CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100431 (453)

Formula C₂₈H₄₇N₃O₆

MW 521.7

InChIKey VUXKWDCTXXEUJL-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 85

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.44

logP 2.3564

PSA 119.41

MR 148.051

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.84389

PM7_Total_Energy_ev -6404.96163

PM7_Electronic_Energy_ev -68579.18068

PM7_Dipole_Debye 3.88594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 505.01

PM7_COSMO_Volue_cubic_ang 683.43

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -5.162

PM7_Electronigativity_ev 5.162

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 3.0748031387029773

OPENEYE_Name (2~{S})-~{N}-[(1~{S},2~{R},3~{S})-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]-2-[methyl-[(~{E})-4-morpholino-4-oxo-but-2-enoyl]amino]pent-4-enamide

SMILES C=CCC(C(=O)NC(CC1CCCCC1)C(C(CC(C)C)O)O)N(C(=O)C=CC(=O)N2CCOCC2)C

Canonical_SMILES C=CC[C@H](N(C(=O)/C=C/C(=O)N1CCOCC1)C)C(=O)N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1

InChI 1/C28H47N3O6/c1-5-9-23(30(4)25(33)12-13-26(34)31-14-16-37-17-15-31)28(36)29-22(19-21-10-7-6-8-11-21)27(35)24(32)18-20(2)3/h5,12-13,20-24,27,32,35H,1,6-11,14-19H2,2-4H3,(H,29,36)/f/h29H

InChI_3D 1S/C28H47N3O6/c1-5-9-23(30(4)25(33)12-13-26(34)31-14-16-37-17-15-31)28(36)29-22(19-21-10-7-6-8-11-21)27(35)24(32)18-20(2)3/h5,12-13,20-24,27,32,35H,1,6-11,14-19H2,2-4H3,(H,29,36)/b13-12+/t22-,23-,24-,27+/m0/s1

AuxInfo 1/1/N:1,18,19,20,4,8,9,10,21,11,12,3,2,13,14,15,16,23,22,25,17,26,24,27,6,5,28,7,30,31,29,36,33,32,37,34,35/E:(2,3)(7,8)(10,11)(14,15)(16,17)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1;s2;s3;;;s8;s8;s9;s10;;;s13;s14;s11s12;;;;s4;s17;;s7s21;s18s19s23;s22;s23;s26s27;s5s13s14;s7s26;s6s20s24;d5;d6;d7;s15s16;s27;s28;s1;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s30;s36;s37;/rC:1.4656,-7.4796,0;1.7335,-2.7475,0;1.7335,-3.7475,0;2.4656,-7.4796,0;.8675,-2.2475,0;2.5996,-4.2475,0;4.3316,-6.2475,0;7.0857,-1.8868,0;6.319,-2.5289,0;8.027,-2.2242,0;6.4955,-3.5184,0;8.2035,-3.2138,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;7.4387,-3.8659,0;10.0278,-7.3815,0;9.0278,-9.1135,0;1.7335,-5.7475,0;2.9656,-6.6135,0;6.5637,-5.3815,0;8.6617,-7.7475,0;3.4656,-5.7475,0;9.5278,-8.2475,0;6.0637,-6.2475,0;7.7957,-7.2475,0;6.9297,-6.7475,0;.8675,-.4975,0;5.1976,-5.7475,0;2.5996,-5.2475,0;.0015,-2.7475,0;3.4656,-3.7475,0;4.3316,-7.2475,0;.8675,1.5129,0;8.2957,-6.3815,0;6.4297,-7.6135,0;1.2156,-7.0465,0;1.2156,-7.9126,0;2.1665,-2.4975,0;1.3005,-3.9975,0;2.7156,-7.9126,0;7.3344,-1.453,0;6.7023,-1.5657,0;6.069,-2.0958,0;5.8493,-2.7003,0;8.527,-2.2227,0;8.1119,-1.7315,0;5.9955,-3.5184,0;6.4077,-4.0107,0;8.4561,-3.6453,0;8.6727,-3.0409,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;7.8229,-4.1858,0;9.5947,-7.1315,0;10.4608,-7.6315,0;10.2778,-6.9485,0;9.4608,-9.3635,0;8.5947,-8.8635,0;8.7778,-9.5465,0;1.4835,-5.3145,0;1.3005,-5.9975,0;1.9835,-6.1805,0;2.5326,-6.3635,0;3.3986,-6.8635,0;6.9967,-5.6315,0;6.1306,-5.1315,0;8.9117,-7.3145,0;8.4117,-8.1805,0;3.7156,-5.3145,0;9.9608,-8.4975,0;5.8137,-6.6805,0;7.5457,-7.6805,0;7.1797,-6.3145,0;5.1976,-5.2475,0;8.7957,-6.3815,0;5.9297,-7.6135,0;

Duplicates CHEMBL100431

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100431.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100431.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100431.sdf

Formula	C₂₈H₄₇N₃O₆
MW	521.7
InChIKey	VUXKWDCTXXEUJL-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	85
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.44
logP	2.3564
PSA	119.41
MR	148.051
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.84389
PM7_Total_Energy_ev	-6404.96163
PM7_Electronic_Energy_ev	-68579.18068
PM7_Dipole_Debye	3.88594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	505.01
PM7_COSMO_Volue_cubic_ang	683.43
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-5.162
PM7_Electronigativity_ev	5.162
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	3.0748031387029773
OPENEYE_Name	(2~{S})-~{N}-[(1~{S},2~{R},3~{S})-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]-2-[methyl-[(~{E})-4-morpholino-4-oxo-but-2-enoyl]amino]pent-4-enamide
SMILES	C=CCC(C(=O)NC(CC1CCCCC1)C(C(CC(C)C)O)O)N(C(=O)C=CC(=O)N2CCOCC2)C
Canonical_SMILES	C=CC[C@H](N(C(=O)/C=C/C(=O)N1CCOCC1)C)C(=O)N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1
InChI	1/C28H47N3O6/c1-5-9-23(30(4)25(33)12-13-26(34)31-14-16-37-17-15-31)28(36)29-22(19-21-10-7-6-8-11-21)27(35)24(32)18-20(2)3/h5,12-13,20-24,27,32,35H,1,6-11,14-19H2,2-4H3,(H,29,36)/f/h29H
InChI_3D	1S/C28H47N3O6/c1-5-9-23(30(4)25(33)12-13-26(34)31-14-16-37-17-15-31)28(36)29-22(19-21-10-7-6-8-11-21)27(35)24(32)18-20(2)3/h5,12-13,20-24,27,32,35H,1,6-11,14-19H2,2-4H3,(H,29,36)/b13-12+/t22-,23-,24-,27+/m0/s1
AuxInfo	1/1/N:1,18,19,20,4,8,9,10,21,11,12,3,2,13,14,15,16,23,22,25,17,26,24,27,6,5,28,7,30,31,29,36,33,32,37,34,35/E:(2,3)(7,8)(10,11)(14,15)(16,17)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1;s2;s3;;;s8;s8;s9;s10;;;s13;s14;s11s12;;;;s4;s17;;s7s21;s18s19s23;s22;s23;s26s27;s5s13s14;s7s26;s6s20s24;d5;d6;d7;s15s16;s27;s28;s1;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s30;s36;s37;/rC:1.4656,-7.4796,0;1.7335,-2.7475,0;1.7335,-3.7475,0;2.4656,-7.4796,0;.8675,-2.2475,0;2.5996,-4.2475,0;4.3316,-6.2475,0;7.0857,-1.8868,0;6.319,-2.5289,0;8.027,-2.2242,0;6.4955,-3.5184,0;8.2035,-3.2138,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;7.4387,-3.8659,0;10.0278,-7.3815,0;9.0278,-9.1135,0;1.7335,-5.7475,0;2.9656,-6.6135,0;6.5637,-5.3815,0;8.6617,-7.7475,0;3.4656,-5.7475,0;9.5278,-8.2475,0;6.0637,-6.2475,0;7.7957,-7.2475,0;6.9297,-6.7475,0;.8675,-.4975,0;5.1976,-5.7475,0;2.5996,-5.2475,0;.0015,-2.7475,0;3.4656,-3.7475,0;4.3316,-7.2475,0;.8675,1.5129,0;8.2957,-6.3815,0;6.4297,-7.6135,0;1.2156,-7.0465,0;1.2156,-7.9126,0;2.1665,-2.4975,0;1.3005,-3.9975,0;2.7156,-7.9126,0;7.3344,-1.453,0;6.7023,-1.5657,0;6.069,-2.0958,0;5.8493,-2.7003,0;8.527,-2.2227,0;8.1119,-1.7315,0;5.9955,-3.5184,0;6.4077,-4.0107,0;8.4561,-3.6453,0;8.6727,-3.0409,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;7.8229,-4.1858,0;9.5947,-7.1315,0;10.4608,-7.6315,0;10.2778,-6.9485,0;9.4608,-9.3635,0;8.5947,-8.8635,0;8.7778,-9.5465,0;1.4835,-5.3145,0;1.3005,-5.9975,0;1.9835,-6.1805,0;2.5326,-6.3635,0;3.3986,-6.8635,0;6.9967,-5.6315,0;6.1306,-5.1315,0;8.9117,-7.3145,0;8.4117,-8.1805,0;3.7156,-5.3145,0;9.9608,-8.4975,0;5.8137,-6.6805,0;7.5457,-7.6805,0;7.1797,-6.3145,0;5.1976,-5.2475,0;8.7957,-6.3815,0;5.9297,-7.6135,0;
Duplicates	CHEMBL100431
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100431.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100431.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100431.sdf