CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193425_s0_p7 (2535923)

Formula C₂₀H₄₁N₉O₆

MW 503.6

InChIKey YPJXLOWWDRFDSJ-RVCDOPFTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 76

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 75

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 15

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -4.15

logP -1.2125

PSA 271.43

MR 128.358

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.74284

PM7_Total_Energy_ev -6447.11058

PM7_Electronic_Energy_ev -65311.41204

PM7_Dipole_Debye 20.06146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.914

PM7_LUMO_Energy_ev -5.307

PM7_COSMO_Area_square_ang 495.35

PM7_COSMO_Volue_cubic_ang 627.39

PM7_Electron_Affinity_ev 5.307

PM7_Ionization_Energy_ev 13.914

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -9.6105

PM7_Electronigativity_ev 9.6105

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 10.730999215754618

OPENEYE_Name [(5~{S})-5-[[2-[[(2~{S},3~{S})-2-acetamido-3-hydroxy-butanoyl]amino]acetyl]amino]-6-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-carbamoyl-butyl]amino]-6-oxo-hexyl]ammonium

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

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

InChI 1/C20H39N9O6/c1-11(30)16(27-12(2)31)19(35)26-10-15(32)28-14(6-3-4-8-21)18(34)29-13(17(22)33)7-5-9-25-20(23)24/h11,13-14,16,30H,3-10,21H2,1-2H3,(H2,22,33)(H,26,35)(H,27,31)(H,28,32)(H,29,34)(H4,23,24,25)/p+2/fC20H41N9O6/h21,25-29H,22-24H2/q+2

InChI_3D 1S/C20H40N9O6/c1-11(30)16(27-12(2)31)19(35)26-10-15(32)28-14(6-3-4-8-21)18(34)29-13(17(22)33)7-5-9-25-20(23)24/h11,13-14,16,25,30H,3-10,21,23-24H2,1-2H3,(H2,22,33)(H,26,35)(H,27,31)(H,28,32)(H,29,34)/p+1/t11-,13-,14-,16-/m0/s1

AuxInfo 1/1/N:8,7,10,11,12,13,14,15,16,9,20,1,17,19,2,18,3,5,4,6,24,22,21,23,29,25,26,27,28,35,30,31,32,34,33/E:(23,24)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;s2;;s10;;s10;s12;s11;s12;s3s14;s4;s5s13;s8s18;d6;s3;s6;s15;s4s9;s1s18;s2s19;s5s17;s6s16;d1;d2;d3;d4;d5;s20;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s35;s21;s24;/rC:;-.634,4.366,0;-.634,9.366,0;-1.5,1.866,0;.232,6.866,0;-5.134,9.232,0;-.5,-.866,0;-3.5,.866,0;-.634,3.366,0;2.232,5.866,0;3.232,5.866,0;-2.634,8.366,0;1.232,5.866,0;-1.634,8.366,0;4.232,5.866,0;-3.634,8.366,0;-.634,8.366,0;-1.5,.866,0;.232,5.866,0;-2.5,.866,0;-4.634,10.0981,0;.232,9.866,0;-6.134,9.232,0;5.232,5.866,0;-.634,2.366,0;-.5,.866,0;.2321,4.866,0;-.634,7.366,0;-4.634,8.366,0;1,0,0;-1.5,4.866,0;-1.5,9.866,0;-2.366,2.366,0;1.0981,7.366,0;-2.5,-.134,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.5,.366,0;-4,.866,0;-3.5,1.366,0;-.134,3.366,0;-1.134,3.366,0;2.232,6.366,0;2.232,5.366,0;3.232,5.366,0;3.232,6.366,0;-2.634,7.866,0;-2.634,8.866,0;1.232,6.366,0;1.232,5.366,0;-1.634,8.866,0;-1.634,7.866,0;4.232,5.366,0;4.232,6.366,0;-3.634,7.866,0;-3.634,8.866,0;-.134,8.366,0;-1.5,.366,0;-.268,5.866,0;-2.5,1.366,0;-4.134,10.0981,0;.6651,9.616,0;.232,10.366,0;-6.384,9.6651,0;-6.384,8.799,0;5.232,5.366,0;5.232,6.366,0;-.201,2.116,0;-.25,1.299,0;.6651,4.616,0;-1.067,7.116,0;-4.884,7.933,0;-2.933,-.384,0;-4.884,10.5311,0;5.732,5.866,0;

Duplicates CHEMBL5193425_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193425_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193425_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193425_s0_p7.sdf

Formula	C₂₀H₄₁N₉O₆
MW	503.6
InChIKey	YPJXLOWWDRFDSJ-RVCDOPFTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	76
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	75
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	15
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-4.15
logP	-1.2125
PSA	271.43
MR	128.358
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.74284
PM7_Total_Energy_ev	-6447.11058
PM7_Electronic_Energy_ev	-65311.41204
PM7_Dipole_Debye	20.06146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.914
PM7_LUMO_Energy_ev	-5.307
PM7_COSMO_Area_square_ang	495.35
PM7_COSMO_Volue_cubic_ang	627.39
PM7_Electron_Affinity_ev	5.307
PM7_Ionization_Energy_ev	13.914
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-9.6105
PM7_Electronigativity_ev	9.6105
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	10.730999215754618
OPENEYE_Name	[(5~{S})-5-[[2-[[(2~{S},3~{S})-2-acetamido-3-hydroxy-butanoyl]amino]acetyl]amino]-6-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-carbamoyl-butyl]amino]-6-oxo-hexyl]ammonium
SMILES	C(=O)(C)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCCC[NH3+])C(C)O
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)NC(=O)CNC(=O)[C@H]([C@@H](O)C)NC(=O)C
InChI	1/C20H39N9O6/c1-11(30)16(27-12(2)31)19(35)26-10-15(32)28-14(6-3-4-8-21)18(34)29-13(17(22)33)7-5-9-25-20(23)24/h11,13-14,16,30H,3-10,21H2,1-2H3,(H2,22,33)(H,26,35)(H,27,31)(H,28,32)(H,29,34)(H4,23,24,25)/p+2/fC20H41N9O6/h21,25-29H,22-24H2/q+2
InChI_3D	1S/C20H40N9O6/c1-11(30)16(27-12(2)31)19(35)26-10-15(32)28-14(6-3-4-8-21)18(34)29-13(17(22)33)7-5-9-25-20(23)24/h11,13-14,16,25,30H,3-10,21,23-24H2,1-2H3,(H2,22,33)(H,26,35)(H,27,31)(H,28,32)(H,29,34)/p+1/t11-,13-,14-,16-/m0/s1
AuxInfo	1/1/N:8,7,10,11,12,13,14,15,16,9,20,1,17,19,2,18,3,5,4,6,24,22,21,23,29,25,26,27,28,35,30,31,32,34,33/E:(23,24)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;s2;;s10;;s10;s12;s11;s12;s3s14;s4;s5s13;s8s18;d6;s3;s6;s15;s4s9;s1s18;s2s19;s5s17;s6s16;d1;d2;d3;d4;d5;s20;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s35;s21;s24;/rC:;-.634,4.366,0;-.634,9.366,0;-1.5,1.866,0;.232,6.866,0;-5.134,9.232,0;-.5,-.866,0;-3.5,.866,0;-.634,3.366,0;2.232,5.866,0;3.232,5.866,0;-2.634,8.366,0;1.232,5.866,0;-1.634,8.366,0;4.232,5.866,0;-3.634,8.366,0;-.634,8.366,0;-1.5,.866,0;.232,5.866,0;-2.5,.866,0;-4.634,10.0981,0;.232,9.866,0;-6.134,9.232,0;5.232,5.866,0;-.634,2.366,0;-.5,.866,0;.2321,4.866,0;-.634,7.366,0;-4.634,8.366,0;1,0,0;-1.5,4.866,0;-1.5,9.866,0;-2.366,2.366,0;1.0981,7.366,0;-2.5,-.134,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.5,.366,0;-4,.866,0;-3.5,1.366,0;-.134,3.366,0;-1.134,3.366,0;2.232,6.366,0;2.232,5.366,0;3.232,5.366,0;3.232,6.366,0;-2.634,7.866,0;-2.634,8.866,0;1.232,6.366,0;1.232,5.366,0;-1.634,8.866,0;-1.634,7.866,0;4.232,5.366,0;4.232,6.366,0;-3.634,7.866,0;-3.634,8.866,0;-.134,8.366,0;-1.5,.366,0;-.268,5.866,0;-2.5,1.366,0;-4.134,10.0981,0;.6651,9.616,0;.232,10.366,0;-6.384,9.6651,0;-6.384,8.799,0;5.232,5.366,0;5.232,6.366,0;-.201,2.116,0;-.25,1.299,0;.6651,4.616,0;-1.067,7.116,0;-4.884,7.933,0;-2.933,-.384,0;-4.884,10.5311,0;5.732,5.866,0;
Duplicates	CHEMBL5193425_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193425_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193425_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193425_s0_p7.sdf