CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189338 (2531404)

Formula C₂₈H₄₅N₃O₆

MW 519.68

InChIKey IPTCDASTQLZPPA-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 84

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 2.1

logP 3.4823

PSA 112.66

MR 142.689

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.31249

PM7_Total_Energy_ev -6376.05437

PM7_Electronic_Energy_ev -62305.75239

PM7_Dipole_Debye 6.70047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -0.138

PM7_COSMO_Area_square_ang 550.48

PM7_COSMO_Volue_cubic_ang 685.06

PM7_Electron_Affinity_ev 0.138

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 8.939

PM7_Global_Hardness_ev 4.4695

PM7_Global_Softness_ev 0.22373867322966776

PM7_Chemical_Potential_ev -4.6075

PM7_Electronigativity_ev 4.6075

PM7_Back_Donation_Energy_ev -1.117375

PM7_Electrophilicity_ev 2.374880439646493

OPENEYE_Name (~{Z},4~{S})-4-(dimethylcarbamoylamino)-~{N}-[(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]pent-2-enamide

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

Canonical_SMILES O=C(N[C@@H]1C[C@H](C)[C@@H](O[C@@H]1C)C/C=C(/C=C/[C@H]1O[C@H](C)C[C@@]2([C@@H]1O)OC2)C)/C=C[C@@H](NC(=O)N(C)C)C

InChI 1/C28H45N3O6/c1-17(9-12-24-26(33)28(16-35-28)15-20(4)36-24)8-11-23-18(2)14-22(21(5)37-23)30-25(32)13-10-19(3)29-27(34)31(6)7/h8-10,12-13,18-24,26,33H,11,14-16H2,1-7H3,(H,29,34)(H,30,32)/f/h29-30H

InChI_3D 1S/C28H45N3O6/c1-17(9-12-24-26(33)28(16-35-28)15-20(4)36-24)8-11-23-18(2)14-22(21(5)37-23)30-25(32)13-10-19(3)29-27(34)31(6)7/h8-10,12-13,18-24,26,33H,11,14-16H2,1-7H3,(H,29,34)(H,30,32)/b12-9+,13-10-,17-8+/t18-,19-,20+,21+,22+,23-,24+,26+,28+/m0/s1

AuxInfo 1/1/N:20,21,24,22,23,25,26,5,1,4,27,3,2,9,10,11,6,13,28,16,18,14,17,12,7,15,8,19,30,29,31,32,37,33,34,35,36/E:(6,7)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;s3;s9;s9;s12;s10;s13;s14;s10s11s15;s6;s13;s16;s18;;;;s5s17;s4s24;s7s14;s8s28;s8s25s26;d7;d8;s11s19;s12s16;s17s18;s15;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s30;s37;/rC:.0473,-3.2329,0;-8.3604,-4.338,0;.8123,-2.5889,0;-9.1235,-4.9843,0;-.5425,-4.8615,0;.2225,-4.2175,0;-7.4192,-4.6757,0;-10.3733,-2.9422,0;-4.2387,-5.2583,0;1.5112,.8716,0;2.8796,.5079,0;.5056,-.866,0;-3.2992,-4.9157,0;-5.0089,-4.6205,0;1.5112,-.866,0;.5056,.8716,0;-3.1282,-3.9251,0;-4.8379,-3.63,0;2.0112,0,0;1.1627,-4.558,0;-2.9924,-6.6386,0;-.4336,1.2149,0;-5.0189,-2.6465,0;-11.006,-4.3088,0;-9.0515,-1.8228,0;-10.6818,-1.2378,0;-1.4827,-4.521,0;-10.0648,-4.6465,0;-6.6561,-4.0295,0;-9.727,-3.7053,0;-10.0355,-2.0009,0;-7.241,-5.6597,0;-11.3573,-3.1203,0;2.8852,-.4982,0;;-3.8967,-3.2772,0;3.1557,-1.4645,0;-.4229,-3.0627,0;-8.4495,-3.846,0;1.2824,-2.7592,0;-9.0345,-5.4763,0;-.4549,-5.3538,0;-4.6202,-5.5815,0;-3.9875,-5.6907,0;1.4248,1.3641,0;1.9814,1.0417,0;2.706,.9768,0;3.3715,.5975,0;.0363,-1.0385,0;-2.7992,-4.9144,0;-5.2565,-5.0549,0;1.4244,-1.3584,0;.5928,1.3639,0;-2.878,-3.4922,0;-5.3379,-3.6327,0;1.333,-4.0878,0;.9925,-5.0281,0;1.6329,-4.7282,0;-3.4847,-6.7262,0;-2.5002,-6.5509,0;-2.9048,-7.1308,0;-.262,1.6845,0;-.6053,.7453,0;-.9032,1.3866,0;-4.5272,-2.556,0;-5.5107,-2.737,0;-5.1095,-2.1548,0;-10.8371,-3.8382,0;-11.1749,-4.7794,0;-11.4766,-4.1399,0;-8.9625,-2.3148,0;-9.1406,-1.3308,0;-8.5595,-1.7337,0;-10.3003,-.9147,0;-11.0634,-1.561,0;-11.0049,-.8563,0;-1.3125,-4.0509,0;-1.653,-4.9911,0;-10.2336,-5.1171,0;-6.7451,-3.5375,0;-9.235,-3.6162,0;3.2425,-1.957,0;

Duplicates CHEMBL5189338

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189338.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189338.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189338.sdf

Formula	C₂₈H₄₅N₃O₆
MW	519.68
InChIKey	IPTCDASTQLZPPA-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	84
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	2.1
logP	3.4823
PSA	112.66
MR	142.689
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.31249
PM7_Total_Energy_ev	-6376.05437
PM7_Electronic_Energy_ev	-62305.75239
PM7_Dipole_Debye	6.70047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-0.138
PM7_COSMO_Area_square_ang	550.48
PM7_COSMO_Volue_cubic_ang	685.06
PM7_Electron_Affinity_ev	0.138
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	8.939
PM7_Global_Hardness_ev	4.4695
PM7_Global_Softness_ev	0.22373867322966776
PM7_Chemical_Potential_ev	-4.6075
PM7_Electronigativity_ev	4.6075
PM7_Back_Donation_Energy_ev	-1.117375
PM7_Electrophilicity_ev	2.374880439646493
OPENEYE_Name	(~{Z},4~{S})-4-(dimethylcarbamoylamino)-~{N}-[(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]pent-2-enamide
SMILES	C(=CC1C(C2(CC(O1)C)CO2)O)C(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)NC(=O)N(C)C)C)C
Canonical_SMILES	O=C(N[C@@H]1C[C@H](C)[C@@H](O[C@@H]1C)C/C=C(/C=C/[C@H]1O[C@H](C)C[C@@]2([C@@H]1O)OC2)C)/C=C[C@@H](NC(=O)N(C)C)C
InChI	1/C28H45N3O6/c1-17(9-12-24-26(33)28(16-35-28)15-20(4)36-24)8-11-23-18(2)14-22(21(5)37-23)30-25(32)13-10-19(3)29-27(34)31(6)7/h8-10,12-13,18-24,26,33H,11,14-16H2,1-7H3,(H,29,34)(H,30,32)/f/h29-30H
InChI_3D	1S/C28H45N3O6/c1-17(9-12-24-26(33)28(16-35-28)15-20(4)36-24)8-11-23-18(2)14-22(21(5)37-23)30-25(32)13-10-19(3)29-27(34)31(6)7/h8-10,12-13,18-24,26,33H,11,14-16H2,1-7H3,(H,29,34)(H,30,32)/b12-9+,13-10-,17-8+/t18-,19-,20+,21+,22+,23-,24+,26+,28+/m0/s1
AuxInfo	1/1/N:20,21,24,22,23,25,26,5,1,4,27,3,2,9,10,11,6,13,28,16,18,14,17,12,7,15,8,19,30,29,31,32,37,33,34,35,36/E:(6,7)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;s3;s9;s9;s12;s10;s13;s14;s10s11s15;s6;s13;s16;s18;;;;s5s17;s4s24;s7s14;s8s28;s8s25s26;d7;d8;s11s19;s12s16;s17s18;s15;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s30;s37;/rC:.0473,-3.2329,0;-8.3604,-4.338,0;.8123,-2.5889,0;-9.1235,-4.9843,0;-.5425,-4.8615,0;.2225,-4.2175,0;-7.4192,-4.6757,0;-10.3733,-2.9422,0;-4.2387,-5.2583,0;1.5112,.8716,0;2.8796,.5079,0;.5056,-.866,0;-3.2992,-4.9157,0;-5.0089,-4.6205,0;1.5112,-.866,0;.5056,.8716,0;-3.1282,-3.9251,0;-4.8379,-3.63,0;2.0112,0,0;1.1627,-4.558,0;-2.9924,-6.6386,0;-.4336,1.2149,0;-5.0189,-2.6465,0;-11.006,-4.3088,0;-9.0515,-1.8228,0;-10.6818,-1.2378,0;-1.4827,-4.521,0;-10.0648,-4.6465,0;-6.6561,-4.0295,0;-9.727,-3.7053,0;-10.0355,-2.0009,0;-7.241,-5.6597,0;-11.3573,-3.1203,0;2.8852,-.4982,0;;-3.8967,-3.2772,0;3.1557,-1.4645,0;-.4229,-3.0627,0;-8.4495,-3.846,0;1.2824,-2.7592,0;-9.0345,-5.4763,0;-.4549,-5.3538,0;-4.6202,-5.5815,0;-3.9875,-5.6907,0;1.4248,1.3641,0;1.9814,1.0417,0;2.706,.9768,0;3.3715,.5975,0;.0363,-1.0385,0;-2.7992,-4.9144,0;-5.2565,-5.0549,0;1.4244,-1.3584,0;.5928,1.3639,0;-2.878,-3.4922,0;-5.3379,-3.6327,0;1.333,-4.0878,0;.9925,-5.0281,0;1.6329,-4.7282,0;-3.4847,-6.7262,0;-2.5002,-6.5509,0;-2.9048,-7.1308,0;-.262,1.6845,0;-.6053,.7453,0;-.9032,1.3866,0;-4.5272,-2.556,0;-5.5107,-2.737,0;-5.1095,-2.1548,0;-10.8371,-3.8382,0;-11.1749,-4.7794,0;-11.4766,-4.1399,0;-8.9625,-2.3148,0;-9.1406,-1.3308,0;-8.5595,-1.7337,0;-10.3003,-.9147,0;-11.0634,-1.561,0;-11.0049,-.8563,0;-1.3125,-4.0509,0;-1.653,-4.9911,0;-10.2336,-5.1171,0;-6.7451,-3.5375,0;-9.235,-3.6162,0;3.2425,-1.957,0;
Duplicates	CHEMBL5189338
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189338.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189338.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189338.sdf