CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186833_s0_p7 (2528699)

Formula C₂₆H₃₆N₇O₆

MW 542.61

InChIKey VSJWLOSBQHTHCK-DSSPBUSUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -3.89

logP 0.7994

PSA 236.54

MR 145.214

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.82232

PM7_Total_Energy_ev -6749.7095

PM7_Electronic_Energy_ev -69942.32679

PM7_Dipole_Debye 24.63196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.027

PM7_LUMO_Energy_ev -3.603

PM7_COSMO_Area_square_ang 490.47

PM7_COSMO_Volue_cubic_ang 651.91

PM7_Electron_Affinity_ev 3.603

PM7_Ionization_Energy_ev 11.027

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -7.315

PM7_Electronigativity_ev 7.315

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 7.207600350215517

OPENEYE_Name 2-[[(2~{S})-2-[[(2~{R})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenyl-propanoyl]amino]acetate

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)[O-])NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(Cc2ccc(cc2)O)[NH3+]

Canonical_SMILES NC(=[NH2])NCCC[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]

InChI 1/C26H35N7O6/c27-19(13-17-8-10-18(34)11-9-17)23(37)32-20(7-4-12-30-26(28)29)25(39)33-21(24(38)31-15-22(35)36)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-21,34H,4,7,12-15,27H2,(H,31,38)(H,32,37)(H,33,39)(H,35,36)(H4,28,29,30)/p+1/fC26H36N7O6/h27,30-33H,28-29H2/q+1

InChI_3D 1S/C26H36N7O6/c27-19(13-17-8-10-18(34)11-9-17)23(37)32-20(7-4-12-30-26(28)29)25(39)33-21(24(38)31-15-22(35)36)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-21,30,34H,4,7,12-15,27-29H2,(H,31,38)(H,32,37)(H,33,39)(H,35,36)/p+1/t19-,20+,21-/m0/s1

AuxInfo 1/1/N:1,2,3,21,4,5,22,6,7,8,9,23,19,18,20,10,11,12,25,26,24,16,14,13,15,17,29,27,28,33,30,32,31,38,37,39,35,34,36/E:(2,3)(5,6)(8,9)(10,11)(28,29)(35,36)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10;s11;s16;;s21;s21;s13s18;s14s19;s15s22;d17;s17;s25;s13s20;s15s24;s14s26;s17s23;d13;d14;d15;d16;s12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s31;s32;s33;s38;s27;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.0955,3.6458,0;-5.5981,4.5133,0;-4.5981,2.7753,0;-6.1007,3.6428,0;0,2.0104,0;-4.5981,4.5104,0;-5.6033,2.7693,0;0,5.0104,0;-2.7321,5.7425,0;-1.5,4.8764,0;2.5981,4.5104,0;.5,10.0726,0;0,3.0104,0;-4.0981,5.3764,0;1.732,5.0104,0;0,7.4745,0;-.5,6.6085,0;.5,8.3405,0;0,4.0104,0;-3.5981,6.2425,0;-1,5.7425,0;-.5,10.0726,0;1,10.9386,0;-3.0981,7.1085,0;.866,5.5104,0;-1,4.0104,0;-1.866,6.2425,0;1,9.2066,0;-.866,5.5104,0;-2.7321,4.7425,0;-2.5,4.8764,0;2.5981,3.5104,0;-6.1033,1.9033,0;3.4641,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5956,3.6465,0;-5.8475,4.9467,0;-4.3469,2.343,0;-6.6007,3.6442,0;.5,3.0104,0;-.5,3.0104,0;-4.5311,5.6264,0;-3.6651,5.1264,0;1.4821,4.5774,0;1.982,5.4434,0;-.433,7.7245,0;.433,7.2245,0;-.067,6.3585,0;-.933,6.8585,0;.067,8.5905,0;.933,8.0905,0;.5,4.0104,0;-4.0311,6.4925,0;-.567,5.4925,0;-.75,9.6396,0;.75,11.3716,0;1.5,10.9386,0;-3.5311,7.3585,0;-2.6651,6.8585,0;.866,6.0104,0;-1.25,3.5774,0;-1.866,6.7425,0;1.5,9.2066,0;-5.8533,1.4703,0;-.75,10.5056,0;-2.8481,7.5415,0;

Duplicates CHEMBL5186833_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186833_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186833_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186833_s0_p7.sdf

Formula	C₂₆H₃₆N₇O₆
MW	542.61
InChIKey	VSJWLOSBQHTHCK-DSSPBUSUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-3.89
logP	0.7994
PSA	236.54
MR	145.214
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.82232
PM7_Total_Energy_ev	-6749.7095
PM7_Electronic_Energy_ev	-69942.32679
PM7_Dipole_Debye	24.63196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.027
PM7_LUMO_Energy_ev	-3.603
PM7_COSMO_Area_square_ang	490.47
PM7_COSMO_Volue_cubic_ang	651.91
PM7_Electron_Affinity_ev	3.603
PM7_Ionization_Energy_ev	11.027
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-7.315
PM7_Electronigativity_ev	7.315
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	7.207600350215517
OPENEYE_Name	2-[[(2~{S})-2-[[(2~{R})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenyl-propanoyl]amino]acetate
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)[O-])NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(Cc2ccc(cc2)O)[NH3+]
Canonical_SMILES	NC(=[NH2])NCCC[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]
InChI	1/C26H35N7O6/c27-19(13-17-8-10-18(34)11-9-17)23(37)32-20(7-4-12-30-26(28)29)25(39)33-21(24(38)31-15-22(35)36)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-21,34H,4,7,12-15,27H2,(H,31,38)(H,32,37)(H,33,39)(H,35,36)(H4,28,29,30)/p+1/fC26H36N7O6/h27,30-33H,28-29H2/q+1
InChI_3D	1S/C26H36N7O6/c27-19(13-17-8-10-18(34)11-9-17)23(37)32-20(7-4-12-30-26(28)29)25(39)33-21(24(38)31-15-22(35)36)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-21,30,34H,4,7,12-15,27-29H2,(H,31,38)(H,32,37)(H,33,39)(H,35,36)/p+1/t19-,20+,21-/m0/s1
AuxInfo	1/1/N:1,2,3,21,4,5,22,6,7,8,9,23,19,18,20,10,11,12,25,26,24,16,14,13,15,17,29,27,28,33,30,32,31,38,37,39,35,34,36/E:(2,3)(5,6)(8,9)(10,11)(28,29)(35,36)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10;s11;s16;;s21;s21;s13s18;s14s19;s15s22;d17;s17;s25;s13s20;s15s24;s14s26;s17s23;d13;d14;d15;d16;s12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s31;s32;s33;s38;s27;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.0955,3.6458,0;-5.5981,4.5133,0;-4.5981,2.7753,0;-6.1007,3.6428,0;0,2.0104,0;-4.5981,4.5104,0;-5.6033,2.7693,0;0,5.0104,0;-2.7321,5.7425,0;-1.5,4.8764,0;2.5981,4.5104,0;.5,10.0726,0;0,3.0104,0;-4.0981,5.3764,0;1.732,5.0104,0;0,7.4745,0;-.5,6.6085,0;.5,8.3405,0;0,4.0104,0;-3.5981,6.2425,0;-1,5.7425,0;-.5,10.0726,0;1,10.9386,0;-3.0981,7.1085,0;.866,5.5104,0;-1,4.0104,0;-1.866,6.2425,0;1,9.2066,0;-.866,5.5104,0;-2.7321,4.7425,0;-2.5,4.8764,0;2.5981,3.5104,0;-6.1033,1.9033,0;3.4641,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5956,3.6465,0;-5.8475,4.9467,0;-4.3469,2.343,0;-6.6007,3.6442,0;.5,3.0104,0;-.5,3.0104,0;-4.5311,5.6264,0;-3.6651,5.1264,0;1.4821,4.5774,0;1.982,5.4434,0;-.433,7.7245,0;.433,7.2245,0;-.067,6.3585,0;-.933,6.8585,0;.067,8.5905,0;.933,8.0905,0;.5,4.0104,0;-4.0311,6.4925,0;-.567,5.4925,0;-.75,9.6396,0;.75,11.3716,0;1.5,10.9386,0;-3.5311,7.3585,0;-2.6651,6.8585,0;.866,6.0104,0;-1.25,3.5774,0;-1.866,6.7425,0;1.5,9.2066,0;-5.8533,1.4703,0;-.75,10.5056,0;-2.8481,7.5415,0;
Duplicates	CHEMBL5186833_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186833_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186833_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186833_s0_p7.sdf