CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111248 (12231)

Formula C₂₇H₅₀N₆O₉

MW 602.73

InChIKey VNHDWIUBIBWTBU-WRPLANPYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 91

Rotat_Bonds 32

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 15

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.3

logP 2.1281

PSA 208.92

MR 152.385

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.39334

PM7_Total_Energy_ev -7765.77179

PM7_Electronic_Energy_ev -88185.08383

PM7_Dipole_Debye 11.91516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev 0.066

PM7_COSMO_Area_square_ang 524.63

PM7_COSMO_Volue_cubic_ang 792.32

PM7_Electron_Affinity_ev -0.066

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 9.304

PM7_Global_Hardness_ev 4.652

PM7_Global_Softness_ev 0.21496130696474636

PM7_Chemical_Potential_ev -4.586

PM7_Electronigativity_ev 4.586

PM7_Back_Donation_Energy_ev -1.163

PM7_Electrophilicity_ev 2.260468185726569

OPENEYE_Name ~{N}1,~{N}2,~{N}3-tris[6-[hydroxy(methyl)amino]-6-oxo-hexyl]propane-1,2,3-tricarboxamide

SMILES C(=O)(CC(C(=O)NCCCCCC(=O)N(C)O)CC(=O)NCCCCCC(=O)N(C)O)NCCCCCC(=O)N(C)O

Canonical_SMILES O=C(CC(C(=O)NCCCCCC(=O)N(O)C)CC(=O)NCCCCCC(=O)N(O)C)NCCCCCC(=O)N(O)C

InChI 1/C27H50N6O9/c1-31(40)24(36)13-7-4-10-16-28-22(34)19-21(27(39)30-18-12-6-9-15-26(38)33(3)42)20-23(35)29-17-11-5-8-14-25(37)32(2)41/h21,40-42H,4-20H2,1-3H3,(H,28,34)(H,29,35)(H,30,39)/f/h28-30H

InChI_3D 1S/C27H50N6O9/c1-31(40)24(36)13-7-4-10-16-28-22(34)19-21(27(39)30-18-12-6-9-15-26(38)33(3)42)20-23(35)29-17-11-5-8-14-25(37)32(2)41/h21,40-42H,4-20H2,1-3H3,(H,28,34)(H,29,35)(H,30,39)

AuxInfo 1/1/N:7,8,9,18,19,20,15,16,17,21,22,23,12,13,14,24,25,26,10,11,27,1,2,3,4,5,6,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(24,25)(28,29)(31,32)(34,35)(36,37)(40,41)/gE:(1,2)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s6s10s11;s1s24;s2s25;s6s26;s3s7;s4s8;s5s9;d1;d2;d3;d4;d5;d6;s31;s32;s33;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;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s40;s41;s42;/rC:;-2,-3.4641,0;2.5,6.0622,0;-4.5,-9.5263,0;-7.9282,1.268,0;-1.866,-1.2321,0;4,5.1962,0;-3,-10.3923,0;-7.0622,2.768,0;-.5,-.866,0;-1.5,-2.5981,0;2,5.1962,0;-4,-8.6603,0;-7.0622,.768,0;1.5,4.3301,0;-3.5,-7.7942,0;-6.1962,.268,0;1,3.4641,0;-3,-6.9282,0;-5.3301,-.2321,0;.5,2.5981,0;-2.5,-6.0622,0;-4.4641,-.7321,0;0,1.7321,0;-2,-5.1962,0;-3.5981,-1.2321,0;-1,-1.7321,0;-.5,.866,0;-1.5,-4.3301,0;-2.7321,-1.7321,0;3.5,6.0622,0;-4,-10.3923,0;-7.9282,2.268,0;1,0,0;-3,-3.4641,0;2,6.9282,0;-5.5,-9.5263,0;-8.7942,.768,0;-1.866,-.2321,0;4,6.9282,0;-4.5,-11.2583,0;-8.7942,2.768,0;3.567,4.9462,0;4.433,5.4462,0;4.25,4.7631,0;-3,-9.8923,0;-3,-10.8923,0;-2.5,-10.3923,0;-6.8122,2.3349,0;-7.3122,3.201,0;-6.6292,3.018,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;1.567,5.4462,0;2.433,4.9462,0;-4.433,-8.4103,0;-3.567,-8.9103,0;-7.3122,.3349,0;-6.8122,1.201,0;1.067,4.5801,0;1.933,4.0801,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-6.4462,-.1651,0;-5.9462,.701,0;.567,3.7141,0;1.433,3.2141,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-5.5801,-.6651,0;-5.0801,.201,0;.933,2.3481,0;.067,2.8481,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-4.2141,-.299,0;-4.7141,-1.1651,0;.433,1.4821,0;-.433,1.9821,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-3.3481,-.799,0;-3.8481,-1.6651,0;-.567,-1.9821,0;-1,.866,0;-1,-4.3301,0;-2.7321,-2.2321,0;4.5,6.9282,0;-4.25,-11.6913,0;-8.7942,3.268,0;

Duplicates CHEMBL111248

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111248.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111248.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111248.sdf

Formula	C₂₇H₅₀N₆O₉
MW	602.73
InChIKey	VNHDWIUBIBWTBU-WRPLANPYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	91
Rotat_Bonds	32
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	15
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.3
logP	2.1281
PSA	208.92
MR	152.385
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.39334
PM7_Total_Energy_ev	-7765.77179
PM7_Electronic_Energy_ev	-88185.08383
PM7_Dipole_Debye	11.91516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	0.066
PM7_COSMO_Area_square_ang	524.63
PM7_COSMO_Volue_cubic_ang	792.32
PM7_Electron_Affinity_ev	-0.066
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	9.304
PM7_Global_Hardness_ev	4.652
PM7_Global_Softness_ev	0.21496130696474636
PM7_Chemical_Potential_ev	-4.586
PM7_Electronigativity_ev	4.586
PM7_Back_Donation_Energy_ev	-1.163
PM7_Electrophilicity_ev	2.260468185726569
OPENEYE_Name	~{N}1,~{N}2,~{N}3-tris[6-[hydroxy(methyl)amino]-6-oxo-hexyl]propane-1,2,3-tricarboxamide
SMILES	C(=O)(CC(C(=O)NCCCCCC(=O)N(C)O)CC(=O)NCCCCCC(=O)N(C)O)NCCCCCC(=O)N(C)O
Canonical_SMILES	O=C(CC(C(=O)NCCCCCC(=O)N(O)C)CC(=O)NCCCCCC(=O)N(O)C)NCCCCCC(=O)N(O)C
InChI	1/C27H50N6O9/c1-31(40)24(36)13-7-4-10-16-28-22(34)19-21(27(39)30-18-12-6-9-15-26(38)33(3)42)20-23(35)29-17-11-5-8-14-25(37)32(2)41/h21,40-42H,4-20H2,1-3H3,(H,28,34)(H,29,35)(H,30,39)/f/h28-30H
InChI_3D	1S/C27H50N6O9/c1-31(40)24(36)13-7-4-10-16-28-22(34)19-21(27(39)30-18-12-6-9-15-26(38)33(3)42)20-23(35)29-17-11-5-8-14-25(37)32(2)41/h21,40-42H,4-20H2,1-3H3,(H,28,34)(H,29,35)(H,30,39)
AuxInfo	1/1/N:7,8,9,18,19,20,15,16,17,21,22,23,12,13,14,24,25,26,10,11,27,1,2,3,4,5,6,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(24,25)(28,29)(31,32)(34,35)(36,37)(40,41)/gE:(1,2)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s6s10s11;s1s24;s2s25;s6s26;s3s7;s4s8;s5s9;d1;d2;d3;d4;d5;d6;s31;s32;s33;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;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s40;s41;s42;/rC:;-2,-3.4641,0;2.5,6.0622,0;-4.5,-9.5263,0;-7.9282,1.268,0;-1.866,-1.2321,0;4,5.1962,0;-3,-10.3923,0;-7.0622,2.768,0;-.5,-.866,0;-1.5,-2.5981,0;2,5.1962,0;-4,-8.6603,0;-7.0622,.768,0;1.5,4.3301,0;-3.5,-7.7942,0;-6.1962,.268,0;1,3.4641,0;-3,-6.9282,0;-5.3301,-.2321,0;.5,2.5981,0;-2.5,-6.0622,0;-4.4641,-.7321,0;0,1.7321,0;-2,-5.1962,0;-3.5981,-1.2321,0;-1,-1.7321,0;-.5,.866,0;-1.5,-4.3301,0;-2.7321,-1.7321,0;3.5,6.0622,0;-4,-10.3923,0;-7.9282,2.268,0;1,0,0;-3,-3.4641,0;2,6.9282,0;-5.5,-9.5263,0;-8.7942,.768,0;-1.866,-.2321,0;4,6.9282,0;-4.5,-11.2583,0;-8.7942,2.768,0;3.567,4.9462,0;4.433,5.4462,0;4.25,4.7631,0;-3,-9.8923,0;-3,-10.8923,0;-2.5,-10.3923,0;-6.8122,2.3349,0;-7.3122,3.201,0;-6.6292,3.018,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;1.567,5.4462,0;2.433,4.9462,0;-4.433,-8.4103,0;-3.567,-8.9103,0;-7.3122,.3349,0;-6.8122,1.201,0;1.067,4.5801,0;1.933,4.0801,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-6.4462,-.1651,0;-5.9462,.701,0;.567,3.7141,0;1.433,3.2141,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-5.5801,-.6651,0;-5.0801,.201,0;.933,2.3481,0;.067,2.8481,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-4.2141,-.299,0;-4.7141,-1.1651,0;.433,1.4821,0;-.433,1.9821,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-3.3481,-.799,0;-3.8481,-1.6651,0;-.567,-1.9821,0;-1,.866,0;-1,-4.3301,0;-2.7321,-2.2321,0;4.5,6.9282,0;-4.25,-11.6913,0;-8.7942,3.268,0;
Duplicates	CHEMBL111248
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111248.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111248.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111248.sdf