CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183208_s0_p0 (98071)

Formula C₂₆H₄₄N₈O₅S

MW 580.74

InChIKey ZDSVOHFDQKSTAY-FDKIVXITNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 84

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 13

HB_Donor 8

HB_Acceptor 5

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -4.47

logP 3.005

PSA 266.34

MR 155.624

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.99513

PM7_Total_Energy_ev -6931.9785

PM7_Electronic_Energy_ev -74134.8471

PM7_Dipole_Debye 5.25907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.584

PM7_LUMO_Energy_ev -0.086

PM7_COSMO_Area_square_ang 541.19

PM7_COSMO_Volue_cubic_ang 779.83

PM7_Electron_Affinity_ev 0.086

PM7_Ionization_Energy_ev 8.584

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -4.335

PM7_Electronigativity_ev 4.335

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 2.211370322428807

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]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(CCCN=C(N)N)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](CCCN=C(N)N)N

InChI 1/C26H44N8O5S/c1-40-15-12-20(24(37)34-21(25(38)39)16-17-8-3-2-4-9-17)33-23(36)19(11-5-6-13-27)32-22(35)18(28)10-7-14-31-26(29)30/h2-4,8-9,18-21H,5-7,10-16,27-28H2,1H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39)(H4,29,30,31)/f/h32-34,38H,29-30H2

InChI_3D 1S/C26H44N8O5S/c1-40-15-12-20(24(37)34-21(25(38)39)16-17-8-3-2-4-9-17)33-23(36)19(11-5-6-13-27)32-22(35)18(28)10-7-14-31-26(29)30/h2-4,8-9,18-21H,5-7,10-16,27-28H2,1H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39)(H4,29,30,31)/t18-,19-,20+,21-/m0/s1

AuxInfo 1/1/N:12,1,2,3,14,16,15,4,5,18,17,19,21,20,22,13,6,23,24,25,26,7,8,9,10,11,30,31,28,29,27,32,33,34,35,36,37,38,39,40/E:(3,4)(8,9)(29,30)(38,39)/F:12,1,2,3,14,16,15,4,5,18,17,19,21,20,22,13,6,23,24,25,26,7,8,9,10,11,30,31,28,29,27,32,33,34,35,36,37,39,38,40/E:(3,4)(8,9)(29,30)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;;;s14;s14;s15;;s15;s16;s19;s7s18;s8s17;s9s19;s10s13;d11s20;s11;s11;s21;s23;s7s24;s8s25;s9s26;d7;d8;d9;d10;s10;s12s22;s1;s2;s3;s4;s5;s12;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;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,10.5104,0;0,8.0104,0;.866,5.5104,0;-1,4.0104,0;1.732,16.0104,0;4.866,6.5104,0;0,3.0104,0;-2,9.0104,0;.866,13.5104,0;-3,9.0104,0;-1,9.0104,0;.866,12.5104,0;1.866,6.5104,0;.866,14.5104,0;-4,9.0104,0;2.866,6.5104,0;.866,11.5104,0;0,9.0104,0;.866,6.5104,0;0,4.0104,0;.866,15.5104,0;1.732,17.0104,0;2.5981,15.5104,0;-5,9.0104,0;1.866,11.5104,0;0,10.0104,0;.866,7.5104,0;0,5.0104,0;1.732,10.0104,0;-.866,7.5104,0;1.732,5.0104,0;-1.5,3.1444,0;-1.5,4.8764,0;3.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.866,6.0104,0;4.866,7.0104,0;5.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;-2,9.5104,0;-2,8.5104,0;.366,13.5104,0;1.366,13.5104,0;-3,8.5104,0;-3,9.5104,0;-1,9.5104,0;-1,8.5104,0;.366,12.5104,0;1.366,12.5104,0;1.866,7.0104,0;1.866,6.0104,0;.366,14.5104,0;1.366,14.5104,0;-4,8.5104,0;-4,9.5104,0;2.866,6.0104,0;2.866,7.0104,0;.366,11.5104,0;.5,9.0104,0;.366,6.5104,0;.5,4.0104,0;1.299,17.2604,0;2.1651,17.2604,0;3.0311,15.7604,0;2.5981,15.0104,0;-5.25,8.5774,0;-5.25,9.4434,0;2.116,11.0774,0;2.116,11.9434,0;-.433,10.2604,0;1.299,7.7604,0;-.433,5.2604,0;-2,4.8764,0;

Duplicates ChEBI183208_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183208_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183208_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183208_s0_p0.sdf

Formula	C₂₆H₄₄N₈O₅S
MW	580.74
InChIKey	ZDSVOHFDQKSTAY-FDKIVXITNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	84
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	13
HB_Donor	8
HB_Acceptor	5
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-4.47
logP	3.005
PSA	266.34
MR	155.624
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.99513
PM7_Total_Energy_ev	-6931.9785
PM7_Electronic_Energy_ev	-74134.8471
PM7_Dipole_Debye	5.25907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.584
PM7_LUMO_Energy_ev	-0.086
PM7_COSMO_Area_square_ang	541.19
PM7_COSMO_Volue_cubic_ang	779.83
PM7_Electron_Affinity_ev	0.086
PM7_Ionization_Energy_ev	8.584
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-4.335
PM7_Electronigativity_ev	4.335
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	2.211370322428807
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]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(CCCN=C(N)N)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](CCCN=C(N)N)N
InChI	1/C26H44N8O5S/c1-40-15-12-20(24(37)34-21(25(38)39)16-17-8-3-2-4-9-17)33-23(36)19(11-5-6-13-27)32-22(35)18(28)10-7-14-31-26(29)30/h2-4,8-9,18-21H,5-7,10-16,27-28H2,1H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39)(H4,29,30,31)/f/h32-34,38H,29-30H2
InChI_3D	1S/C26H44N8O5S/c1-40-15-12-20(24(37)34-21(25(38)39)16-17-8-3-2-4-9-17)33-23(36)19(11-5-6-13-27)32-22(35)18(28)10-7-14-31-26(29)30/h2-4,8-9,18-21H,5-7,10-16,27-28H2,1H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39)(H4,29,30,31)/t18-,19-,20+,21-/m0/s1
AuxInfo	1/1/N:12,1,2,3,14,16,15,4,5,18,17,19,21,20,22,13,6,23,24,25,26,7,8,9,10,11,30,31,28,29,27,32,33,34,35,36,37,38,39,40/E:(3,4)(8,9)(29,30)(38,39)/F:12,1,2,3,14,16,15,4,5,18,17,19,21,20,22,13,6,23,24,25,26,7,8,9,10,11,30,31,28,29,27,32,33,34,35,36,37,39,38,40/E:(3,4)(8,9)(29,30)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;;;s14;s14;s15;;s15;s16;s19;s7s18;s8s17;s9s19;s10s13;d11s20;s11;s11;s21;s23;s7s24;s8s25;s9s26;d7;d8;d9;d10;s10;s12s22;s1;s2;s3;s4;s5;s12;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;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,10.5104,0;0,8.0104,0;.866,5.5104,0;-1,4.0104,0;1.732,16.0104,0;4.866,6.5104,0;0,3.0104,0;-2,9.0104,0;.866,13.5104,0;-3,9.0104,0;-1,9.0104,0;.866,12.5104,0;1.866,6.5104,0;.866,14.5104,0;-4,9.0104,0;2.866,6.5104,0;.866,11.5104,0;0,9.0104,0;.866,6.5104,0;0,4.0104,0;.866,15.5104,0;1.732,17.0104,0;2.5981,15.5104,0;-5,9.0104,0;1.866,11.5104,0;0,10.0104,0;.866,7.5104,0;0,5.0104,0;1.732,10.0104,0;-.866,7.5104,0;1.732,5.0104,0;-1.5,3.1444,0;-1.5,4.8764,0;3.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.866,6.0104,0;4.866,7.0104,0;5.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;-2,9.5104,0;-2,8.5104,0;.366,13.5104,0;1.366,13.5104,0;-3,8.5104,0;-3,9.5104,0;-1,9.5104,0;-1,8.5104,0;.366,12.5104,0;1.366,12.5104,0;1.866,7.0104,0;1.866,6.0104,0;.366,14.5104,0;1.366,14.5104,0;-4,8.5104,0;-4,9.5104,0;2.866,6.0104,0;2.866,7.0104,0;.366,11.5104,0;.5,9.0104,0;.366,6.5104,0;.5,4.0104,0;1.299,17.2604,0;2.1651,17.2604,0;3.0311,15.7604,0;2.5981,15.0104,0;-5.25,8.5774,0;-5.25,9.4434,0;2.116,11.0774,0;2.116,11.9434,0;-.433,10.2604,0;1.299,7.7604,0;-.433,5.2604,0;-2,4.8764,0;
Duplicates	ChEBI183208_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183208_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183208_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183208_s0_p0.sdf