CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111833_s0_p7 (12925)

Formula C₂₀H₃₁N₅O₁₁

MW 517.49

InChIKey RNZKYQHTFUFVSS-PIJBOURJNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 25

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 16

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -5.22

logP -2.6639

PSA 276.17

MR 120.703

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -570.06426

PM7_Total_Energy_ev -7060.52174

PM7_Electronic_Energy_ev -62295.21973

PM7_Dipole_Debye 25.47141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.128

PM7_LUMO_Energy_ev 3.914

PM7_COSMO_Area_square_ang 500.2

PM7_COSMO_Volue_cubic_ang 597.91

PM7_Electron_Affinity_ev -3.914

PM7_Ionization_Energy_ev 4.128

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -0.107

PM7_Electronigativity_ev 0.107

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 0.0014236508331260881

OPENEYE_Name (2~{S},6~{R})-2-azaniumyl-6-[[(4~{R})-4-carboxylato-4-[[(2~{S})-2-[[(2~{S})-2-hydroxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-7-(carboxylatomethylamino)-7-oxo-heptanoate

SMILES C(=O)(CCC(C(=O)[O-])NC(=O)C(C)NC(=O)C(C)O)NC(C(=O)NCC(=O)[O-])CCCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(N[C@@H](C(=O)NCC(=O)O)CCC[C@@H](C(=O)O)[NH3+])CC[C@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](O)C)C

InChI 1/C20H33N5O11/c1-9(23-17(31)10(2)26)16(30)25-13(20(35)36)6-7-14(27)24-12(18(32)22-8-15(28)29)5-3-4-11(21)19(33)34/h9-13,26H,3-8,21H2,1-2H3,(H,22,32)(H,23,31)(H,24,27)(H,25,30)(H,28,29)(H,33,34)(H,35,36)/p-2/fC20H31N5O11/h21-25H/q-2

InChI_3D 1S/C20H33N5O11/c1-9(23-17(31)10(2)26)16(30)25-13(20(35)36)6-7-14(27)24-12(18(32)22-8-15(28)29)5-3-4-11(21)19(33)34/h9-13,26H,3-8,21H2,1-2H3,(H,22,32)(H,23,31)(H,24,27)(H,25,30)(H,28,29)(H,33,34)(H,35,36)/p+1/t9-,10-,11-,12+,13+/m0/s1

AuxInfo 1/1/N:8,9,13,15,14,12,10,11,17,18,20,16,19,1,5,3,4,2,7,6,21,22,24,23,25,36,26,30,33,28,29,27,32,35,31,34/E:(28,29)(33,34)(35,36)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOOO-O-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s5;s10;;s13;s13;s2s14;s3s8;s4s9;s6s12;s7s15;s20;s2s11;s1s16;s4s17;s3s19;d1;d2;d3;d4;d5;d6;d7;s5;s6;s7;s18;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s24;s25;s36;s21;/rC:;-.866,2.2321,0;-3.2321,-2.5981,0;-4.7321,-4.4641,0;-2.5981,4.2321,0;-.634,-3.0981,0;3.5981,1.9641,0;-3.2321,-4.5981,0;-6.7321,-4.4641,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;1.7321,.7321,0;.866,1.2321,0;2.2321,1.5981,0;0,1.7321,0;-3.2321,-3.5981,0;-5.7321,-4.4641,0;-1.5,-2.5981,0;2.7321,2.4641,0;3.2321,3.3301,0;-.866,3.2321,0;-.5,.866,0;-4.2321,-3.5981,0;-2.366,-2.0981,0;1,0,0;-1.7321,1.7321,0;-4.0981,-2.0981,0;-4.2321,-5.3301,0;-3.4641,3.7321,0;-.634,-4.0981,0;3.5981,.9641,0;-2.5981,5.2321,0;.2321,-2.5981,0;4.4641,2.4641,0;-5.7321,-5.4641,0;-3.7321,-4.5981,0;-2.7321,-4.5981,0;-3.2321,-5.0981,0;-6.7321,-4.9641,0;-6.7321,-3.9641,0;-7.2321,-4.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.4821,.299,0;2.1651,.4821,0;1.116,1.6651,0;.616,.799,0;2.6651,1.3481,0;1.799,1.8481,0;.25,2.1651,0;-2.7321,-3.5981,0;-5.7321,-3.9641,0;-1.75,-3.0311,0;2.299,2.7141,0;3.6651,3.0801,0;2.799,3.5801,0;-.433,3.4821,0;-1,.866,0;-4.4821,-3.1651,0;-2.366,-1.5981,0;-5.299,-5.7141,0;3.4821,3.7631,0;

Duplicates CHEMBL111833_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111833_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111833_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111833_s0_p7.sdf

Formula	C₂₀H₃₁N₅O₁₁
MW	517.49
InChIKey	RNZKYQHTFUFVSS-PIJBOURJNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	25
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	16
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-5.22
logP	-2.6639
PSA	276.17
MR	120.703
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-570.06426
PM7_Total_Energy_ev	-7060.52174
PM7_Electronic_Energy_ev	-62295.21973
PM7_Dipole_Debye	25.47141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.128
PM7_LUMO_Energy_ev	3.914
PM7_COSMO_Area_square_ang	500.2
PM7_COSMO_Volue_cubic_ang	597.91
PM7_Electron_Affinity_ev	-3.914
PM7_Ionization_Energy_ev	4.128
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-0.107
PM7_Electronigativity_ev	0.107
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	0.0014236508331260881
OPENEYE_Name	(2~{S},6~{R})-2-azaniumyl-6-[[(4~{R})-4-carboxylato-4-[[(2~{S})-2-[[(2~{S})-2-hydroxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-7-(carboxylatomethylamino)-7-oxo-heptanoate
SMILES	C(=O)(CCC(C(=O)[O-])NC(=O)C(C)NC(=O)C(C)O)NC(C(=O)NCC(=O)[O-])CCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CCC[C@@H](C(=O)O)[NH3+])CC[C@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](O)C)C
InChI	1/C20H33N5O11/c1-9(23-17(31)10(2)26)16(30)25-13(20(35)36)6-7-14(27)24-12(18(32)22-8-15(28)29)5-3-4-11(21)19(33)34/h9-13,26H,3-8,21H2,1-2H3,(H,22,32)(H,23,31)(H,24,27)(H,25,30)(H,28,29)(H,33,34)(H,35,36)/p-2/fC20H31N5O11/h21-25H/q-2
InChI_3D	1S/C20H33N5O11/c1-9(23-17(31)10(2)26)16(30)25-13(20(35)36)6-7-14(27)24-12(18(32)22-8-15(28)29)5-3-4-11(21)19(33)34/h9-13,26H,3-8,21H2,1-2H3,(H,22,32)(H,23,31)(H,24,27)(H,25,30)(H,28,29)(H,33,34)(H,35,36)/p+1/t9-,10-,11-,12+,13+/m0/s1
AuxInfo	1/1/N:8,9,13,15,14,12,10,11,17,18,20,16,19,1,5,3,4,2,7,6,21,22,24,23,25,36,26,30,33,28,29,27,32,35,31,34/E:(28,29)(33,34)(35,36)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOOO-O-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s5;s10;;s13;s13;s2s14;s3s8;s4s9;s6s12;s7s15;s20;s2s11;s1s16;s4s17;s3s19;d1;d2;d3;d4;d5;d6;d7;s5;s6;s7;s18;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s24;s25;s36;s21;/rC:;-.866,2.2321,0;-3.2321,-2.5981,0;-4.7321,-4.4641,0;-2.5981,4.2321,0;-.634,-3.0981,0;3.5981,1.9641,0;-3.2321,-4.5981,0;-6.7321,-4.4641,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;1.7321,.7321,0;.866,1.2321,0;2.2321,1.5981,0;0,1.7321,0;-3.2321,-3.5981,0;-5.7321,-4.4641,0;-1.5,-2.5981,0;2.7321,2.4641,0;3.2321,3.3301,0;-.866,3.2321,0;-.5,.866,0;-4.2321,-3.5981,0;-2.366,-2.0981,0;1,0,0;-1.7321,1.7321,0;-4.0981,-2.0981,0;-4.2321,-5.3301,0;-3.4641,3.7321,0;-.634,-4.0981,0;3.5981,.9641,0;-2.5981,5.2321,0;.2321,-2.5981,0;4.4641,2.4641,0;-5.7321,-5.4641,0;-3.7321,-4.5981,0;-2.7321,-4.5981,0;-3.2321,-5.0981,0;-6.7321,-4.9641,0;-6.7321,-3.9641,0;-7.2321,-4.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.4821,.299,0;2.1651,.4821,0;1.116,1.6651,0;.616,.799,0;2.6651,1.3481,0;1.799,1.8481,0;.25,2.1651,0;-2.7321,-3.5981,0;-5.7321,-3.9641,0;-1.75,-3.0311,0;2.299,2.7141,0;3.6651,3.0801,0;2.799,3.5801,0;-.433,3.4821,0;-1,.866,0;-4.4821,-3.1651,0;-2.366,-1.5981,0;-5.299,-5.7141,0;3.4821,3.7631,0;
Duplicates	CHEMBL111833_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111833_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111833_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111833_s0_p7.sdf