34)(38,39)(40,41)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOOOOO-O-O-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2;s5;s6;s9;s10;s11;;;s3s17;s4s18;s7s15;s8s16;s21;s22;s3s12;s4s13;s1s19;s2s20;d1;d2;d3;d4;d5;d6;d7;d8;d9;s5;s6;s7;s8;s9s17;s14s18;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s26;s27;s28;s23;s24;/rC:;2.268,6.9282,0;-.866,2.2321,0;4.5,7.7942,0;-2.5981,4.2321,0;6.5,9.5263,0;-.634,-3.0981,0;-.8301,7.5622,0;2,3.4641,0;-.5,-.866,0;1.4019,7.4282,0;-1.7321,3.7321,0;6,8.6603,0;2.5,4.3301,0;-1,-1.7321,0;.5359,7.9282,0;.5,2.5981,0;3.5,6.0622,0;0,1.7321,0;4,6.9282,0;-1.5,-2.5981,0;-.3301,8.4282,0;-2,-3.4641,0;-1.1962,8.9282,0;-.866,3.2321,0;5.5,7.7942,0;-.5,.866,0;3.134,7.4282,0;1,0,0;2.268,5.9282,0;-1.7321,1.7321,0;4,8.6603,0;-3.4641,3.7321,0;6,10.3923,0;.2321,-2.5981,0;-.3301,6.6962,0;2.5,2.5981,0;-2.5981,5.2321,0;7.5,9.5263,0;-.634,-4.0981,0;-1.8301,7.5622,0;1,3.4641,0;3,5.1962,0;-.933,-.616,0;-.067,-1.116,0;1.6519,7.8612,0;1.1519,6.9952,0;-1.9821,3.299,0;-1.4821,4.1651,0;5.567,8.9103,0;6.433,8.4103,0;2.933,4.0801,0;2.067,4.5801,0;-1.433,-1.4821,0;-.567,-1.9821,0;.7859,8.3612,0;.2859,7.4952,0;.933,2.3481,0;.067,2.8481,0;3.067,6.3122,0;3.933,5.8122,0;.433,1.4821,0;4.433,6.6782,0;-1.933,-2.3481,0;-.0801,8.8612,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.9462,9.3612,0;-1.4462,8.4952,0;-.433,3.4821,0;5.75,7.3612,0;-1,.866,0;3.134,7.9282,0;-2.25,-3.8971,0;-1.6292,9.1782,0;
Duplicates	ChEBI34254_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34254_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34254_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34254_p7.sdf