CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9670 (4440)

Formula C₃₀H₄₁FO₇

MW 532.65

InChIKey TZIZWYVVGLXXFV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.01

logP 4.4059

PSA 99.13

MR 139.208

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.57341

PM7_Total_Energy_ev -6772.13595

PM7_Electronic_Energy_ev -71300.84255

PM7_Dipole_Debye 5.69863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.844

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 489.46

PM7_COSMO_Volue_cubic_ang 654.4

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 9.844

PM7_Energy_Gap_ev 9.322

PM7_Global_Hardness_ev 4.661

PM7_Global_Softness_ev 0.21454623471358078

PM7_Chemical_Potential_ev -5.183

PM7_Electronigativity_ev 5.183

PM7_Back_Donation_Energy_ev -1.16525

PM7_Electrophilicity_ev 2.8817302081098477

OPENEYE_Name [2-[(1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{R},13~{S})-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxo-ethyl] 3,3-dimethylbutanoate

SMILES C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC5C4(OC(O5)(C)C)C(=O)COC(=O)CC(C)(C)C)C)O)F)C

Canonical_SMILES O=C(CC(C)(C)C)OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)(C)C

InChI 1/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3

InChI_3D 1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1

AuxInfo 1/0/N:25,26,27,23,24,21,22,8,9,1,3,2,10,11,29,28,4,5,12,13,15,6,14,7,30,20,16,18,19,17,38,31,36,32,33,37,34,35/E:(1,2,3)(4,5)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s9;s10s12;s10;s11;s3s4;s6s14;s11s13s17;s12s15s16;;s16;s18;s20;s20;;;;s6;s7;s25s26s27s29;d5;d6;d7;s14s20;s17s20;s15;s7s28;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s36;/rC:0,1.0111,0;.8679,-.4977,0;.8679,1.5136,0;1.7371,0,0;;4.2744,4.2502,0;4.496,6.8866,0;2.6038,-.4989,0;3.4748,.0023,0;5.311,1.1991,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5085,0;5.899,2.0186,0;2.5967,2.5197,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;2.6012,1.5124,0;6.8602,3.3411,0;.8686,.5076,0;4.4476,3.5148,0;7.0682,4.3192,0;8.6006,3.158,0;1.5129,6.5683,0;2.4012,7.6688,0;2.6134,5.6801,0;4.6797,5.1643,0;3.5016,6.7805,0;2.5073,6.6744,0;-.8653,-.5013,0;3.2801,4.1441,0;4.9013,7.8008,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;5.085,6.0785,0;2.6042,.5124,0;-.4332,1.2608,0;.8677,-.9977,0;.8691,2.0136,0;2.925,-.8821,0;2.2826,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;5.7453,.9513,0;5.1096,.7415,0;3.1536,3.4073,0;3.7963,3.4062,0;3.0427,.7574,0;3.9145,1.7581,0;6.194,1.6149,0;2.1045,2.4318,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.9503,3.5665,0;4.9449,3.4631,0;4.4993,4.0122,0;6.5791,4.4232,0;7.5572,4.2153,0;7.1722,4.8083,0;8.6529,3.6552,0;8.5483,2.6607,0;9.0978,3.1056,0;1.566,6.0712,0;1.4599,7.0655,0;1.0157,6.5153,0;1.904,7.6157,0;2.8984,7.7218,0;2.3481,8.166,0;3.1105,5.7331,0;2.1162,5.627,0;2.6664,5.1829,0;4.2227,5.367,0;5.1368,4.9617,0;3.4486,7.2777,0;3.5547,6.2833,0;1.5058,4.251,0;

Duplicates ChEBI9670

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9670.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9670.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9670.sdf

Formula	C₃₀H₄₁FO₇
MW	532.65
InChIKey	TZIZWYVVGLXXFV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.01
logP	4.4059
PSA	99.13
MR	139.208
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.57341
PM7_Total_Energy_ev	-6772.13595
PM7_Electronic_Energy_ev	-71300.84255
PM7_Dipole_Debye	5.69863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.844
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	489.46
PM7_COSMO_Volue_cubic_ang	654.4
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	9.844
PM7_Energy_Gap_ev	9.322
PM7_Global_Hardness_ev	4.661
PM7_Global_Softness_ev	0.21454623471358078
PM7_Chemical_Potential_ev	-5.183
PM7_Electronigativity_ev	5.183
PM7_Back_Donation_Energy_ev	-1.16525
PM7_Electrophilicity_ev	2.8817302081098477
OPENEYE_Name	[2-[(1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{R},13~{S})-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxo-ethyl] 3,3-dimethylbutanoate
SMILES	C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC5C4(OC(O5)(C)C)C(=O)COC(=O)CC(C)(C)C)C)O)F)C
Canonical_SMILES	O=C(CC(C)(C)C)OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)(C)C
InChI	1/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3
InChI_3D	1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1
AuxInfo	1/0/N:25,26,27,23,24,21,22,8,9,1,3,2,10,11,29,28,4,5,12,13,15,6,14,7,30,20,16,18,19,17,38,31,36,32,33,37,34,35/E:(1,2,3)(4,5)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s9;s10s12;s10;s11;s3s4;s6s14;s11s13s17;s12s15s16;;s16;s18;s20;s20;;;;s6;s7;s25s26s27s29;d5;d6;d7;s14s20;s17s20;s15;s7s28;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s36;/rC:0,1.0111,0;.8679,-.4977,0;.8679,1.5136,0;1.7371,0,0;;4.2744,4.2502,0;4.496,6.8866,0;2.6038,-.4989,0;3.4748,.0023,0;5.311,1.1991,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5085,0;5.899,2.0186,0;2.5967,2.5197,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;2.6012,1.5124,0;6.8602,3.3411,0;.8686,.5076,0;4.4476,3.5148,0;7.0682,4.3192,0;8.6006,3.158,0;1.5129,6.5683,0;2.4012,7.6688,0;2.6134,5.6801,0;4.6797,5.1643,0;3.5016,6.7805,0;2.5073,6.6744,0;-.8653,-.5013,0;3.2801,4.1441,0;4.9013,7.8008,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;5.085,6.0785,0;2.6042,.5124,0;-.4332,1.2608,0;.8677,-.9977,0;.8691,2.0136,0;2.925,-.8821,0;2.2826,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;5.7453,.9513,0;5.1096,.7415,0;3.1536,3.4073,0;3.7963,3.4062,0;3.0427,.7574,0;3.9145,1.7581,0;6.194,1.6149,0;2.1045,2.4318,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.9503,3.5665,0;4.9449,3.4631,0;4.4993,4.0122,0;6.5791,4.4232,0;7.5572,4.2153,0;7.1722,4.8083,0;8.6529,3.6552,0;8.5483,2.6607,0;9.0978,3.1056,0;1.566,6.0712,0;1.4599,7.0655,0;1.0157,6.5153,0;1.904,7.6157,0;2.8984,7.7218,0;2.3481,8.166,0;3.1105,5.7331,0;2.1162,5.627,0;2.6664,5.1829,0;4.2227,5.367,0;5.1368,4.9617,0;3.4486,7.2777,0;3.5547,6.2833,0;1.5058,4.251,0;
Duplicates	ChEBI9670
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9670.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9670.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9670.sdf