CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183199_s0_p7 (98060)

Formula C₂₂H₃₄N₄O₆S₂

MW 514.65

InChIKey ODLLXUGPBCQRPF-YKMMICOTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 69

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.2

logP 0.783

PSA 223.07

MR 135.46

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.60179

PM7_Total_Energy_ev -6032.74827

PM7_Electronic_Energy_ev -58419.94546

PM7_Dipole_Debye 6.93839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev 0.1

PM7_COSMO_Area_square_ang 494.96

PM7_COSMO_Volue_cubic_ang 608.97

PM7_Electron_Affinity_ev -0.1

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -4.15

PM7_Electronigativity_ev 4.15

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 2.0261764705882355

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumylpropanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])NC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(C)[NH3+])O

Canonical_SMILES CSCC[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCSC

InChI 1/C22H34N4O6S2/c1-13(23)19(28)24-16(8-10-33-2)20(29)25-17(9-11-34-3)21(30)26-18(22(31)32)12-14-4-6-15(27)7-5-14/h4-7,13,16-18,27H,8-12,23H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)(H,31,32)/f/h23-26H

InChI_3D 1S/C22H34N4O6S2/c1-13(23)19(28)24-16(8-10-33-2)20(29)25-17(9-11-34-3)21(30)26-18(22(31)32)12-14-4-6-15(27)7-5-14/h4-7,13,16-18,27H,8-12,23H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)(H,31,32)/p+1/t13-,16-,17+,18-/m0/s1

AuxInfo 1/1/N:11,12,13,1,2,3,4,15,16,17,18,14,19,5,6,20,21,22,7,8,9,10,23,24,25,26,31,27,28,29,30,32,33,34/E:(4,5)(6,7)(31,32)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s5;;;s15;s16;s7s11;s8s15;s9s16;s10s14;s19;s7s20;s8s21;s9s22;d7;d8;d9;d10;s6;s10;s12s17;s13s18;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s25;s26;s31;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.5,-8.0622,0;1,-5.4641,0;1.5,-2.866,0;-1,-2,0;.866,-9.4282,0;-2.9641,-4.3301,0;4.4641,-5.7321,0;0,-1,0;-.366,-5.8301,0;1.866,-4.2321,0;-1.2321,-5.3301,0;2.7321,-4.7321,0;0,-8.9282,0;.5,-6.3301,0;1,-3.7321,0;0,-2,0;-.866,-8.4282,0;0,-7.1962,0;.5,-4.5981,0;1,-2,0;1.5,-8.0622,0;2,-5.4641,0;2.5,-2.866,0;-1.5,-2.866,0;0,3.0104,0;-1.5,-1.134,0;-2.0981,-4.8301,0;3.5981,-5.2321,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-8.9952,0;.616,-9.8612,0;1.299,-9.6782,0;-2.7141,-3.8971,0;-3.2141,-4.7631,0;-3.3971,-4.0801,0;4.2141,-6.1651,0;4.7141,-5.299,0;4.8971,-5.9821,0;.5,-1,0;-.5,-1,0;-.116,-5.3971,0;-.616,-6.2631,0;1.616,-4.6651,0;2.116,-3.799,0;-1.4821,-5.7631,0;-.9821,-4.8971,0;2.4821,-5.1651,0;2.9821,-4.299,0;-.25,-9.3612,0;.933,-6.5801,0;.567,-3.4821,0;0,-2.5,0;-1.116,-8.8612,0;-1.299,-8.1782,0;-.5,-7.1962,0;0,-4.5981,0;1.25,-1.567,0;-.433,3.2604,0;-.616,-7.9952,0;

Duplicates ChEBI183199_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183199_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183199_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183199_s0_p7.sdf

Formula	C₂₂H₃₄N₄O₆S₂
MW	514.65
InChIKey	ODLLXUGPBCQRPF-YKMMICOTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	69
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.2
logP	0.783
PSA	223.07
MR	135.46
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.60179
PM7_Total_Energy_ev	-6032.74827
PM7_Electronic_Energy_ev	-58419.94546
PM7_Dipole_Debye	6.93839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	0.1
PM7_COSMO_Area_square_ang	494.96
PM7_COSMO_Volue_cubic_ang	608.97
PM7_Electron_Affinity_ev	-0.1
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-4.15
PM7_Electronigativity_ev	4.15
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	2.0261764705882355
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumylpropanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])NC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(C)[NH3+])O
Canonical_SMILES	CSCC[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCSC
InChI	1/C22H34N4O6S2/c1-13(23)19(28)24-16(8-10-33-2)20(29)25-17(9-11-34-3)21(30)26-18(22(31)32)12-14-4-6-15(27)7-5-14/h4-7,13,16-18,27H,8-12,23H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)(H,31,32)/f/h23-26H
InChI_3D	1S/C22H34N4O6S2/c1-13(23)19(28)24-16(8-10-33-2)20(29)25-17(9-11-34-3)21(30)26-18(22(31)32)12-14-4-6-15(27)7-5-14/h4-7,13,16-18,27H,8-12,23H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)(H,31,32)/p+1/t13-,16-,17+,18-/m0/s1
AuxInfo	1/1/N:11,12,13,1,2,3,4,15,16,17,18,14,19,5,6,20,21,22,7,8,9,10,23,24,25,26,31,27,28,29,30,32,33,34/E:(4,5)(6,7)(31,32)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s5;;;s15;s16;s7s11;s8s15;s9s16;s10s14;s19;s7s20;s8s21;s9s22;d7;d8;d9;d10;s6;s10;s12s17;s13s18;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s25;s26;s31;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.5,-8.0622,0;1,-5.4641,0;1.5,-2.866,0;-1,-2,0;.866,-9.4282,0;-2.9641,-4.3301,0;4.4641,-5.7321,0;0,-1,0;-.366,-5.8301,0;1.866,-4.2321,0;-1.2321,-5.3301,0;2.7321,-4.7321,0;0,-8.9282,0;.5,-6.3301,0;1,-3.7321,0;0,-2,0;-.866,-8.4282,0;0,-7.1962,0;.5,-4.5981,0;1,-2,0;1.5,-8.0622,0;2,-5.4641,0;2.5,-2.866,0;-1.5,-2.866,0;0,3.0104,0;-1.5,-1.134,0;-2.0981,-4.8301,0;3.5981,-5.2321,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-8.9952,0;.616,-9.8612,0;1.299,-9.6782,0;-2.7141,-3.8971,0;-3.2141,-4.7631,0;-3.3971,-4.0801,0;4.2141,-6.1651,0;4.7141,-5.299,0;4.8971,-5.9821,0;.5,-1,0;-.5,-1,0;-.116,-5.3971,0;-.616,-6.2631,0;1.616,-4.6651,0;2.116,-3.799,0;-1.4821,-5.7631,0;-.9821,-4.8971,0;2.4821,-5.1651,0;2.9821,-4.299,0;-.25,-9.3612,0;.933,-6.5801,0;.567,-3.4821,0;0,-2.5,0;-1.116,-8.8612,0;-1.299,-8.1782,0;-.5,-7.1962,0;0,-4.5981,0;1.25,-1.567,0;-.433,3.2604,0;-.616,-7.9952,0;
Duplicates	ChEBI183199_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183199_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183199_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183199_s0_p7.sdf