CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194640 (2537267)

Formula C₂₉H₄₂N₂O₇

MW 530.66

InChIKey XRWUNAKGNOBGOT-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 9

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.39

logP 3.66718

PSA 130.41

MR 142.244

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.73244

PM7_Total_Energy_ev -6567.14631

PM7_Electronic_Energy_ev -62327.29784

PM7_Dipole_Debye 4.12205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 566.72

PM7_COSMO_Volue_cubic_ang 692.07

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 9.044

PM7_Global_Hardness_ev 4.522

PM7_Global_Softness_ev 0.22114108801415303

PM7_Chemical_Potential_ev -4.88

PM7_Electronigativity_ev 4.88

PM7_Back_Donation_Energy_ev -1.1305

PM7_Electrophilicity_ev 2.633171163202123

OPENEYE_Name [(~{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})-7-(2-cyanoethyl)-4-hydroxy-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] acetate

SMILES C(#N)CCC1CC2(CO2)C(C(O1)C=CC(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)OC(=O)C)C)C)O

Canonical_SMILES N#CCC[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](OC(=O)C)C)/C)[C@H]([C@@]2(C1)CO2)O

InChI 1/C29H42N2O7/c1-18(9-12-26-28(34)29(17-35-29)16-23(38-26)7-6-14-30)8-11-25-19(2)15-24(21(4)37-25)31-27(33)13-10-20(3)36-22(5)32/h8-10,12-13,19-21,23-26,28,34H,6-7,11,15-17H2,1-5H3,(H,31,33)/f/h31H

InChI_3D 1S/C29H42N2O7/c1-18(9-12-26-28(34)29(17-35-29)16-23(38-26)7-6-14-30)8-11-25-19(2)15-24(21(4)37-25)31-27(33)13-10-20(3)36-22(5)32/h8-10,12-13,19-21,23-26,28,34H,6-7,11,15-17H2,1-5H3,(H,31,33)/b12-9+,13-10-,18-8+/t19-,20-,21+,23+,24+,25-,26+,28+,29+/m0/s1

AuxInfo 1/1/N:21,23,25,24,22,26,28,6,2,5,27,4,3,1,10,11,12,7,14,29,19,9,17,15,18,13,8,16,20,30,31,33,32,37,34,38,36,35/F:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w2;w3;;s2w6;s3;;;;;s4;s10;s10;s13;s11;s14;s15;s11s12s16;s7;s9;s14;s19;;s1;s6s18;s17s26;s5s25;t1;s8s15;d8;d9;s12s20;s13s17;s18s19;s16;s9s29;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s37;/rC:-3.0165,2.159,0;.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;-11.3865,-5.7659,0;-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;-11.7242,-6.7071,0;-2.9924,-6.6386,0;-5.0189,-2.6465,0;-11.006,-4.3088,0;-2.0773,1.8157,0;-1.4827,-4.521,0;-1.138,1.4724,0;-10.0648,-4.6465,0;-3.9557,2.5023,0;-6.6561,-4.0295,0;-7.241,-5.6597,0;-12.0328,-5.0028,0;2.8852,-.4982,0;;-3.8967,-3.2772,0;3.1557,-1.4645,0;-10.4025,-5.5878,0;-.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;-12.1949,-6.5383,0;-11.2536,-6.876,0;-11.8931,-7.1777,0;-3.4847,-6.7262,0;-2.5002,-6.5509,0;-2.9048,-7.1308,0;-4.5272,-2.556,0;-5.5107,-2.737,0;-5.1095,-2.1548,0;-11.1749,-4.7794,0;-10.8371,-3.8382,0;-11.4766,-4.1399,0;-1.9056,2.2853,0;-2.2489,1.3461,0;-1.3125,-4.0509,0;-1.653,-4.9911,0;-1.3097,1.0028,0;-.9664,1.942,0;-9.8959,-4.1759,0;-6.7451,-3.5375,0;3.2425,-1.957,0;

Duplicates CHEMBL5194640

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194640.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194640.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194640.sdf

Formula	C₂₉H₄₂N₂O₇
MW	530.66
InChIKey	XRWUNAKGNOBGOT-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	9
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.39
logP	3.66718
PSA	130.41
MR	142.244
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.73244
PM7_Total_Energy_ev	-6567.14631
PM7_Electronic_Energy_ev	-62327.29784
PM7_Dipole_Debye	4.12205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	566.72
PM7_COSMO_Volue_cubic_ang	692.07
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	9.044
PM7_Global_Hardness_ev	4.522
PM7_Global_Softness_ev	0.22114108801415303
PM7_Chemical_Potential_ev	-4.88
PM7_Electronigativity_ev	4.88
PM7_Back_Donation_Energy_ev	-1.1305
PM7_Electrophilicity_ev	2.633171163202123
OPENEYE_Name	[(~{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})-7-(2-cyanoethyl)-4-hydroxy-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] acetate
SMILES	C(#N)CCC1CC2(CO2)C(C(O1)C=CC(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)OC(=O)C)C)C)O
Canonical_SMILES	N#CCC[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](OC(=O)C)C)/C)[C@H]([C@@]2(C1)CO2)O
InChI	1/C29H42N2O7/c1-18(9-12-26-28(34)29(17-35-29)16-23(38-26)7-6-14-30)8-11-25-19(2)15-24(21(4)37-25)31-27(33)13-10-20(3)36-22(5)32/h8-10,12-13,19-21,23-26,28,34H,6-7,11,15-17H2,1-5H3,(H,31,33)/f/h31H
InChI_3D	1S/C29H42N2O7/c1-18(9-12-26-28(34)29(17-35-29)16-23(38-26)7-6-14-30)8-11-25-19(2)15-24(21(4)37-25)31-27(33)13-10-20(3)36-22(5)32/h8-10,12-13,19-21,23-26,28,34H,6-7,11,15-17H2,1-5H3,(H,31,33)/b12-9+,13-10-,18-8+/t19-,20-,21+,23+,24+,25-,26+,28+,29+/m0/s1
AuxInfo	1/1/N:21,23,25,24,22,26,28,6,2,5,27,4,3,1,10,11,12,7,14,29,19,9,17,15,18,13,8,16,20,30,31,33,32,37,34,38,36,35/F:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w2;w3;;s2w6;s3;;;;;s4;s10;s10;s13;s11;s14;s15;s11s12s16;s7;s9;s14;s19;;s1;s6s18;s17s26;s5s25;t1;s8s15;d8;d9;s12s20;s13s17;s18s19;s16;s9s29;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s37;/rC:-3.0165,2.159,0;.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;-11.3865,-5.7659,0;-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;-11.7242,-6.7071,0;-2.9924,-6.6386,0;-5.0189,-2.6465,0;-11.006,-4.3088,0;-2.0773,1.8157,0;-1.4827,-4.521,0;-1.138,1.4724,0;-10.0648,-4.6465,0;-3.9557,2.5023,0;-6.6561,-4.0295,0;-7.241,-5.6597,0;-12.0328,-5.0028,0;2.8852,-.4982,0;;-3.8967,-3.2772,0;3.1557,-1.4645,0;-10.4025,-5.5878,0;-.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;-12.1949,-6.5383,0;-11.2536,-6.876,0;-11.8931,-7.1777,0;-3.4847,-6.7262,0;-2.5002,-6.5509,0;-2.9048,-7.1308,0;-4.5272,-2.556,0;-5.5107,-2.737,0;-5.1095,-2.1548,0;-11.1749,-4.7794,0;-10.8371,-3.8382,0;-11.4766,-4.1399,0;-1.9056,2.2853,0;-2.2489,1.3461,0;-1.3125,-4.0509,0;-1.653,-4.9911,0;-1.3097,1.0028,0;-.9664,1.942,0;-9.8959,-4.1759,0;-6.7451,-3.5375,0;3.2425,-1.957,0;
Duplicates	CHEMBL5194640
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194640.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194640.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194640.sdf