CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192436 (2534815)

Formula C₂₉H₂₉FO₇

MW 508.54

InChIKey DHKOFTKZUNATRR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 8

Number_Bonds 73

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.08

logP 3.5065

PSA 90.19

MR 127.845

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.95923

PM7_Total_Energy_ev -6481.9228

PM7_Electronic_Energy_ev -61316.52234

PM7_Dipole_Debye 5.15732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.877

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 466.89

PM7_COSMO_Volue_cubic_ang 583.37

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 9.877

PM7_Energy_Gap_ev 8.867

PM7_Global_Hardness_ev 4.4335

PM7_Global_Softness_ev 0.22555543024698319

PM7_Chemical_Potential_ev -5.4435

PM7_Electronigativity_ev 5.4435

PM7_Back_Donation_Energy_ev -1.108375

PM7_Electrophilicity_ev 3.3417945471974737

OPENEYE_Name [(1~{S},2~{S},4~{S},5~{S},7~{S},8~{R},9~{R},11~{S},13~{S})-7-isopropyl-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-8-yl] (~{E})-3-(2-fluorophenyl)prop-2-enoate

SMILES c1ccc(c(c1)C=CC(=O)OC2C34C(O3)CC5C6=C(C(=O)OC6)CCC5(C47C(O7)C8C2(O8)C(C)C)C)F

Canonical_SMILES O=C(O[C@@H]1[C@]2(O[C@H]2[C@H]2[C@@]3([C@@]41O[C@H]4C[C@@H]1[C@]3(C)CCC3=C1COC3=O)O2)C(C)C)/C=C/c1ccccc1F

InChI 1/C29H29FO7/c1-14(2)27-22(36-27)23-29(37-23)26(3)11-10-16-17(13-33-24(16)32)18(26)12-20-28(29,35-20)25(27)34-21(31)9-8-15-6-4-5-7-19(15)30/h4-9,14,18,20,22-23,25H,10-13H2,1-3H3

InChI_3D 1S/C29H29FO7/c1-14(2)27-22(36-27)23-29(37-23)26(3)11-10-16-17(13-33-24(16)32)18(26)12-20-28(29,35-20)25(27)34-21(31)9-8-15-6-4-5-7-19(15)30/h4-9,14,18,20,22-23,25H,10-13H2,1-3H3/b9-8+/t18-,20-,22-,23-,25+,26-,27-,28+,29+/m0/s1

AuxInfo 1/0/N:27,28,26,1,2,3,4,10,11,13,15,16,14,29,5,7,8,17,6,18,12,20,19,9,21,22,25,23,24,37,31,30,32,36,33,35,34/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s5;w10;s11;s7;s8;s13;;s8s16;s16;;s19;;s15s17;s18s21;s19s22s23;s20s21;s22;;;s25s27s28;d9;d12;s9s14;s18s23;s19s24;s20s25;s12s21;s6;s1;s2;s3;s4;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.9092,9.3785,0;1.5644,8.4399,0;1.123,9.9965,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;2.8945,9.5493,0;.5651,8.4777,0;3.535,8.7813,0;1.8601,6.7332,0;2.2049,7.6719,0;2.5007,5.9653,0;4.8161,7.2455,0;5.4566,6.4775,0;4.1265,5.3681,0;3.1903,7.8427,0;3.486,6.136,0;3.8308,7.0747,0;5.1118,5.5388,0;2.5497,8.6106,0;6.3959,3.9853,0;5.5814,2.8292,0;5.4106,3.8145,0;1.1609,10.9958,0;3.47,2.995,0;.2923,9.4398,0;3.1412,5.1974,0;4.1756,8.0134,0;6.0971,5.7096,0;2.6084,4.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;1.3057,3.2514,0;3.3283,9.798,0;2.7249,10.0196,0;.0725,8.3923,0;.5985,7.9788,0;3.9673,8.5301,0;3.8576,9.1634,0;1.4279,6.9845,0;1.5376,6.3512,0;2.5252,7.2879,0;2.1167,5.645,0;5.2001,7.5657,0;5.8406,6.7978,0;4.2961,4.8978,0;2.9337,8.9309,0;2.1658,8.2903,0;2.2295,8.9946,0;6.4813,3.4926,0;6.3106,4.4779,0;6.8886,4.0707,0;6.074,2.9146,0;5.6667,2.3366,0;5.0887,2.7439,0;4.918,3.7292,0;

Duplicates CHEMBL5192436

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192436.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192436.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192436.sdf

Formula	C₂₉H₂₉FO₇
MW	508.54
InChIKey	DHKOFTKZUNATRR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	8
Number_Bonds	73
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.08
logP	3.5065
PSA	90.19
MR	127.845
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.95923
PM7_Total_Energy_ev	-6481.9228
PM7_Electronic_Energy_ev	-61316.52234
PM7_Dipole_Debye	5.15732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.877
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	466.89
PM7_COSMO_Volue_cubic_ang	583.37
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	9.877
PM7_Energy_Gap_ev	8.867
PM7_Global_Hardness_ev	4.4335
PM7_Global_Softness_ev	0.22555543024698319
PM7_Chemical_Potential_ev	-5.4435
PM7_Electronigativity_ev	5.4435
PM7_Back_Donation_Energy_ev	-1.108375
PM7_Electrophilicity_ev	3.3417945471974737
OPENEYE_Name	[(1~{S},2~{S},4~{S},5~{S},7~{S},8~{R},9~{R},11~{S},13~{S})-7-isopropyl-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-8-yl] (~{E})-3-(2-fluorophenyl)prop-2-enoate
SMILES	c1ccc(c(c1)C=CC(=O)OC2C34C(O3)CC5C6=C(C(=O)OC6)CCC5(C47C(O7)C8C2(O8)C(C)C)C)F
Canonical_SMILES	O=C(O[C@@H]1[C@]2(O[C@H]2[C@H]2[C@@]3([C@@]41O[C@H]4C[C@@H]1[C@]3(C)CCC3=C1COC3=O)O2)C(C)C)/C=C/c1ccccc1F
InChI	1/C29H29FO7/c1-14(2)27-22(36-27)23-29(37-23)26(3)11-10-16-17(13-33-24(16)32)18(26)12-20-28(29,35-20)25(27)34-21(31)9-8-15-6-4-5-7-19(15)30/h4-9,14,18,20,22-23,25H,10-13H2,1-3H3
InChI_3D	1S/C29H29FO7/c1-14(2)27-22(36-27)23-29(37-23)26(3)11-10-16-17(13-33-24(16)32)18(26)12-20-28(29,35-20)25(27)34-21(31)9-8-15-6-4-5-7-19(15)30/h4-9,14,18,20,22-23,25H,10-13H2,1-3H3/b9-8+/t18-,20-,22-,23-,25+,26-,27-,28+,29+/m0/s1
AuxInfo	1/0/N:27,28,26,1,2,3,4,10,11,13,15,16,14,29,5,7,8,17,6,18,12,20,19,9,21,22,25,23,24,37,31,30,32,36,33,35,34/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s5;w10;s11;s7;s8;s13;;s8s16;s16;;s19;;s15s17;s18s21;s19s22s23;s20s21;s22;;;s25s27s28;d9;d12;s9s14;s18s23;s19s24;s20s25;s12s21;s6;s1;s2;s3;s4;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.9092,9.3785,0;1.5644,8.4399,0;1.123,9.9965,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;2.8945,9.5493,0;.5651,8.4777,0;3.535,8.7813,0;1.8601,6.7332,0;2.2049,7.6719,0;2.5007,5.9653,0;4.8161,7.2455,0;5.4566,6.4775,0;4.1265,5.3681,0;3.1903,7.8427,0;3.486,6.136,0;3.8308,7.0747,0;5.1118,5.5388,0;2.5497,8.6106,0;6.3959,3.9853,0;5.5814,2.8292,0;5.4106,3.8145,0;1.1609,10.9958,0;3.47,2.995,0;.2923,9.4398,0;3.1412,5.1974,0;4.1756,8.0134,0;6.0971,5.7096,0;2.6084,4.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;1.3057,3.2514,0;3.3283,9.798,0;2.7249,10.0196,0;.0725,8.3923,0;.5985,7.9788,0;3.9673,8.5301,0;3.8576,9.1634,0;1.4279,6.9845,0;1.5376,6.3512,0;2.5252,7.2879,0;2.1167,5.645,0;5.2001,7.5657,0;5.8406,6.7978,0;4.2961,4.8978,0;2.9337,8.9309,0;2.1658,8.2903,0;2.2295,8.9946,0;6.4813,3.4926,0;6.3106,4.4779,0;6.8886,4.0707,0;6.074,2.9146,0;5.6667,2.3366,0;5.0887,2.7439,0;4.918,3.7292,0;
Duplicates	CHEMBL5192436
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192436.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192436.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192436.sdf