CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111833_s0_p0 (12924)

Formula C₂₀H₃₃N₅O₁₁

MW 519.51

InChIKey RNZKYQHTFUFVSS-WSZGMKBMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 25

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 16

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -7.35

logP -1.2468

PSA 274.55

MR 119.445

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -519.57859

PM7_Total_Energy_ev -7084.94823

PM7_Electronic_Energy_ev -62462.25307

PM7_Dipole_Debye 4.61423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.221

PM7_LUMO_Energy_ev -0.155

PM7_COSMO_Area_square_ang 504.31

PM7_COSMO_Volue_cubic_ang 605.4

PM7_Electron_Affinity_ev 0.155

PM7_Ionization_Energy_ev 10.221

PM7_Energy_Gap_ev 10.066

PM7_Global_Hardness_ev 5.033

PM7_Global_Softness_ev 0.1986886548778065

PM7_Chemical_Potential_ev -5.188

PM7_Electronigativity_ev 5.188

PM7_Back_Donation_Energy_ev -1.25825

PM7_Electrophilicity_ev 2.6738867474667196

OPENEYE_Name (2~{S},6~{R})-2-amino-6-[[(4~{R})-4-carboxy-4-[[(2~{S})-2-[[(2~{S})-2-hydroxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-7-(carboxymethylamino)-7-oxo-heptanoic acid

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)N

Canonical_SMILES O=C(N[C@@H](C(=O)NCC(=O)O)CCC[C@@H](C(=O)O)N)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)/f/h22-25,28,33,35H

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)/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:8,9,13,15,14,12,10,11,17,18,20,16,19,1,5,3,4,2,7,6,21,22,24,23,25,36,26,33,30,28,29,27,35,32,34,31/rA:69cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;s35;s36;/rC:;-.866,2.2321,0;-3.2321,-2.5981,0;-4.7321,-4.4641,0;-3.4641,2.7321,0;-.634,-3.0981,0;2.5,6.0622,0;-3.2321,-4.5981,0;-6.7321,-4.4641,0;-.5,-.866,0;-2.5981,2.2321,0;-1,-1.7321,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;-3.2321,-3.5981,0;-5.7321,-4.4641,0;-1.5,-2.5981,0;2,5.1962,0;1.134,5.6962,0;-1.7321,1.7321,0;-.5,.866,0;-4.2321,-3.5981,0;-2.366,-2.0981,0;1,0,0;-.866,3.2321,0;-4.0981,-2.0981,0;-4.2321,-5.3301,0;-3.4641,3.7321,0;-.634,-4.0981,0;2,6.9282,0;-4.3301,2.2321,0;.2321,-2.5981,0;3.5,6.0622,0;-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;-2.3481,2.6651,0;-2.8481,1.799,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;-2.7321,-3.5981,0;-5.7321,-3.9641,0;-1.75,-3.0311,0;2.433,4.9462,0;1.134,6.1962,0;.701,5.4462,0;-1.7321,1.2321,0;-1,.866,0;-4.4821,-3.1651,0;-2.366,-1.5981,0;-4.7631,2.4821,0;.6651,-2.8481,0;3.75,6.4952,0;-5.299,-5.7141,0;

Duplicates CHEMBL111833_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111833_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111833_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111833_s0_p0.sdf

Formula	C₂₀H₃₃N₅O₁₁
MW	519.51
InChIKey	RNZKYQHTFUFVSS-WSZGMKBMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	25
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	16
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-7.35
logP	-1.2468
PSA	274.55
MR	119.445
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-519.57859
PM7_Total_Energy_ev	-7084.94823
PM7_Electronic_Energy_ev	-62462.25307
PM7_Dipole_Debye	4.61423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.221
PM7_LUMO_Energy_ev	-0.155
PM7_COSMO_Area_square_ang	504.31
PM7_COSMO_Volue_cubic_ang	605.4
PM7_Electron_Affinity_ev	0.155
PM7_Ionization_Energy_ev	10.221
PM7_Energy_Gap_ev	10.066
PM7_Global_Hardness_ev	5.033
PM7_Global_Softness_ev	0.1986886548778065
PM7_Chemical_Potential_ev	-5.188
PM7_Electronigativity_ev	5.188
PM7_Back_Donation_Energy_ev	-1.25825
PM7_Electrophilicity_ev	2.6738867474667196
OPENEYE_Name	(2~{S},6~{R})-2-amino-6-[[(4~{R})-4-carboxy-4-[[(2~{S})-2-[[(2~{S})-2-hydroxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-7-(carboxymethylamino)-7-oxo-heptanoic acid
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)N
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CCC[C@@H](C(=O)O)N)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)/f/h22-25,28,33,35H
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)/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:8,9,13,15,14,12,10,11,17,18,20,16,19,1,5,3,4,2,7,6,21,22,24,23,25,36,26,33,30,28,29,27,35,32,34,31/rA:69cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;s35;s36;/rC:;-.866,2.2321,0;-3.2321,-2.5981,0;-4.7321,-4.4641,0;-3.4641,2.7321,0;-.634,-3.0981,0;2.5,6.0622,0;-3.2321,-4.5981,0;-6.7321,-4.4641,0;-.5,-.866,0;-2.5981,2.2321,0;-1,-1.7321,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;-3.2321,-3.5981,0;-5.7321,-4.4641,0;-1.5,-2.5981,0;2,5.1962,0;1.134,5.6962,0;-1.7321,1.7321,0;-.5,.866,0;-4.2321,-3.5981,0;-2.366,-2.0981,0;1,0,0;-.866,3.2321,0;-4.0981,-2.0981,0;-4.2321,-5.3301,0;-3.4641,3.7321,0;-.634,-4.0981,0;2,6.9282,0;-4.3301,2.2321,0;.2321,-2.5981,0;3.5,6.0622,0;-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;-2.3481,2.6651,0;-2.8481,1.799,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;-2.7321,-3.5981,0;-5.7321,-3.9641,0;-1.75,-3.0311,0;2.433,4.9462,0;1.134,6.1962,0;.701,5.4462,0;-1.7321,1.2321,0;-1,.866,0;-4.4821,-3.1651,0;-2.366,-1.5981,0;-4.7631,2.4821,0;.6651,-2.8481,0;3.75,6.4952,0;-5.299,-5.7141,0;
Duplicates	CHEMBL111833_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111833_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111833_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111833_s0_p0.sdf