CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177679_p7 (93940)

Formula C₂₆H₄₅N₁₁O₆

MW 607.71

InChIKey YTMBNLHIDIKJIU-XEYYXJJVNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 89

Number_Heavy_Atoms 43

Number_Rings 1

Number_Bonds 89

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 17

HB_Donor 10

HB_Acceptor 6

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -7.85

logP 0.8539

PSA 347.11

MR 160.515

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.97589

PM7_Total_Energy_ev -7608.61685

PM7_Electronic_Energy_ev -88639.12925

PM7_Dipole_Debye 38.51763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.323

PM7_LUMO_Energy_ev -5.809

PM7_COSMO_Area_square_ang 529.94

PM7_COSMO_Volue_cubic_ang 739.67

PM7_Electron_Affinity_ev 5.809

PM7_Ionization_Energy_ev 12.323

PM7_Energy_Gap_ev 6.514

PM7_Global_Hardness_ev 3.257

PM7_Global_Softness_ev 0.30703101013202333

PM7_Chemical_Potential_ev -9.066

PM7_Electronigativity_ev 9.066

PM7_Back_Donation_Energy_ev -0.81425

PM7_Electrophilicity_ev 12.617801043905434

OPENEYE_Name (2~{S})-2-[[(2~{R})-5-amino-2-[[(2~{S})-2-[[(2~{R})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]amino]-5-(diaminomethyleneammonio)pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)[O-])NC(=O)C(CCC(=O)N)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCC[NH+]=C(N)N)[NH3+]

Canonical_SMILES NC(=O)CC[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](CCC[NH]=C(N)N)[NH3+])CCC[NH]=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)/p+2/fC26H45N11O6/h27,33-37H,28-32H2/q+2

InChI_3D 1S/C26H45N11O6/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/h1-3,6-7,16-19,33-34H,4-5,8-14,27,29-32H2,(H2,28,38)(H,35,39)(H,36,40)(H,37,41)(H,42,43)/p+1/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:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNN+NNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.5,8.3405,0;5.3301,6.2425,0;2.732,5.7425,0;1.5,4.8764,0;-1,4.0104,0;4.6962,11.0726,0;6.5981,2.7783,0;0,3.0104,0;0,7.4745,0;.5,6.6085,0;5.1962,8.4745,0;4.5981,4.5104,0;5.6962,7.6085,0;4.0981,5.3764,0;4.6962,9.3405,0;5.0981,3.6444,0;6.1962,6.7425,0;3.5981,6.2425,0;1,5.7425,0;0,4.0104,0;4.1962,10.2066,0;5.5981,2.7783,0;0,9.2066,0;4.1962,11.9386,0;5.6962,11.0726,0;7.0981,3.6444,0;7.0981,1.9123,0;6.6962,5.8764,0;4.4641,6.7425,0;1.866,6.2425,0;1,4.0104,0;-1.5,8.3405,0;5.3301,5.2425,0;2.732,4.7425,0;2.5,4.8764,0;-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;-.433,7.2245,0;.433,7.7245,0;.067,6.3585,0;.933,6.8585,0;4.7631,8.2245,0;5.6292,8.7245,0;4.1651,4.2604,0;5.0311,4.7604,0;6.1292,7.8585,0;5.2631,7.3585,0;4.5311,5.6264,0;3.6651,5.1264,0;4.2631,9.0905,0;5.1292,9.5905,0;4.6651,3.3944,0;5.5311,3.8944,0;6.6292,6.9925,0;3.3481,6.6755,0;.567,5.4925,0;0,4.5104,0;.5,9.2066,0;-.25,9.6396,0;3.6962,11.9386,0;4.4462,12.3716,0;5.9462,11.5056,0;5.9462,10.6396,0;6.8481,4.0774,0;7.5981,3.6444,0;7.5981,1.9123,0;6.8481,1.4793,0;7.1292,6.1264,0;6.2631,5.6264,0;4.4641,7.2425,0;1.866,6.7425,0;1.25,3.5774,0;3.6962,10.2066,0;5.3481,2.3453,0;6.9462,5.4434,0;

Duplicates ChEBI177679_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177679_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177679_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177679_p7.sdf

Formula	C₂₆H₄₅N₁₁O₆
MW	607.71
InChIKey	YTMBNLHIDIKJIU-XEYYXJJVNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	89
Number_Heavy_Atoms	43
Number_Rings	1
Number_Bonds	89
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	17
HB_Donor	10
HB_Acceptor	6
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-7.85
logP	0.8539
PSA	347.11
MR	160.515
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.97589
PM7_Total_Energy_ev	-7608.61685
PM7_Electronic_Energy_ev	-88639.12925
PM7_Dipole_Debye	38.51763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.323
PM7_LUMO_Energy_ev	-5.809
PM7_COSMO_Area_square_ang	529.94
PM7_COSMO_Volue_cubic_ang	739.67
PM7_Electron_Affinity_ev	5.809
PM7_Ionization_Energy_ev	12.323
PM7_Energy_Gap_ev	6.514
PM7_Global_Hardness_ev	3.257
PM7_Global_Softness_ev	0.30703101013202333
PM7_Chemical_Potential_ev	-9.066
PM7_Electronigativity_ev	9.066
PM7_Back_Donation_Energy_ev	-0.81425
PM7_Electrophilicity_ev	12.617801043905434
OPENEYE_Name	(2~{S})-2-[[(2~{R})-5-amino-2-[[(2~{S})-2-[[(2~{R})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]amino]-5-(diaminomethyleneammonio)pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])NC(=O)C(CCC(=O)N)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCC[NH+]=C(N)N)[NH3+]
Canonical_SMILES	NC(=O)CC[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](CCC[NH]=C(N)N)[NH3+])CCC[NH]=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)/p+2/fC26H45N11O6/h27,33-37H,28-32H2/q+2
InChI_3D	1S/C26H45N11O6/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/h1-3,6-7,16-19,33-34H,4-5,8-14,27,29-32H2,(H2,28,38)(H,35,39)(H,36,40)(H,37,41)(H,42,43)/p+1/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:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNN+NNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.5,8.3405,0;5.3301,6.2425,0;2.732,5.7425,0;1.5,4.8764,0;-1,4.0104,0;4.6962,11.0726,0;6.5981,2.7783,0;0,3.0104,0;0,7.4745,0;.5,6.6085,0;5.1962,8.4745,0;4.5981,4.5104,0;5.6962,7.6085,0;4.0981,5.3764,0;4.6962,9.3405,0;5.0981,3.6444,0;6.1962,6.7425,0;3.5981,6.2425,0;1,5.7425,0;0,4.0104,0;4.1962,10.2066,0;5.5981,2.7783,0;0,9.2066,0;4.1962,11.9386,0;5.6962,11.0726,0;7.0981,3.6444,0;7.0981,1.9123,0;6.6962,5.8764,0;4.4641,6.7425,0;1.866,6.2425,0;1,4.0104,0;-1.5,8.3405,0;5.3301,5.2425,0;2.732,4.7425,0;2.5,4.8764,0;-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;-.433,7.2245,0;.433,7.7245,0;.067,6.3585,0;.933,6.8585,0;4.7631,8.2245,0;5.6292,8.7245,0;4.1651,4.2604,0;5.0311,4.7604,0;6.1292,7.8585,0;5.2631,7.3585,0;4.5311,5.6264,0;3.6651,5.1264,0;4.2631,9.0905,0;5.1292,9.5905,0;4.6651,3.3944,0;5.5311,3.8944,0;6.6292,6.9925,0;3.3481,6.6755,0;.567,5.4925,0;0,4.5104,0;.5,9.2066,0;-.25,9.6396,0;3.6962,11.9386,0;4.4462,12.3716,0;5.9462,11.5056,0;5.9462,10.6396,0;6.8481,4.0774,0;7.5981,3.6444,0;7.5981,1.9123,0;6.8481,1.4793,0;7.1292,6.1264,0;6.2631,5.6264,0;4.4641,7.2425,0;1.866,6.7425,0;1.25,3.5774,0;3.6962,10.2066,0;5.3481,2.3453,0;6.9462,5.4434,0;
Duplicates	ChEBI177679_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177679_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177679_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177679_p7.sdf