CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186677_s0_p7 (2528547)

Formula C₃₁H₅₀N₉O₅

MW 628.79

InChIKey GXZHZFYQTCYASG-BCYMXHOYNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 95

Number_Heavy_Atoms 45

Number_Rings 2

Number_Bonds 96

Rotat_Bonds 25

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 14

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.09

logP 0.9858

PSA 258.97

MR 174.011

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 330.90229

PM7_Total_Energy_ev -7613.89363

PM7_Electronic_Energy_ev -81908.13495

PM7_Dipole_Debye 10.22271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.203

PM7_LUMO_Energy_ev -6.306

PM7_COSMO_Area_square_ang 660.2

PM7_COSMO_Volue_cubic_ang 809.03

PM7_Electron_Affinity_ev 6.306

PM7_Ionization_Energy_ev 14.203

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -10.2545

PM7_Electronigativity_ev 10.2545

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 13.315787039382045

OPENEYE_Name [amino-[[(4~{S})-5-amino-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-3-[4-(2-azaniumylethoxy)phenyl]-2-[(2-phenylacetyl)amino]propanoyl]amino]hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

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

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)NC(=O)[C@H](Cc1ccc(cc1)OCC[NH3+])NC(=O)Cc1ccccc1

InChI 1/C31H47N9O5/c32-15-5-4-9-25(29(43)39-24(28(34)42)10-6-17-37-31(35)36)40-30(44)26(38-27(41)20-21-7-2-1-3-8-21)19-22-11-13-23(14-12-22)45-18-16-33/h1-3,7-8,11-14,24-26H,4-6,9-10,15-20,32-33H2,(H2,34,42)(H,38,41)(H,39,43)(H,40,44)(H4,35,36,37)/p+3/fC31H50N9O5/h32-33,37-40H,34-36H2/q+3

InChI_3D 1S/C31H48N9O5/c32-15-5-4-9-25(29(43)39-24(28(34)42)10-6-17-37-31(35)36)40-30(44)26(38-27(41)20-21-7-2-1-3-8-21)19-22-11-13-23(14-12-22)45-18-16-33/h1-3,7-8,11-14,24-26,37H,4-6,9-10,15-20,32-33,35-36H2,(H2,34,42)(H,38,41)(H,39,43)(H,40,44)/p+2/t24-,25-,26-/m0/s1

AuxInfo 1/1/N:1,2,3,20,21,22,4,5,23,24,6,7,8,9,25,27,26,28,19,18,10,11,12,29,31,30,13,14,16,15,17,35,36,33,32,34,40,37,38,39,41,42,44,43,45/E:(2,3)(7,8)(11,12)(13,14)(35,36)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10s13;s11;;s20;;s20;s22;s21;s22;;s27;s14s24;s15s19;s16s23;d17;s14;s17;s25;s27;s13s30;s16s29;s15s31;s17s26;d13;d14;d15;d16;s12s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s32;s35;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3815,6.3779,0;-2.3815,4.6429,0;-3.3867,6.3779,0;-3.3867,4.6429,0;0,2.0104,0;-1.884,5.5104,0;-3.8944,5.5104,0;0,4.0104,0;5.232,8.8764,0;1.866,5.5104,0;3.366,7.3764,0;1.732,11.7425,0;0,3.0104,0;-.134,5.5104,0;5.366,6.3764,0;6.366,6.3764,0;3.232,9.8764,0;4.366,6.3764,0;3.232,8.8764,0;7.366,6.3764,0;3.232,10.8764,0;-5.8944,7.2424,0;-5.3944,6.3764,0;4.232,8.8764,0;.866,5.5104,0;3.366,6.3764,0;2.232,12.6085,0;5.732,9.7425,0;.732,11.7425,0;8.366,6.3764,0;-6.3944,8.1085,0;.866,4.5104,0;4.232,7.8764,0;2.366,6.3764,0;2.232,10.8764,0;-.866,4.5104,0;5.732,8.0104,0;2.366,4.6444,0;2.5,7.8764,0;-4.8944,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1308,6.8105,0;-2.1308,4.2102,0;-3.6354,6.8116,0;-3.6354,4.2091,0;.5,3.0104,0;-.5,3.0104,0;-.134,6.0104,0;-.134,5.0104,0;5.366,6.8764,0;5.366,5.8764,0;6.366,5.8764,0;6.366,6.8764,0;3.732,9.8764,0;2.732,9.8764,0;4.366,6.8764,0;4.366,5.8764,0;3.232,8.3764,0;2.732,8.8764,0;7.366,5.8764,0;7.366,6.8764,0;3.232,11.3764,0;3.732,10.8764,0;-5.4614,7.4924,0;-6.3274,6.9924,0;-5.8274,6.1264,0;-4.9614,6.6264,0;4.232,9.3764,0;.866,6.0104,0;3.366,5.8764,0;2.732,12.6085,0;6.232,9.7425,0;5.482,10.1755,0;.482,11.3094,0;.482,12.1755,0;8.366,5.8764,0;8.366,6.8764,0;-5.9614,8.3585,0;-6.8274,7.8585,0;1.299,4.2604,0;4.6651,7.6264,0;2.116,6.8094,0;1.982,10.4434,0;1.982,13.0415,0;8.866,6.3764,0;-6.6444,8.5415,0;

Duplicates CHEMBL5186677_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186677_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186677_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186677_s0_p7.sdf

Formula	C₃₁H₅₀N₉O₅
MW	628.79
InChIKey	GXZHZFYQTCYASG-BCYMXHOYNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	95
Number_Heavy_Atoms	45
Number_Rings	2
Number_Bonds	96
Rotat_Bonds	25
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	14
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.09
logP	0.9858
PSA	258.97
MR	174.011
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	330.90229
PM7_Total_Energy_ev	-7613.89363
PM7_Electronic_Energy_ev	-81908.13495
PM7_Dipole_Debye	10.22271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.203
PM7_LUMO_Energy_ev	-6.306
PM7_COSMO_Area_square_ang	660.2
PM7_COSMO_Volue_cubic_ang	809.03
PM7_Electron_Affinity_ev	6.306
PM7_Ionization_Energy_ev	14.203
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-10.2545
PM7_Electronigativity_ev	10.2545
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	13.315787039382045
OPENEYE_Name	[amino-[[(4~{S})-5-amino-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-3-[4-(2-azaniumylethoxy)phenyl]-2-[(2-phenylacetyl)amino]propanoyl]amino]hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCCC[NH3+])Cc2ccc(cc2)OCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)NC(=O)[C@H](Cc1ccc(cc1)OCC[NH3+])NC(=O)Cc1ccccc1
InChI	1/C31H47N9O5/c32-15-5-4-9-25(29(43)39-24(28(34)42)10-6-17-37-31(35)36)40-30(44)26(38-27(41)20-21-7-2-1-3-8-21)19-22-11-13-23(14-12-22)45-18-16-33/h1-3,7-8,11-14,24-26H,4-6,9-10,15-20,32-33H2,(H2,34,42)(H,38,41)(H,39,43)(H,40,44)(H4,35,36,37)/p+3/fC31H50N9O5/h32-33,37-40H,34-36H2/q+3
InChI_3D	1S/C31H48N9O5/c32-15-5-4-9-25(29(43)39-24(28(34)42)10-6-17-37-31(35)36)40-30(44)26(38-27(41)20-21-7-2-1-3-8-21)19-22-11-13-23(14-12-22)45-18-16-33/h1-3,7-8,11-14,24-26,37H,4-6,9-10,15-20,32-33,35-36H2,(H2,34,42)(H,38,41)(H,39,43)(H,40,44)/p+2/t24-,25-,26-/m0/s1
AuxInfo	1/1/N:1,2,3,20,21,22,4,5,23,24,6,7,8,9,25,27,26,28,19,18,10,11,12,29,31,30,13,14,16,15,17,35,36,33,32,34,40,37,38,39,41,42,44,43,45/E:(2,3)(7,8)(11,12)(13,14)(35,36)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10s13;s11;;s20;;s20;s22;s21;s22;;s27;s14s24;s15s19;s16s23;d17;s14;s17;s25;s27;s13s30;s16s29;s15s31;s17s26;d13;d14;d15;d16;s12s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s32;s35;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3815,6.3779,0;-2.3815,4.6429,0;-3.3867,6.3779,0;-3.3867,4.6429,0;0,2.0104,0;-1.884,5.5104,0;-3.8944,5.5104,0;0,4.0104,0;5.232,8.8764,0;1.866,5.5104,0;3.366,7.3764,0;1.732,11.7425,0;0,3.0104,0;-.134,5.5104,0;5.366,6.3764,0;6.366,6.3764,0;3.232,9.8764,0;4.366,6.3764,0;3.232,8.8764,0;7.366,6.3764,0;3.232,10.8764,0;-5.8944,7.2424,0;-5.3944,6.3764,0;4.232,8.8764,0;.866,5.5104,0;3.366,6.3764,0;2.232,12.6085,0;5.732,9.7425,0;.732,11.7425,0;8.366,6.3764,0;-6.3944,8.1085,0;.866,4.5104,0;4.232,7.8764,0;2.366,6.3764,0;2.232,10.8764,0;-.866,4.5104,0;5.732,8.0104,0;2.366,4.6444,0;2.5,7.8764,0;-4.8944,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1308,6.8105,0;-2.1308,4.2102,0;-3.6354,6.8116,0;-3.6354,4.2091,0;.5,3.0104,0;-.5,3.0104,0;-.134,6.0104,0;-.134,5.0104,0;5.366,6.8764,0;5.366,5.8764,0;6.366,5.8764,0;6.366,6.8764,0;3.732,9.8764,0;2.732,9.8764,0;4.366,6.8764,0;4.366,5.8764,0;3.232,8.3764,0;2.732,8.8764,0;7.366,5.8764,0;7.366,6.8764,0;3.232,11.3764,0;3.732,10.8764,0;-5.4614,7.4924,0;-6.3274,6.9924,0;-5.8274,6.1264,0;-4.9614,6.6264,0;4.232,9.3764,0;.866,6.0104,0;3.366,5.8764,0;2.732,12.6085,0;6.232,9.7425,0;5.482,10.1755,0;.482,11.3094,0;.482,12.1755,0;8.366,5.8764,0;8.366,6.8764,0;-5.9614,8.3585,0;-6.8274,7.8585,0;1.299,4.2604,0;4.6651,7.6264,0;2.116,6.8094,0;1.982,10.4434,0;1.982,13.0415,0;8.866,6.3764,0;-6.6444,8.5415,0;
Duplicates	CHEMBL5186677_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186677_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186677_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186677_s0_p7.sdf