CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189717_s0_p7 (2531829)

Formula C₂₅H₄₇N₁₀O₄

MW 551.71

InChIKey XQEPYGNMONXPQL-VVGQIBPMNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 86

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 86

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 14

HB_Donor 8

HB_Acceptor 5

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -2.42

logP -0.0704

PSA 262.63

MR 150.441

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 340.35524

PM7_Total_Energy_ev -6727.96135

PM7_Electronic_Energy_ev -69651.31988

PM7_Dipole_Debye 29.56254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.024

PM7_LUMO_Energy_ev -6.606

PM7_COSMO_Area_square_ang 581.35

PM7_COSMO_Volue_cubic_ang 712.25

PM7_Electron_Affinity_ev 6.606

PM7_Ionization_Energy_ev 15.024

PM7_Energy_Gap_ev 8.418

PM7_Global_Hardness_ev 4.209

PM7_Global_Softness_ev 0.23758612497030174

PM7_Chemical_Potential_ev -10.815

PM7_Electronigativity_ev 10.815

PM7_Back_Donation_Energy_ev -1.05225

PM7_Electrophilicity_ev 13.894538488952245

OPENEYE_Name [amino-[[(4~{S})-5-amino-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[[2-(4-pyridyl)acetyl]amino]hexanoyl]amino]hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1cnccc1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)Cc1ccncc1)CCCC[NH3+]

InChI 1/C25H44N10O4/c26-11-3-1-6-19(33-21(36)16-17-9-14-31-15-10-17)23(38)35-20(7-2-4-12-27)24(39)34-18(22(28)37)8-5-13-32-25(29)30/h9-10,14-15,18-20H,1-8,11-13,16,26-27H2,(H2,28,37)(H,33,36)(H,34,39)(H,35,38)(H4,29,30,32)/p+3/fC25H47N10O4/h26-27,32-35H,28-30H2/q+3

InChI_3D 1S/C25H45N10O4/c26-11-3-1-6-19(33-21(36)16-17-9-14-31-15-10-17)23(38)35-20(7-2-4-12-27)24(39)34-18(22(28)37)8-5-13-32-25(29)30/h9-10,14-15,18-20,32H,1-8,11-13,16,26-27,29-30H2,(H2,28,37)(H,33,36)(H,34,39)(H,35,38)/p+2/t18-,19-,20-/m0/s1

AuxInfo 1/1/N:13,12,15,14,16,18,17,19,1,2,21,20,22,3,4,11,5,23,25,24,6,7,9,8,10,31,30,28,27,29,26,35,32,33,34,36,37,39,38/E:(9,10)(14,15)(29,30)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+N+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;;;s5s6;;;s12;s13;;s12;s13;s16;s14;s15;s16;s7s19;s8s17;s9s18;s3d4;d10;s7;s10;s20;s21;s6s25;s8s23;s9s24;s10s22;d6;d7;d8;d9;s1;s2;s3;s4;s11;s11;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s27;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;-1.866,-8.5,0;0,-7,0;-.866,-4.5,0;0,-13,0;0,-1,0;2,-6,0;-2.866,-3.5,0;3,-6,0;-3.866,-3.5,0;-.866,-10.5,0;1,-6,0;-1.866,-3.5,0;-.866,-9.5,0;4,-6,0;-4.866,-3.5,0;-.866,-11.5,0;-.866,-8.5,0;0,-6,0;-.866,-3.5,0;0,2.0104,0;.866,-12.5,0;-2.366,-9.366,0;0,-14,0;5,-6,0;-5.866,-3.5,0;-.866,-2.5,0;-.866,-7.5,0;0,-5,0;-.866,-12.5,0;.866,-2.5,0;-2.366,-7.634,0;.866,-7.5,0;-1.7321,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;2,-5.5,0;2,-6.5,0;-2.866,-3,0;-2.866,-4,0;3,-5.5,0;3,-6.5,0;-3.866,-4,0;-3.866,-3,0;-.366,-10.5,0;-1.366,-10.5,0;1,-5.5,0;1,-6.5,0;-1.866,-3,0;-1.866,-4,0;-.366,-9.5,0;-1.366,-9.5,0;4,-5.5,0;4,-6.5,0;-4.866,-4,0;-4.866,-3,0;-.366,-11.5,0;-1.366,-11.5,0;-.366,-8.5,0;-.5,-6,0;-.366,-3.5,0;.866,-12,0;-2.116,-9.799,0;-2.866,-9.366,0;.433,-14.25,0;-.433,-14.25,0;5,-6.5,0;5,-5.5,0;-5.866,-4,0;-5.866,-3,0;-1.299,-2.25,0;-1.299,-7.25,0;.433,-4.75,0;-1.299,-12.75,0;1.299,-12.75,0;5.5,-6,0;-6.366,-3.5,0;

Duplicates CHEMBL5189717_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189717_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189717_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189717_s0_p7.sdf

Formula	C₂₅H₄₇N₁₀O₄
MW	551.71
InChIKey	XQEPYGNMONXPQL-VVGQIBPMNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	86
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	86
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	14
HB_Donor	8
HB_Acceptor	5
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-2.42
logP	-0.0704
PSA	262.63
MR	150.441
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	340.35524
PM7_Total_Energy_ev	-6727.96135
PM7_Electronic_Energy_ev	-69651.31988
PM7_Dipole_Debye	29.56254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.024
PM7_LUMO_Energy_ev	-6.606
PM7_COSMO_Area_square_ang	581.35
PM7_COSMO_Volue_cubic_ang	712.25
PM7_Electron_Affinity_ev	6.606
PM7_Ionization_Energy_ev	15.024
PM7_Energy_Gap_ev	8.418
PM7_Global_Hardness_ev	4.209
PM7_Global_Softness_ev	0.23758612497030174
PM7_Chemical_Potential_ev	-10.815
PM7_Electronigativity_ev	10.815
PM7_Back_Donation_Energy_ev	-1.05225
PM7_Electrophilicity_ev	13.894538488952245
OPENEYE_Name	[amino-[[(4~{S})-5-amino-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[[2-(4-pyridyl)acetyl]amino]hexanoyl]amino]hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1cnccc1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)Cc1ccncc1)CCCC[NH3+]
InChI	1/C25H44N10O4/c26-11-3-1-6-19(33-21(36)16-17-9-14-31-15-10-17)23(38)35-20(7-2-4-12-27)24(39)34-18(22(28)37)8-5-13-32-25(29)30/h9-10,14-15,18-20H,1-8,11-13,16,26-27H2,(H2,28,37)(H,33,36)(H,34,39)(H,35,38)(H4,29,30,32)/p+3/fC25H47N10O4/h26-27,32-35H,28-30H2/q+3
InChI_3D	1S/C25H45N10O4/c26-11-3-1-6-19(33-21(36)16-17-9-14-31-15-10-17)23(38)35-20(7-2-4-12-27)24(39)34-18(22(28)37)8-5-13-32-25(29)30/h9-10,14-15,18-20,32H,1-8,11-13,16,26-27,29-30H2,(H2,28,37)(H,33,36)(H,34,39)(H,35,38)/p+2/t18-,19-,20-/m0/s1
AuxInfo	1/1/N:13,12,15,14,16,18,17,19,1,2,21,20,22,3,4,11,5,23,25,24,6,7,9,8,10,31,30,28,27,29,26,35,32,33,34,36,37,39,38/E:(9,10)(14,15)(29,30)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+N+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;;;s5s6;;;s12;s13;;s12;s13;s16;s14;s15;s16;s7s19;s8s17;s9s18;s3d4;d10;s7;s10;s20;s21;s6s25;s8s23;s9s24;s10s22;d6;d7;d8;d9;s1;s2;s3;s4;s11;s11;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s27;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;-1.866,-8.5,0;0,-7,0;-.866,-4.5,0;0,-13,0;0,-1,0;2,-6,0;-2.866,-3.5,0;3,-6,0;-3.866,-3.5,0;-.866,-10.5,0;1,-6,0;-1.866,-3.5,0;-.866,-9.5,0;4,-6,0;-4.866,-3.5,0;-.866,-11.5,0;-.866,-8.5,0;0,-6,0;-.866,-3.5,0;0,2.0104,0;.866,-12.5,0;-2.366,-9.366,0;0,-14,0;5,-6,0;-5.866,-3.5,0;-.866,-2.5,0;-.866,-7.5,0;0,-5,0;-.866,-12.5,0;.866,-2.5,0;-2.366,-7.634,0;.866,-7.5,0;-1.7321,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;2,-5.5,0;2,-6.5,0;-2.866,-3,0;-2.866,-4,0;3,-5.5,0;3,-6.5,0;-3.866,-4,0;-3.866,-3,0;-.366,-10.5,0;-1.366,-10.5,0;1,-5.5,0;1,-6.5,0;-1.866,-3,0;-1.866,-4,0;-.366,-9.5,0;-1.366,-9.5,0;4,-5.5,0;4,-6.5,0;-4.866,-4,0;-4.866,-3,0;-.366,-11.5,0;-1.366,-11.5,0;-.366,-8.5,0;-.5,-6,0;-.366,-3.5,0;.866,-12,0;-2.116,-9.799,0;-2.866,-9.366,0;.433,-14.25,0;-.433,-14.25,0;5,-6.5,0;5,-5.5,0;-5.866,-4,0;-5.866,-3,0;-1.299,-2.25,0;-1.299,-7.25,0;.433,-4.75,0;-1.299,-12.75,0;1.299,-12.75,0;5.5,-6,0;-6.366,-3.5,0;
Duplicates	CHEMBL5189717_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189717_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189717_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189717_s0_p7.sdf