CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177679_p0 (93939)

Formula C₂₆H₄₃N₁₁O₆

MW 605.7

InChIKey YTMBNLHIDIKJIU-FIROVKLMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 43

Number_Rings 1

Number_Bonds 86

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 17

HB_Donor 10

HB_Acceptor 6

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -8.56

logP 1.8426

PSA 322.51

MR 157.332

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.17853

PM7_Total_Energy_ev -7595.88249

PM7_Electronic_Energy_ev -82551.65143

PM7_Dipole_Debye 8.97381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev 0.127

PM7_COSMO_Area_square_ang 559.14

PM7_COSMO_Volue_cubic_ang 779.4

PM7_Electron_Affinity_ev -0.127

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 9.148

PM7_Global_Hardness_ev 4.574

PM7_Global_Softness_ev 0.2186270222999563

PM7_Chemical_Potential_ev -4.447

PM7_Electronigativity_ev 4.447

PM7_Back_Donation_Energy_ev -1.1435

PM7_Electrophilicity_ev 2.161763117621338

OPENEYE_Name (2~{S})-2-[[(2~{R})-5-amino-2-[[(2~{S})-2-[[(2~{R})-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N

Canonical_SMILES NC(=O)CC[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](CCCN=C(N)N)N)CCCN=C(N)N

InChI 1/C26H43N11O6/c27-16(8-4-12-33-25(29)30)21(39)35-17(9-5-13-34-26(31)32)22(40)36-18(10-11-20(28)38)23(41)37-19(24(42)43)14-15-6-2-1-3-7-15/h1-3,6-7,16-19H,4-5,8-14,27H2,(H2,28,38)(H,35,39)(H,36,40)(H,37,41)(H,42,43)(H4,29,30,33)(H4,31,32,34)/f/h35-37,42H,28-32H2

InChI_3D 1S/C26H43N11O6/c27-16(8-4-12-33-25(29)30)21(39)35-17(9-5-13-34-26(31)32)22(40)36-18(10-11-20(28)38)23(41)37-19(24(42)43)14-15-6-2-1-3-7-15/h1-3,6-7,16-19H,4-5,8-14,27H2,(H2,28,38)(H,35,39)(H,36,40)(H,37,41)(H,42,43)(H4,29,30,33)(H4,31,32,34)/t16-,17+,18-,19+/m1/s1

AuxInfo 1/1/N:1,2,3,17,18,4,5,19,20,16,15,21,22,14,6,23,24,25,26,7,8,9,10,11,12,13,34,29,30,31,32,33,27,28,35,36,37,38,39,40,41,42,43/E:(2,3)(6,7)(29,30)(31,32)(42,43)/F:1,2,3,17,18,4,5,19,20,16,15,21,22,14,6,23,24,25,26,7,8,9,10,11,12,13,34,29,30,31,32,33,27,28,35,36,37,38,39,40,41,43,42/E:(2,3)(6,7)(29,30)(31,32)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;s7;s15;;;s17;s18;s17;s18;s8s19;s9s20;s10s16;s11s14;d12s21;d13s22;s7;s12;s12;s13;s13;s23;s8s24;s9s25;s10s26;d7;d8;d9;d10;d11;s11;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.5,2.8764,0;4.866,8.2425,0;3.366,6.3764,0;1.5,4.8764,0;-1,4.0104,0;10.366,9.1085,0;-.134,9.2425,0;0,3.0104,0;3.5,3.8764,0;3.5,4.8764,0;7.866,8.2425,0;2.366,8.3764,0;6.866,8.2425,0;3.366,8.3764,0;8.866,8.2425,0;1.366,8.3764,0;5.866,8.2425,0;3.366,7.3764,0;2.5,4.8764,0;0,4.0104,0;9.866,8.2425,0;.366,8.3764,0;4.366,2.3764,0;11.366,9.1085,0;9.866,9.9745,0;-1.134,9.2425,0;.366,10.1085,0;5.866,9.2425,0;4.366,7.3764,0;2.5,5.8764,0;1,4.0104,0;2.634,2.3764,0;4.366,9.1085,0;4.232,5.8764,0;1,5.7425,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;3,3.8764,0;4,3.8764,0;3.5,5.3764,0;4,4.8764,0;7.866,7.7425,0;7.866,8.7425,0;2.366,7.8764,0;2.366,8.8764,0;6.866,7.7425,0;6.866,8.7425,0;3.866,8.3764,0;3.366,8.8764,0;8.866,7.7425,0;8.866,8.7425,0;1.366,8.8764,0;1.366,7.8764,0;5.866,7.7425,0;2.866,7.3764,0;2.5,4.3764,0;0,4.5104,0;4.799,2.6264,0;4.366,1.8764,0;11.616,8.6755,0;11.616,9.5415,0;10.116,10.4075,0;9.366,9.9745,0;-1.384,8.8094,0;-1.384,9.6755,0;.116,10.5415,0;.866,10.1085,0;5.433,9.4925,0;6.299,9.4925,0;4.616,6.9434,0;2.067,6.1264,0;1.25,3.5774,0;-2,3.1444,0;

Duplicates ChEBI177679_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177679_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177679_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177679_p0.sdf

Formula	C₂₆H₄₃N₁₁O₆
MW	605.7
InChIKey	YTMBNLHIDIKJIU-FIROVKLMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	43
Number_Rings	1
Number_Bonds	86
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	17
HB_Donor	10
HB_Acceptor	6
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-8.56
logP	1.8426
PSA	322.51
MR	157.332
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.17853
PM7_Total_Energy_ev	-7595.88249
PM7_Electronic_Energy_ev	-82551.65143
PM7_Dipole_Debye	8.97381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	0.127
PM7_COSMO_Area_square_ang	559.14
PM7_COSMO_Volue_cubic_ang	779.4
PM7_Electron_Affinity_ev	-0.127
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	9.148
PM7_Global_Hardness_ev	4.574
PM7_Global_Softness_ev	0.2186270222999563
PM7_Chemical_Potential_ev	-4.447
PM7_Electronigativity_ev	4.447
PM7_Back_Donation_Energy_ev	-1.1435
PM7_Electrophilicity_ev	2.161763117621338
OPENEYE_Name	(2~{S})-2-[[(2~{R})-5-amino-2-[[(2~{S})-2-[[(2~{R})-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N
Canonical_SMILES	NC(=O)CC[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](CCCN=C(N)N)N)CCCN=C(N)N
InChI	1/C26H43N11O6/c27-16(8-4-12-33-25(29)30)21(39)35-17(9-5-13-34-26(31)32)22(40)36-18(10-11-20(28)38)23(41)37-19(24(42)43)14-15-6-2-1-3-7-15/h1-3,6-7,16-19H,4-5,8-14,27H2,(H2,28,38)(H,35,39)(H,36,40)(H,37,41)(H,42,43)(H4,29,30,33)(H4,31,32,34)/f/h35-37,42H,28-32H2
InChI_3D	1S/C26H43N11O6/c27-16(8-4-12-33-25(29)30)21(39)35-17(9-5-13-34-26(31)32)22(40)36-18(10-11-20(28)38)23(41)37-19(24(42)43)14-15-6-2-1-3-7-15/h1-3,6-7,16-19H,4-5,8-14,27H2,(H2,28,38)(H,35,39)(H,36,40)(H,37,41)(H,42,43)(H4,29,30,33)(H4,31,32,34)/t16-,17+,18-,19+/m1/s1
AuxInfo	1/1/N:1,2,3,17,18,4,5,19,20,16,15,21,22,14,6,23,24,25,26,7,8,9,10,11,12,13,34,29,30,31,32,33,27,28,35,36,37,38,39,40,41,42,43/E:(2,3)(6,7)(29,30)(31,32)(42,43)/F:1,2,3,17,18,4,5,19,20,16,15,21,22,14,6,23,24,25,26,7,8,9,10,11,12,13,34,29,30,31,32,33,27,28,35,36,37,38,39,40,41,43,42/E:(2,3)(6,7)(29,30)(31,32)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;s7;s15;;;s17;s18;s17;s18;s8s19;s9s20;s10s16;s11s14;d12s21;d13s22;s7;s12;s12;s13;s13;s23;s8s24;s9s25;s10s26;d7;d8;d9;d10;d11;s11;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.5,2.8764,0;4.866,8.2425,0;3.366,6.3764,0;1.5,4.8764,0;-1,4.0104,0;10.366,9.1085,0;-.134,9.2425,0;0,3.0104,0;3.5,3.8764,0;3.5,4.8764,0;7.866,8.2425,0;2.366,8.3764,0;6.866,8.2425,0;3.366,8.3764,0;8.866,8.2425,0;1.366,8.3764,0;5.866,8.2425,0;3.366,7.3764,0;2.5,4.8764,0;0,4.0104,0;9.866,8.2425,0;.366,8.3764,0;4.366,2.3764,0;11.366,9.1085,0;9.866,9.9745,0;-1.134,9.2425,0;.366,10.1085,0;5.866,9.2425,0;4.366,7.3764,0;2.5,5.8764,0;1,4.0104,0;2.634,2.3764,0;4.366,9.1085,0;4.232,5.8764,0;1,5.7425,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;3,3.8764,0;4,3.8764,0;3.5,5.3764,0;4,4.8764,0;7.866,7.7425,0;7.866,8.7425,0;2.366,7.8764,0;2.366,8.8764,0;6.866,7.7425,0;6.866,8.7425,0;3.866,8.3764,0;3.366,8.8764,0;8.866,7.7425,0;8.866,8.7425,0;1.366,8.8764,0;1.366,7.8764,0;5.866,7.7425,0;2.866,7.3764,0;2.5,4.3764,0;0,4.5104,0;4.799,2.6264,0;4.366,1.8764,0;11.616,8.6755,0;11.616,9.5415,0;10.116,10.4075,0;9.366,9.9745,0;-1.384,8.8094,0;-1.384,9.6755,0;.116,10.5415,0;.866,10.1085,0;5.433,9.4925,0;6.299,9.4925,0;4.616,6.9434,0;2.067,6.1264,0;1.25,3.5774,0;-2,3.1444,0;
Duplicates	ChEBI177679_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177679_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177679_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177679_p0.sdf