CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191718 (2534050)

Formula C₃₁H₄₉N₃O₆

MW 559.74

InChIKey ZHUAXJGBLXMCFV-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.01

logP 4.3445

PSA 112.66

MR 158.911

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.77013

PM7_Total_Energy_ev -6798.93746

PM7_Electronic_Energy_ev -70620.21594

PM7_Dipole_Debye 6.50111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -0.142

PM7_COSMO_Area_square_ang 580.11

PM7_COSMO_Volue_cubic_ang 727.38

PM7_Electron_Affinity_ev 0.142

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 8.892

PM7_Global_Hardness_ev 4.446

PM7_Global_Softness_ev 0.2249212775528565

PM7_Chemical_Potential_ev -4.588

PM7_Electronigativity_ev 4.588

PM7_Back_Donation_Energy_ev -1.1115

PM7_Electrophilicity_ev 2.367267656320288

OPENEYE_Name ~{N}-[(~{Z},1~{S})-4-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(3~{R},4~{R},5~{R},7~{R})-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-tetrahydropyran-3-yl]amino]-1-methyl-4-oxo-but-2-enyl]piperidine-1-carboxamide

SMILES C(=CC1C(C2(CC(O1)C)CO2)O)C(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)NC(=O)N4CCCCC4)C)C

Canonical_SMILES C[C@H]1O[C@H](/C=C/C(=C/C[C@@H]2O[C@H](C)[C@@H](C[C@@H]2C)NC(=O)/C=C[C@@H](NC(=O)N2CCCCC2)C)/C)[C@H]([C@@]2(C1)CO2)O

InChI 1/C31H49N3O6/c1-20(10-13-27-29(36)31(19-38-31)18-23(4)39-27)9-12-26-21(2)17-25(24(5)40-26)33-28(35)14-11-22(3)32-30(37)34-15-7-6-8-16-34/h9-11,13-14,21-27,29,36H,6-8,12,15-19H2,1-5H3,(H,32,37)(H,33,35)/f/h32-33H

InChI_3D 1S/C31H49N3O6/c1-20(10-13-27-29(36)31(19-38-31)18-23(4)39-27)9-12-26-21(2)17-25(24(5)40-26)33-28(35)14-11-22(3)32-30(37)34-15-7-6-8-16-34/h9-11,13-14,21-27,29,36H,6-8,12,15-19H2,1-5H3,(H,32,37)(H,33,35)/b13-10+,14-11-,20-9+/t21-,22-,23+,24+,25+,26-,27+,29+,31+/m0/s1

AuxInfo 1/1/N:25,26,29,27,28,9,10,11,5,1,4,30,3,2,14,15,12,13,16,6,18,31,21,23,19,22,17,7,20,8,24,34,33,32,35,40,36,37,38,39/E:(7,8)(15,16)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;s9;s9;;;s10;s11;;s3;s12;s12;s17;s13;s18;s19;s13s16s20;s6;s18;s21;s23;;s5s22;s4s29;s8s14s15;s7s19;s8s31;d7;d8;s16s24;s17s21;s22s23;s20;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s33;s34;s40;/rC:8.1744,1.4967,0;.634,5.3764,0;8.6769,.6321,0;.134,4.5104,0;8.1693,3.2287,0;8.6718,2.3642,0;1.634,5.3764,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;4.8244,4.8506,0;8.166,-2.8611,0;-.8675,1.5027,0;.8675,1.5027,0;9.5769,-2.9809,0;7.8064,-.886,0;5.5929,4.2108,0;3.884,4.5104,0;8.7529,-1.2256,0;7.2195,-2.5215,0;5.4193,3.2207,0;3.7104,3.5203,0;8.931,-2.2096,0;9.6718,2.3671,0;6.4635,5.7289,0;5.4695,-2.5318,0;3.2078,2.6558,0;-1.866,4.5104,0;7.1693,3.2258,0;-.866,4.5104,0;0,2.0104,0;2.134,4.5104,0;-.866,3.5104,0;2.134,6.2425,0;.866,3.5104,0;9.9219,-2.0358,0;7.038,-1.5303,0;4.4772,2.8704,0;10.5029,-1.2176,0;7.6744,1.4952,0;.384,5.8094,0;9.1769,.6336,0;.384,4.0774,0;8.418,3.6625,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.5744,5.2836,0;5.2068,5.1727,0;7.9184,-3.2955,0;8.5511,-3.18,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;9.2551,-3.3636,0;10.0096,-3.2314,0;7.4229,-.5651,0;6.0631,4.0407,0;3.7976,5.0029,0;8.8375,-.7328,0;7.1353,-3.0143,0;5.5086,2.7287,0;3.2407,3.6918,0;9.6704,2.8671,0;9.6733,1.8671,0;10.1718,2.3686,0;6.8972,5.4801,0;6.0298,5.9776,0;6.7122,6.1626,0;5.4666,-2.0318,0;5.4725,-3.0318,0;4.9696,-2.5348,0;3.6401,2.4045,0;2.7755,2.907,0;2.9565,2.2235,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;7.1708,2.7258,0;7.1678,3.7258,0;-.866,5.0104,0;1.884,4.0774,0;-1.299,3.2604,0;10.7509,-.7835,0;

Duplicates CHEMBL5191718

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191718.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191718.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191718.sdf

Formula	C₃₁H₄₉N₃O₆
MW	559.74
InChIKey	ZHUAXJGBLXMCFV-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.01
logP	4.3445
PSA	112.66
MR	158.911
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.77013
PM7_Total_Energy_ev	-6798.93746
PM7_Electronic_Energy_ev	-70620.21594
PM7_Dipole_Debye	6.50111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-0.142
PM7_COSMO_Area_square_ang	580.11
PM7_COSMO_Volue_cubic_ang	727.38
PM7_Electron_Affinity_ev	0.142
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	8.892
PM7_Global_Hardness_ev	4.446
PM7_Global_Softness_ev	0.2249212775528565
PM7_Chemical_Potential_ev	-4.588
PM7_Electronigativity_ev	4.588
PM7_Back_Donation_Energy_ev	-1.1115
PM7_Electrophilicity_ev	2.367267656320288
OPENEYE_Name	~{N}-[(~{Z},1~{S})-4-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(3~{R},4~{R},5~{R},7~{R})-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-tetrahydropyran-3-yl]amino]-1-methyl-4-oxo-but-2-enyl]piperidine-1-carboxamide
SMILES	C(=CC1C(C2(CC(O1)C)CO2)O)C(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)NC(=O)N4CCCCC4)C)C
Canonical_SMILES	C[C@H]1O[C@H](/C=C/C(=C/C[C@@H]2O[C@H](C)[C@@H](C[C@@H]2C)NC(=O)/C=C[C@@H](NC(=O)N2CCCCC2)C)/C)[C@H]([C@@]2(C1)CO2)O
InChI	1/C31H49N3O6/c1-20(10-13-27-29(36)31(19-38-31)18-23(4)39-27)9-12-26-21(2)17-25(24(5)40-26)33-28(35)14-11-22(3)32-30(37)34-15-7-6-8-16-34/h9-11,13-14,21-27,29,36H,6-8,12,15-19H2,1-5H3,(H,32,37)(H,33,35)/f/h32-33H
InChI_3D	1S/C31H49N3O6/c1-20(10-13-27-29(36)31(19-38-31)18-23(4)39-27)9-12-26-21(2)17-25(24(5)40-26)33-28(35)14-11-22(3)32-30(37)34-15-7-6-8-16-34/h9-11,13-14,21-27,29,36H,6-8,12,15-19H2,1-5H3,(H,32,37)(H,33,35)/b13-10+,14-11-,20-9+/t21-,22-,23+,24+,25+,26-,27+,29+,31+/m0/s1
AuxInfo	1/1/N:25,26,29,27,28,9,10,11,5,1,4,30,3,2,14,15,12,13,16,6,18,31,21,23,19,22,17,7,20,8,24,34,33,32,35,40,36,37,38,39/E:(7,8)(15,16)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;s9;s9;;;s10;s11;;s3;s12;s12;s17;s13;s18;s19;s13s16s20;s6;s18;s21;s23;;s5s22;s4s29;s8s14s15;s7s19;s8s31;d7;d8;s16s24;s17s21;s22s23;s20;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s33;s34;s40;/rC:8.1744,1.4967,0;.634,5.3764,0;8.6769,.6321,0;.134,4.5104,0;8.1693,3.2287,0;8.6718,2.3642,0;1.634,5.3764,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;4.8244,4.8506,0;8.166,-2.8611,0;-.8675,1.5027,0;.8675,1.5027,0;9.5769,-2.9809,0;7.8064,-.886,0;5.5929,4.2108,0;3.884,4.5104,0;8.7529,-1.2256,0;7.2195,-2.5215,0;5.4193,3.2207,0;3.7104,3.5203,0;8.931,-2.2096,0;9.6718,2.3671,0;6.4635,5.7289,0;5.4695,-2.5318,0;3.2078,2.6558,0;-1.866,4.5104,0;7.1693,3.2258,0;-.866,4.5104,0;0,2.0104,0;2.134,4.5104,0;-.866,3.5104,0;2.134,6.2425,0;.866,3.5104,0;9.9219,-2.0358,0;7.038,-1.5303,0;4.4772,2.8704,0;10.5029,-1.2176,0;7.6744,1.4952,0;.384,5.8094,0;9.1769,.6336,0;.384,4.0774,0;8.418,3.6625,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.5744,5.2836,0;5.2068,5.1727,0;7.9184,-3.2955,0;8.5511,-3.18,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;9.2551,-3.3636,0;10.0096,-3.2314,0;7.4229,-.5651,0;6.0631,4.0407,0;3.7976,5.0029,0;8.8375,-.7328,0;7.1353,-3.0143,0;5.5086,2.7287,0;3.2407,3.6918,0;9.6704,2.8671,0;9.6733,1.8671,0;10.1718,2.3686,0;6.8972,5.4801,0;6.0298,5.9776,0;6.7122,6.1626,0;5.4666,-2.0318,0;5.4725,-3.0318,0;4.9696,-2.5348,0;3.6401,2.4045,0;2.7755,2.907,0;2.9565,2.2235,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;7.1708,2.7258,0;7.1678,3.7258,0;-.866,5.0104,0;1.884,4.0774,0;-1.299,3.2604,0;10.7509,-.7835,0;
Duplicates	CHEMBL5191718
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191718.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191718.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191718.sdf