CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34254_p0 (10807)

Formula C₂₂H₃₄N₆O₁₃S₂

MW 654.66

InChIKey QEJUVDVAWJBQIG-XPNPAGTHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 31

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 19

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -11.88

logP -1.301

PSA 385.31

MR 147.759

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -580.64067

PM7_Total_Energy_ev -8474.33054

PM7_Electronic_Energy_ev -88912.07727

PM7_Dipole_Debye 4.98658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 506.88

PM7_COSMO_Volue_cubic_ang 733.75

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -4.908

PM7_Electronigativity_ev 4.908

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 3.046858588413863

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-1-[[2-[(2~{R})-2-[[(4~{S})-4-amino-4-carboxy-butanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-2-oxo-ethyl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSC(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

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

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)/f/h25-28,31,33,38,40H

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)/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:16,15,11,10,13,12,18,17,14,22,21,20,19,2,1,6,5,9,4,3,8,7,24,23,26,25,28,27,30,29,39,34,38,33,37,32,31,41,36,40,35,43,42/rA:77cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s39;s40;s41;/rC:;4.5622,-1.634,0;-.866,2.2321,0;6.9282,-1.268,0;-2.5981,4.2321,0;9.5263,-1.768,0;-.634,-3.0981,0;2.1962,-3.7321,0;2.5981,1.2321,0;-.5,-.866,0;4.0622,-2.5,0;-1.7321,3.7321,0;8.6603,-1.268,0;3.4641,.732,0;-1,-1.7321,0;3.5622,-3.366,0;.866,1.2321,0;5.1962,-.268,0;0,1.7321,0;6.0622,-.768,0;-1.5,-2.5981,0;3.0622,-4.2321,0;-2,-3.4641,0;2.5622,-5.0981,0;-.866,3.2321,0;7.7942,-.768,0;-.5,.866,0;5.5622,-1.634,0;1,0,0;4.0622,-.7679,0;-1.7321,1.7321,0;6.9282,-2.268,0;-3.4641,3.7321,0;9.5263,-2.768,0;-.634,-4.0981,0;1.3301,-4.2321,0;2.5981,2.232,0;-2.5981,5.2321,0;10.3923,-1.268,0;.2321,-2.5981,0;2.1962,-2.7321,0;1.7321,.7321,0;4.3301,.232,0;-.067,-1.116,0;-.933,-.616,0;3.6292,-2.25,0;4.4952,-2.75,0;-1.9821,3.299,0;-1.482,4.1651,0;8.4103,-1.701,0;8.9103,-.8349,0;3.7141,1.1651,0;3.2141,.299,0;-.567,-1.9821,0;-1.433,-1.4821,0;3.1292,-3.116,0;3.9952,-3.616,0;1.116,1.6651,0;.616,.799,0;4.9462,-.701,0;5.4462,.1651,0;.25,2.1651,0;6.3122,-.3349,0;-1.933,-2.3481,0;3.4952,-4.4821,0;-1.75,-3.8971,0;-2.5,-3.4641,0;2.0622,-5.0981,0;2.8122,-5.5311,0;-.433,3.4821,0;7.7942,-.268,0;-1,.866,0;5.8122,-2.067,0;-3.0311,5.4821,0;10.8253,-1.518,0;.6651,-2.8481,0;1.7631,-2.4821,0;

Duplicates ChEBI34254_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34254_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34254_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34254_p0.sdf

Formula	C₂₂H₃₄N₆O₁₃S₂
MW	654.66
InChIKey	QEJUVDVAWJBQIG-XPNPAGTHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	31
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	19
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-11.88
logP	-1.301
PSA	385.31
MR	147.759
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-580.64067
PM7_Total_Energy_ev	-8474.33054
PM7_Electronic_Energy_ev	-88912.07727
PM7_Dipole_Debye	4.98658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	506.88
PM7_COSMO_Volue_cubic_ang	733.75
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-4.908
PM7_Electronigativity_ev	4.908
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	3.046858588413863
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-1-[[2-[(2~{R})-2-[[(4~{S})-4-amino-4-carboxy-butanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-2-oxo-ethyl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSC(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	O=C(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
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)/f/h25-28,31,33,38,40H
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)/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:16,15,11,10,13,12,18,17,14,22,21,20,19,2,1,6,5,9,4,3,8,7,24,23,26,25,28,27,30,29,39,34,38,33,37,32,31,41,36,40,35,43,42/rA:77cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s39;s40;s41;/rC:;4.5622,-1.634,0;-.866,2.2321,0;6.9282,-1.268,0;-2.5981,4.2321,0;9.5263,-1.768,0;-.634,-3.0981,0;2.1962,-3.7321,0;2.5981,1.2321,0;-.5,-.866,0;4.0622,-2.5,0;-1.7321,3.7321,0;8.6603,-1.268,0;3.4641,.732,0;-1,-1.7321,0;3.5622,-3.366,0;.866,1.2321,0;5.1962,-.268,0;0,1.7321,0;6.0622,-.768,0;-1.5,-2.5981,0;3.0622,-4.2321,0;-2,-3.4641,0;2.5622,-5.0981,0;-.866,3.2321,0;7.7942,-.768,0;-.5,.866,0;5.5622,-1.634,0;1,0,0;4.0622,-.7679,0;-1.7321,1.7321,0;6.9282,-2.268,0;-3.4641,3.7321,0;9.5263,-2.768,0;-.634,-4.0981,0;1.3301,-4.2321,0;2.5981,2.232,0;-2.5981,5.2321,0;10.3923,-1.268,0;.2321,-2.5981,0;2.1962,-2.7321,0;1.7321,.7321,0;4.3301,.232,0;-.067,-1.116,0;-.933,-.616,0;3.6292,-2.25,0;4.4952,-2.75,0;-1.9821,3.299,0;-1.482,4.1651,0;8.4103,-1.701,0;8.9103,-.8349,0;3.7141,1.1651,0;3.2141,.299,0;-.567,-1.9821,0;-1.433,-1.4821,0;3.1292,-3.116,0;3.9952,-3.616,0;1.116,1.6651,0;.616,.799,0;4.9462,-.701,0;5.4462,.1651,0;.25,2.1651,0;6.3122,-.3349,0;-1.933,-2.3481,0;3.4952,-4.4821,0;-1.75,-3.8971,0;-2.5,-3.4641,0;2.0622,-5.0981,0;2.8122,-5.5311,0;-.433,3.4821,0;7.7942,-.268,0;-1,.866,0;5.8122,-2.067,0;-3.0311,5.4821,0;10.8253,-1.518,0;.6651,-2.8481,0;1.7631,-2.4821,0;
Duplicates	ChEBI34254_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34254_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34254_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34254_p0.sdf