CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183159_s0_p0 (98013)

Formula C₂₆H₄₄N₆O₅S

MW 552.73

InChIKey PGIAYBDRSREMJY-TWYOECQQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 82

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -2.2

logP 3.3801

PSA 227.96

MR 149.231

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.8431

PM7_Total_Energy_ev -6559.90882

PM7_Electronic_Energy_ev -65291.76415

PM7_Dipole_Debye 2.66366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev -0.086

PM7_COSMO_Area_square_ang 584.4

PM7_COSMO_Volue_cubic_ang 712.12

PM7_Electron_Affinity_ev 0.086

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -4.315

PM7_Electronigativity_ev 4.315

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 2.2013744384015133

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCSC)NC(=O)[C@H](CCCCN)N

InChI 1/C26H44N6O5S/c1-38-16-13-21(25(35)32-22(26(36)37)17-18-9-3-2-4-10-18)31-24(34)20(12-6-8-15-28)30-23(33)19(29)11-5-7-14-27/h2-4,9-10,19-22H,5-8,11-17,27-29H2,1H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)/f/h30-32,36H

InChI_3D 1S/C26H44N6O5S/c1-38-16-13-21(25(35)32-22(26(36)37)17-18-9-3-2-4-10-18)31-24(34)20(12-6-8-15-28)30-23(33)19(29)11-5-7-14-27/h2-4,9-10,19-22H,5-8,11-17,27-29H2,1H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)/t19-,20-,21+,22-/m0/s1

AuxInfo 1/1/N:11,1,2,3,13,14,15,16,4,5,17,18,19,20,21,22,12,6,23,24,25,26,7,8,9,10,27,28,29,30,31,32,33,34,35,36,37,38/E:(3,4)(9,10)(36,37)/F:11,1,2,3,13,14,15,16,4,5,17,18,19,20,21,22,12,6,23,24,25,26,7,8,9,10,27,28,29,30,31,32,33,34,35,37,36,38/E:(3,4)(9,10)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;;;s13;s14;s13;s14;;s15;s16;s19;s7s17;s8s18;s9s19;s10s12;s20;s21;s23;s7s24;s8s25;s9s26;d7;d8;d9;d10;s10;s11s22;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.866,8.2425,0;3.366,6.3764,0;1.5,4.8764,0;-1,4.0104,0;6.5,4.8764,0;0,3.0104,0;7.866,8.2425,0;2.366,8.3764,0;8.866,8.2425,0;1.366,8.3764,0;6.866,8.2425,0;3.366,8.3764,0;3.5,4.8764,0;9.866,8.2425,0;.366,8.3764,0;4.5,4.8764,0;5.866,8.2425,0;3.366,7.3764,0;2.5,4.8764,0;0,4.0104,0;10.866,8.2425,0;-.634,8.3764,0;5.866,9.2425,0;4.366,7.3764,0;2.5,5.8764,0;1,4.0104,0;4.366,9.1085,0;4.232,5.8764,0;1,5.7425,0;-1.5,4.8764,0;-1.5,3.1444,0;5.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5,5.3764,0;6.5,4.3764,0;7,4.8764,0;-.5,3.0104,0;.5,3.0104,0;7.866,7.7425,0;7.866,8.7425,0;2.366,7.8764,0;2.366,8.8764,0;8.866,8.7425,0;8.866,7.7425,0;1.366,8.8764,0;1.366,7.8764,0;6.866,7.7425,0;6.866,8.7425,0;3.866,8.3764,0;3.366,8.8764,0;3.5,4.3764,0;3.5,5.3764,0;9.866,8.7425,0;9.866,7.7425,0;.366,8.8764,0;.366,7.8764,0;4.5,5.3764,0;4.5,4.3764,0;5.866,7.7425,0;2.866,7.3764,0;2.5,4.3764,0;0,4.5104,0;11.116,8.6755,0;11.116,7.8094,0;-.884,8.8094,0;-.884,7.9434,0;6.299,9.4925,0;5.433,9.4925,0;4.616,6.9434,0;2.067,6.1264,0;1.25,3.5774,0;-2,3.1444,0;

Duplicates ChEBI183159_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183159_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183159_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183159_s0_p0.sdf

Formula	C₂₆H₄₄N₆O₅S
MW	552.73
InChIKey	PGIAYBDRSREMJY-TWYOECQQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	82
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-2.2
logP	3.3801
PSA	227.96
MR	149.231
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.8431
PM7_Total_Energy_ev	-6559.90882
PM7_Electronic_Energy_ev	-65291.76415
PM7_Dipole_Debye	2.66366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	-0.086
PM7_COSMO_Area_square_ang	584.4
PM7_COSMO_Volue_cubic_ang	712.12
PM7_Electron_Affinity_ev	0.086
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-4.315
PM7_Electronigativity_ev	4.315
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	2.2013744384015133
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCSC)NC(=O)[C@H](CCCCN)N
InChI	1/C26H44N6O5S/c1-38-16-13-21(25(35)32-22(26(36)37)17-18-9-3-2-4-10-18)31-24(34)20(12-6-8-15-28)30-23(33)19(29)11-5-7-14-27/h2-4,9-10,19-22H,5-8,11-17,27-29H2,1H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)/f/h30-32,36H
InChI_3D	1S/C26H44N6O5S/c1-38-16-13-21(25(35)32-22(26(36)37)17-18-9-3-2-4-10-18)31-24(34)20(12-6-8-15-28)30-23(33)19(29)11-5-7-14-27/h2-4,9-10,19-22H,5-8,11-17,27-29H2,1H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)/t19-,20-,21+,22-/m0/s1
AuxInfo	1/1/N:11,1,2,3,13,14,15,16,4,5,17,18,19,20,21,22,12,6,23,24,25,26,7,8,9,10,27,28,29,30,31,32,33,34,35,36,37,38/E:(3,4)(9,10)(36,37)/F:11,1,2,3,13,14,15,16,4,5,17,18,19,20,21,22,12,6,23,24,25,26,7,8,9,10,27,28,29,30,31,32,33,34,35,37,36,38/E:(3,4)(9,10)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;;;s13;s14;s13;s14;;s15;s16;s19;s7s17;s8s18;s9s19;s10s12;s20;s21;s23;s7s24;s8s25;s9s26;d7;d8;d9;d10;s10;s11s22;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.866,8.2425,0;3.366,6.3764,0;1.5,4.8764,0;-1,4.0104,0;6.5,4.8764,0;0,3.0104,0;7.866,8.2425,0;2.366,8.3764,0;8.866,8.2425,0;1.366,8.3764,0;6.866,8.2425,0;3.366,8.3764,0;3.5,4.8764,0;9.866,8.2425,0;.366,8.3764,0;4.5,4.8764,0;5.866,8.2425,0;3.366,7.3764,0;2.5,4.8764,0;0,4.0104,0;10.866,8.2425,0;-.634,8.3764,0;5.866,9.2425,0;4.366,7.3764,0;2.5,5.8764,0;1,4.0104,0;4.366,9.1085,0;4.232,5.8764,0;1,5.7425,0;-1.5,4.8764,0;-1.5,3.1444,0;5.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5,5.3764,0;6.5,4.3764,0;7,4.8764,0;-.5,3.0104,0;.5,3.0104,0;7.866,7.7425,0;7.866,8.7425,0;2.366,7.8764,0;2.366,8.8764,0;8.866,8.7425,0;8.866,7.7425,0;1.366,8.8764,0;1.366,7.8764,0;6.866,7.7425,0;6.866,8.7425,0;3.866,8.3764,0;3.366,8.8764,0;3.5,4.3764,0;3.5,5.3764,0;9.866,8.7425,0;9.866,7.7425,0;.366,8.8764,0;.366,7.8764,0;4.5,5.3764,0;4.5,4.3764,0;5.866,7.7425,0;2.866,7.3764,0;2.5,4.3764,0;0,4.5104,0;11.116,8.6755,0;11.116,7.8094,0;-.884,8.8094,0;-.884,7.9434,0;6.299,9.4925,0;5.433,9.4925,0;4.616,6.9434,0;2.067,6.1264,0;1.25,3.5774,0;-2,3.1444,0;
Duplicates	ChEBI183159_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183159_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183159_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183159_s0_p0.sdf