CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196800 (2539631)

Formula C₂₈H₃₃NO₆

MW 479.57

InChIKey KOQSZWQYZSBQDS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 73

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 0

XLogP3 0

XLogP 3.41

logP 3.0641

PSA 105.95

MR 128.383

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.91881

PM7_Total_Energy_ev -5841.81501

PM7_Electronic_Energy_ev -59199.50044

PM7_Dipole_Debye 6.22532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.776

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 444.82

PM7_COSMO_Volue_cubic_ang 567.83

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 9.776

PM7_Energy_Gap_ev 8.784

PM7_Global_Hardness_ev 4.392

PM7_Global_Softness_ev 0.22768670309653916

PM7_Chemical_Potential_ev -5.384

PM7_Electronigativity_ev 5.384

PM7_Back_Donation_Energy_ev -1.098

PM7_Electrophilicity_ev 3.3000291438979965

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}]octadecan-18-yl] (~{E})-3-(4-pyridyl)prop-2-enoate

SMILES c1cnccc1C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56CCCC(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@@]23CCCC([C@H]2[C@@H]1O)(C)C)/C=C/c1ccncc1

InChI 1/C28H33NO6/c1-16-18-6-7-19-26-12-4-11-25(2,3)21(26)23(32)28(33,34-15-26)27(19,22(16)31)24(18)35-20(30)8-5-17-9-13-29-14-10-17/h5,8-10,13-14,18-19,21,23-24,32-33H,1,4,6-7,11-12,15H2,2-3H3

InChI_3D 1S/C28H33NO6/c1-16-18-6-7-19-26-12-4-11-25(2,3)21(26)23(32)28(33,34-15-26)27(19,22(16)31)24(18)35-20(30)8-5-17-9-13-29-14-10-17/h5,8-10,13-14,18-19,21,23-24,32-33H,1,4,6-7,11-12,15H2,2-3H3/b8-5+/t18-,19-,21+,23-,24+,26+,27-,28+/m0/s1

AuxInfo 1/0/N:8,27,28,12,9,13,14,10,1,2,16,15,3,4,17,6,5,18,19,11,20,7,22,21,25,24,23,26,29,31,30,33,34,32,35/E:(2,3)(9,10)(13,14)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;d6;s5;w9;s10;;;s13;s12;s12;;s6s13;s14;;s18;s20;s7s19s21;s15s17s19s20;s16s20;s22s23;s25;s25;s3d4;d7;d11;s17s26;s22;s26;s11s21;s1;s2;s3;s4;s8;s8;s9;s10;s12;s12;s13;s13;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,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.3308,-5.559,0;1.0739,-6.2281,0;-.6474,-5.7669,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;2.6445,-4.1458,0;2.0408,-3.4834,0;2.7938,-4.1414,0;2.749,-5.1404,0;3.4535,-3.5581,0;2.4354,-2.1568,0;.7375,-4.6455,0;2.749,-5.1404,0;4.4715,-4.9593,0;1.7321,-4.75,0;4.367,-3.9648,0;1.94,-5.7281,0;3.6625,-5.5471,0;4.367,-3.9648,0;3.4535,-3.5581,0;4.7904,-2.2668,0;6.1128,-4.0869,0;0,2.0104,0;.9694,-7.2227,0;0,-3,0;3.3489,-2.5635,0;4.6089,-2.9945,0;3.558,-4.5526,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8019,-6.2425,0;-.9819,-5.3954,0;-.433,-1.25,0;1.299,-1.25,0;2.1638,-4.2837,0;2.4253,-3.6964,0;1.8443,-3.0237,0;2.4453,-3.1895,0;3.0308,-3.7011,0;3.2758,-4.2744,0;2.628,-5.6255,0;2.2502,-5.1055,0;3.0938,-3.2107,0;3.7331,-3.1435,0;2.0757,-1.8095,0;2.715,-1.7423,0;.4142,-4.2641,0;2.8012,-5.6376,0;4.9283,-5.1627,0;2.2293,-4.6977,0;4.8658,-3.9997,0;4.3052,-2.1458,0;5.2755,-2.3877,0;4.9113,-1.7816,0;6.1476,-3.5881,0;6.0779,-4.5856,0;6.6115,-4.1217,0;5.0896,-2.8567,0;4.0148,-4.7559,0;

Duplicates CHEMBL5196800

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196800.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196800.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196800.sdf

Formula	C₂₈H₃₃NO₆
MW	479.57
InChIKey	KOQSZWQYZSBQDS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	73
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	0
XLogP3	0
XLogP	3.41
logP	3.0641
PSA	105.95
MR	128.383
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.91881
PM7_Total_Energy_ev	-5841.81501
PM7_Electronic_Energy_ev	-59199.50044
PM7_Dipole_Debye	6.22532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.776
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	444.82
PM7_COSMO_Volue_cubic_ang	567.83
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	9.776
PM7_Energy_Gap_ev	8.784
PM7_Global_Hardness_ev	4.392
PM7_Global_Softness_ev	0.22768670309653916
PM7_Chemical_Potential_ev	-5.384
PM7_Electronigativity_ev	5.384
PM7_Back_Donation_Energy_ev	-1.098
PM7_Electrophilicity_ev	3.3000291438979965
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}]octadecan-18-yl] (~{E})-3-(4-pyridyl)prop-2-enoate
SMILES	c1cnccc1C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56CCCC(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@@]23CCCC([C@H]2[C@@H]1O)(C)C)/C=C/c1ccncc1
InChI	1/C28H33NO6/c1-16-18-6-7-19-26-12-4-11-25(2,3)21(26)23(32)28(33,34-15-26)27(19,22(16)31)24(18)35-20(30)8-5-17-9-13-29-14-10-17/h5,8-10,13-14,18-19,21,23-24,32-33H,1,4,6-7,11-12,15H2,2-3H3
InChI_3D	1S/C28H33NO6/c1-16-18-6-7-19-26-12-4-11-25(2,3)21(26)23(32)28(33,34-15-26)27(19,22(16)31)24(18)35-20(30)8-5-17-9-13-29-14-10-17/h5,8-10,13-14,18-19,21,23-24,32-33H,1,4,6-7,11-12,15H2,2-3H3/b8-5+/t18-,19-,21+,23-,24+,26+,27-,28+/m0/s1
AuxInfo	1/0/N:8,27,28,12,9,13,14,10,1,2,16,15,3,4,17,6,5,18,19,11,20,7,22,21,25,24,23,26,29,31,30,33,34,32,35/E:(2,3)(9,10)(13,14)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;d6;s5;w9;s10;;;s13;s12;s12;;s6s13;s14;;s18;s20;s7s19s21;s15s17s19s20;s16s20;s22s23;s25;s25;s3d4;d7;d11;s17s26;s22;s26;s11s21;s1;s2;s3;s4;s8;s8;s9;s10;s12;s12;s13;s13;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,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.3308,-5.559,0;1.0739,-6.2281,0;-.6474,-5.7669,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;2.6445,-4.1458,0;2.0408,-3.4834,0;2.7938,-4.1414,0;2.749,-5.1404,0;3.4535,-3.5581,0;2.4354,-2.1568,0;.7375,-4.6455,0;2.749,-5.1404,0;4.4715,-4.9593,0;1.7321,-4.75,0;4.367,-3.9648,0;1.94,-5.7281,0;3.6625,-5.5471,0;4.367,-3.9648,0;3.4535,-3.5581,0;4.7904,-2.2668,0;6.1128,-4.0869,0;0,2.0104,0;.9694,-7.2227,0;0,-3,0;3.3489,-2.5635,0;4.6089,-2.9945,0;3.558,-4.5526,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8019,-6.2425,0;-.9819,-5.3954,0;-.433,-1.25,0;1.299,-1.25,0;2.1638,-4.2837,0;2.4253,-3.6964,0;1.8443,-3.0237,0;2.4453,-3.1895,0;3.0308,-3.7011,0;3.2758,-4.2744,0;2.628,-5.6255,0;2.2502,-5.1055,0;3.0938,-3.2107,0;3.7331,-3.1435,0;2.0757,-1.8095,0;2.715,-1.7423,0;.4142,-4.2641,0;2.8012,-5.6376,0;4.9283,-5.1627,0;2.2293,-4.6977,0;4.8658,-3.9997,0;4.3052,-2.1458,0;5.2755,-2.3877,0;4.9113,-1.7816,0;6.1476,-3.5881,0;6.0779,-4.5856,0;6.6115,-4.1217,0;5.0896,-2.8567,0;4.0148,-4.7559,0;
Duplicates	CHEMBL5196800
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196800.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196800.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196800.sdf