CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192883 (2535331)

Formula C₂₈H₃₀BrNO₆

MW 556.45

InChIKey CLMCCLOQAGSNDV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.62

logP 3.6026

PSA 105.95

MR 135.609

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.14855

PM7_Total_Energy_ev -6023.13995

PM7_Electronic_Energy_ev -60589.19479

PM7_Dipole_Debye 4.9753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.801

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 463.78

PM7_COSMO_Volue_cubic_ang 590.83

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 9.801

PM7_Energy_Gap_ev 8.803

PM7_Global_Hardness_ev 4.4015

PM7_Global_Softness_ev 0.22719527433829376

PM7_Chemical_Potential_ev -5.3995

PM7_Electronigativity_ev 5.3995

PM7_Back_Donation_Energy_ev -1.100375

PM7_Electrophilicity_ev 3.311893701011019

OPENEYE_Name [(1~{R},2~{S},5~{S},8~{R},9~{S},10~{S},11~{R},18~{R})-9,10-dihydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadec-14-en-18-yl] (~{E})-3-(2-bromo-3-pyridyl)prop-2-enoate

SMILES c1cc(c(nc1)Br)C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56C=CCC(C5C(C4(OC6)O)O)(C)C

Canonical_SMILES O=C(O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23C=CCC([C@H]2[C@@H]1O)(C)C)/C=C/c1cccnc1Br

InChI 1/C28H30BrNO6/c1-15-17-8-9-18-26-12-5-11-25(2,3)20(26)22(33)28(34,35-14-26)27(18,21(15)32)23(17)36-19(31)10-7-16-6-4-13-30-24(16)29/h4-7,10,12-13,17-18,20,22-23,33-34H,1,8-9,11,14H2,2-3H3

InChI_3D 1S/C28H30BrNO6/c1-15-17-8-9-18-26-12-5-11-25(2,3)20(26)22(33)28(34,35-14-26)27(18,21(15)32)23(17)36-19(31)10-7-16-6-4-13-30-24(16)29/h4-7,10,12-13,17-18,20,22-23,33-34H,1,8-9,11,14H2,2-3H3/b10-7+/t17-,18-,20+,22-,23+,26+,27-,28+/m0/s1

AuxInfo 1/0/N:10,27,28,1,6,2,11,15,16,12,14,7,3,17,8,4,18,19,13,20,9,22,21,5,25,23,24,26,36,29,31,30,33,34,32,35/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d8;s4;w11;s12;s6;;s15;;s8s15;s16;;s18;s20;s7s17s19s20;s9s19s21;s14s20;s22s24;s25;s25;d3s5;d9;d13;s17s26;s22;s26;s13s21;s5;s1;s2;s3;s6;s7;s10;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s33;s34;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;4.8516,-4.0524,0;5.6598,-4.6414,0;5.5119,-2.5752,0;5.7184,-3.5537,0;6.1821,-1.833,0;2.3818,-.3797,0;2.3803,-1.3797,0;3.2456,-1.881,0;3.9375,-4.4578,0;4.6397,-6.0412,0;5.5538,-5.6357,0;2.2152,-4.2743,0;4.5175,-2.4693,0;5.6598,-4.6414,0;4.6397,-6.0412,0;4.1095,-3.3822,0;3.8315,-5.4522,0;5.5538,-5.6357,0;4.8516,-4.0524,0;3.8315,-5.4522,0;3.9375,-4.4578,0;2.8707,-5.1752,0;3.0621,-7.024,0;0,2.0104,0;6.6314,-3.9617,0;4.1124,-1.3822,0;3.1293,-3.8689,0;3.3919,-6.3504,0;2.3378,-5.1673,0;3.2442,-2.881,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.9046,-3.5552,0;6.1169,-4.4387,0;6.671,-1.9377,0;6.0283,-1.3573,0;2.8151,-.1303,0;1.9469,-1.6291,0;3.8173,-3.9725,0;3.4387,-4.492,0;4.2795,-6.388,0;4.9187,-6.4561,0;5.6741,-6.1211,0;6.0527,-5.6016,0;2.095,-3.789,0;1.7164,-4.3084,0;4.7682,-2.0366,0;5.2027,-4.8441,0;4.6927,-5.544,0;3.815,-3.7863,0;3.3511,-5.3137,0;3.0092,-4.6947,0;2.7322,-5.6556,0;2.3902,-5.0366,0;2.613,-6.8041,0;3.5112,-7.2438,0;2.8423,-7.473,0;3.6709,-6.7653,0;1.9337,-4.8728,0;

Duplicates CHEMBL5192883

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192883.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192883.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192883.sdf

Formula	C₂₈H₃₀BrNO₆
MW	556.45
InChIKey	CLMCCLOQAGSNDV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.62
logP	3.6026
PSA	105.95
MR	135.609
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.14855
PM7_Total_Energy_ev	-6023.13995
PM7_Electronic_Energy_ev	-60589.19479
PM7_Dipole_Debye	4.9753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.801
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	463.78
PM7_COSMO_Volue_cubic_ang	590.83
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	9.801
PM7_Energy_Gap_ev	8.803
PM7_Global_Hardness_ev	4.4015
PM7_Global_Softness_ev	0.22719527433829376
PM7_Chemical_Potential_ev	-5.3995
PM7_Electronigativity_ev	5.3995
PM7_Back_Donation_Energy_ev	-1.100375
PM7_Electrophilicity_ev	3.311893701011019
OPENEYE_Name	[(1~{R},2~{S},5~{S},8~{R},9~{S},10~{S},11~{R},18~{R})-9,10-dihydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadec-14-en-18-yl] (~{E})-3-(2-bromo-3-pyridyl)prop-2-enoate
SMILES	c1cc(c(nc1)Br)C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56C=CCC(C5C(C4(OC6)O)O)(C)C
Canonical_SMILES	O=C(O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23C=CCC([C@H]2[C@@H]1O)(C)C)/C=C/c1cccnc1Br
InChI	1/C28H30BrNO6/c1-15-17-8-9-18-26-12-5-11-25(2,3)20(26)22(33)28(34,35-14-26)27(18,21(15)32)23(17)36-19(31)10-7-16-6-4-13-30-24(16)29/h4-7,10,12-13,17-18,20,22-23,33-34H,1,8-9,11,14H2,2-3H3
InChI_3D	1S/C28H30BrNO6/c1-15-17-8-9-18-26-12-5-11-25(2,3)20(26)22(33)28(34,35-14-26)27(18,21(15)32)23(17)36-19(31)10-7-16-6-4-13-30-24(16)29/h4-7,10,12-13,17-18,20,22-23,33-34H,1,8-9,11,14H2,2-3H3/b10-7+/t17-,18-,20+,22-,23+,26+,27-,28+/m0/s1
AuxInfo	1/0/N:10,27,28,1,6,2,11,15,16,12,14,7,3,17,8,4,18,19,13,20,9,22,21,5,25,23,24,26,36,29,31,30,33,34,32,35/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d8;s4;w11;s12;s6;;s15;;s8s15;s16;;s18;s20;s7s17s19s20;s9s19s21;s14s20;s22s24;s25;s25;d3s5;d9;d13;s17s26;s22;s26;s13s21;s5;s1;s2;s3;s6;s7;s10;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s33;s34;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;4.8516,-4.0524,0;5.6598,-4.6414,0;5.5119,-2.5752,0;5.7184,-3.5537,0;6.1821,-1.833,0;2.3818,-.3797,0;2.3803,-1.3797,0;3.2456,-1.881,0;3.9375,-4.4578,0;4.6397,-6.0412,0;5.5538,-5.6357,0;2.2152,-4.2743,0;4.5175,-2.4693,0;5.6598,-4.6414,0;4.6397,-6.0412,0;4.1095,-3.3822,0;3.8315,-5.4522,0;5.5538,-5.6357,0;4.8516,-4.0524,0;3.8315,-5.4522,0;3.9375,-4.4578,0;2.8707,-5.1752,0;3.0621,-7.024,0;0,2.0104,0;6.6314,-3.9617,0;4.1124,-1.3822,0;3.1293,-3.8689,0;3.3919,-6.3504,0;2.3378,-5.1673,0;3.2442,-2.881,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.9046,-3.5552,0;6.1169,-4.4387,0;6.671,-1.9377,0;6.0283,-1.3573,0;2.8151,-.1303,0;1.9469,-1.6291,0;3.8173,-3.9725,0;3.4387,-4.492,0;4.2795,-6.388,0;4.9187,-6.4561,0;5.6741,-6.1211,0;6.0527,-5.6016,0;2.095,-3.789,0;1.7164,-4.3084,0;4.7682,-2.0366,0;5.2027,-4.8441,0;4.6927,-5.544,0;3.815,-3.7863,0;3.3511,-5.3137,0;3.0092,-4.6947,0;2.7322,-5.6556,0;2.3902,-5.0366,0;2.613,-6.8041,0;3.5112,-7.2438,0;2.8423,-7.473,0;3.6709,-6.7653,0;1.9337,-4.8728,0;
Duplicates	CHEMBL5192883
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192883.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192883.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192883.sdf