CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111009_p0 (11931)

Formula C₂₁H₃₉N₇O₉

MW 533.58

InChIKey KAMKMPTUWHSYOD-JKZKCNJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 75

Rotat_Bonds 27

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 16

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -3.43

logP -1.3069

PSA 212.16

MR 126.439

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.75402

PM7_Total_Energy_ev -7065.31583

PM7_Electronic_Energy_ev -70260.84504

PM7_Dipole_Debye 11.57508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev -0.002

PM7_COSMO_Area_square_ang 486.96

PM7_COSMO_Volue_cubic_ang 663.24

PM7_Electron_Affinity_ev 0.002

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 9.199

PM7_Global_Hardness_ev 4.5995

PM7_Global_Softness_ev 0.2174149364061311

PM7_Chemical_Potential_ev -4.6015

PM7_Electronigativity_ev 4.6015

PM7_Back_Donation_Energy_ev -1.149875

PM7_Electrophilicity_ev 2.3017504348298727

OPENEYE_Name ~{N}-[3-[acetyl(hydroxy)amino]propyl]-2-[bis[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxo-ethyl]amino]acetamide

SMILES C(=O)(C)N(CCCNC(=O)CN(CC(=O)NCCCN(C(=O)C)O)CC(=O)NCCCN(C(=O)C)O)O

Canonical_SMILES ON(C(=O)C)CCCNC(=O)CN(CC(=O)NCCCN(C(=O)C)O)CC(=O)NCCCN(C(=O)C)O

InChI 1/C21H39N7O9/c1-16(29)26(35)10-4-7-22-19(32)13-25(14-20(33)23-8-5-11-27(36)17(2)30)15-21(34)24-9-6-12-28(37)18(3)31/h35-37H,4-15H2,1-3H3,(H,22,32)(H,23,33)(H,24,34)/f/h22-24H

InChI_3D 1S/C21H39N7O9/c1-16(29)26(35)10-4-7-22-19(32)13-25(14-20(33)23-8-5-11-27(36)17(2)30)15-21(34)24-9-6-12-28(37)18(3)31/h35-37H,4-15H2,1-3H3,(H,22,32)(H,23,33)(H,24,34)

AuxInfo 1/1/N:7,8,9,13,14,15,16,17,18,19,20,21,10,11,12,1,2,3,4,5,6,22,23,24,28,25,26,27,29,30,31,32,33,34,35,36,37/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(26,27,28)(29,30,31)(32,33,34)(35,36,37)/gE:(1,2,3)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;;;;s13;s14;s15;s13;s14;s15;s4s16;s5s17;s6s18;s1s19;s2s20;s3s21;s10s11s12;d1;d2;d3;d4;d5;d6;s25;s26;s27;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s35;s36;s37;/rC:;-10.5,-6.0622,0;-10.5,6.0622,0;-5,0,0;-8,-1.7321,0;-8,1.7321,0;-.5,-.866,0;-11,-5.1962,0;-9.5,6.0622,0;-6,0,0;-7.5,-.866,0;-7.5,.866,0;-2.5,.866,0;-8.5,-4.3301,0;-10,3.4641,0;-3.5,.866,0;-8,-3.4641,0;-9.5,2.5981,0;-1.5,.866,0;-9,-5.1962,0;-10.5,4.3301,0;-4.5,.866,0;-7.5,-2.5981,0;-9,1.7321,0;-.5,.866,0;-9.5,-6.0622,0;-11,5.1962,0;-7,0,0;1,0,0;-11,-6.9282,0;-11,6.9282,0;-4.5,-.866,0;-9,-1.7321,0;-7.5,2.5981,0;0,1.7321,0;-9,-6.9282,0;-12,5.1962,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-11.433,-5.4462,0;-10.567,-4.9462,0;-11.25,-4.7631,0;-9.5,6.5622,0;-9.5,5.5622,0;-9,6.0622,0;-6,-.5,0;-6,.5,0;-7.933,-.616,0;-7.067,-1.116,0;-7.067,1.116,0;-7.933,.616,0;-2.5,1.366,0;-2.5,.366,0;-8.067,-4.5801,0;-8.933,-4.0801,0;-10.433,3.2141,0;-9.567,3.7141,0;-3.5,.366,0;-3.5,1.366,0;-8.433,-3.2141,0;-7.567,-3.7141,0;-9.067,2.8481,0;-9.933,2.3481,0;-1.5,1.366,0;-1.5,.366,0;-8.567,-5.4462,0;-9.433,-4.9462,0;-10.933,4.0801,0;-10.067,4.5801,0;-4.75,1.299,0;-7,-2.5981,0;-9.25,1.299,0;-.25,2.1651,0;-8.5,-6.9282,0;-12.25,4.7631,0;

Duplicates CHEMBL111009_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111009_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111009_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111009_p0.sdf

Formula	C₂₁H₃₉N₇O₉
MW	533.58
InChIKey	KAMKMPTUWHSYOD-JKZKCNJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	75
Rotat_Bonds	27
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	16
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-3.43
logP	-1.3069
PSA	212.16
MR	126.439
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.75402
PM7_Total_Energy_ev	-7065.31583
PM7_Electronic_Energy_ev	-70260.84504
PM7_Dipole_Debye	11.57508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	-0.002
PM7_COSMO_Area_square_ang	486.96
PM7_COSMO_Volue_cubic_ang	663.24
PM7_Electron_Affinity_ev	0.002
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	9.199
PM7_Global_Hardness_ev	4.5995
PM7_Global_Softness_ev	0.2174149364061311
PM7_Chemical_Potential_ev	-4.6015
PM7_Electronigativity_ev	4.6015
PM7_Back_Donation_Energy_ev	-1.149875
PM7_Electrophilicity_ev	2.3017504348298727
OPENEYE_Name	~{N}-[3-[acetyl(hydroxy)amino]propyl]-2-[bis[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxo-ethyl]amino]acetamide
SMILES	C(=O)(C)N(CCCNC(=O)CN(CC(=O)NCCCN(C(=O)C)O)CC(=O)NCCCN(C(=O)C)O)O
Canonical_SMILES	ON(C(=O)C)CCCNC(=O)CN(CC(=O)NCCCN(C(=O)C)O)CC(=O)NCCCN(C(=O)C)O
InChI	1/C21H39N7O9/c1-16(29)26(35)10-4-7-22-19(32)13-25(14-20(33)23-8-5-11-27(36)17(2)30)15-21(34)24-9-6-12-28(37)18(3)31/h35-37H,4-15H2,1-3H3,(H,22,32)(H,23,33)(H,24,34)/f/h22-24H
InChI_3D	1S/C21H39N7O9/c1-16(29)26(35)10-4-7-22-19(32)13-25(14-20(33)23-8-5-11-27(36)17(2)30)15-21(34)24-9-6-12-28(37)18(3)31/h35-37H,4-15H2,1-3H3,(H,22,32)(H,23,33)(H,24,34)
AuxInfo	1/1/N:7,8,9,13,14,15,16,17,18,19,20,21,10,11,12,1,2,3,4,5,6,22,23,24,28,25,26,27,29,30,31,32,33,34,35,36,37/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(26,27,28)(29,30,31)(32,33,34)(35,36,37)/gE:(1,2,3)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;;;;s13;s14;s15;s13;s14;s15;s4s16;s5s17;s6s18;s1s19;s2s20;s3s21;s10s11s12;d1;d2;d3;d4;d5;d6;s25;s26;s27;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s35;s36;s37;/rC:;-10.5,-6.0622,0;-10.5,6.0622,0;-5,0,0;-8,-1.7321,0;-8,1.7321,0;-.5,-.866,0;-11,-5.1962,0;-9.5,6.0622,0;-6,0,0;-7.5,-.866,0;-7.5,.866,0;-2.5,.866,0;-8.5,-4.3301,0;-10,3.4641,0;-3.5,.866,0;-8,-3.4641,0;-9.5,2.5981,0;-1.5,.866,0;-9,-5.1962,0;-10.5,4.3301,0;-4.5,.866,0;-7.5,-2.5981,0;-9,1.7321,0;-.5,.866,0;-9.5,-6.0622,0;-11,5.1962,0;-7,0,0;1,0,0;-11,-6.9282,0;-11,6.9282,0;-4.5,-.866,0;-9,-1.7321,0;-7.5,2.5981,0;0,1.7321,0;-9,-6.9282,0;-12,5.1962,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-11.433,-5.4462,0;-10.567,-4.9462,0;-11.25,-4.7631,0;-9.5,6.5622,0;-9.5,5.5622,0;-9,6.0622,0;-6,-.5,0;-6,.5,0;-7.933,-.616,0;-7.067,-1.116,0;-7.067,1.116,0;-7.933,.616,0;-2.5,1.366,0;-2.5,.366,0;-8.067,-4.5801,0;-8.933,-4.0801,0;-10.433,3.2141,0;-9.567,3.7141,0;-3.5,.366,0;-3.5,1.366,0;-8.433,-3.2141,0;-7.567,-3.7141,0;-9.067,2.8481,0;-9.933,2.3481,0;-1.5,1.366,0;-1.5,.366,0;-8.567,-5.4462,0;-9.433,-4.9462,0;-10.933,4.0801,0;-10.067,4.5801,0;-4.75,1.299,0;-7,-2.5981,0;-9.25,1.299,0;-.25,2.1651,0;-8.5,-6.9282,0;-12.25,4.7631,0;
Duplicates	CHEMBL111009_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111009_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111009_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111009_p0.sdf