CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13664 (11436)

Formula C₂₉H₃₈ClFO₈

MW 569.07

InChIKey QNXUUBBKHBYRFW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.69

logP 3.9628

PSA 108.36

MR 140.542

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -384.68484

PM7_Total_Energy_ev -7170.25064

PM7_Electronic_Energy_ev -73884.48382

PM7_Dipole_Debye 7.77357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 510.17

PM7_COSMO_Volue_cubic_ang 661.1

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 8.474

PM7_Global_Hardness_ev 4.237

PM7_Global_Softness_ev 0.23601604909133822

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -1.05925

PM7_Electrophilicity_ev 2.7552777908897803

OPENEYE_Name [2-[(1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{R},13~{S})-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-16,18-dien-8-yl]-2-oxo-ethyl] acetate

SMILES C1=C(CCC2(C1=C(CC3C2(C(CC4(C3CC5C4(OC(O5)(C)C)C(=O)COC(=O)C)C)O)F)C=O)C)OCCCl

Canonical_SMILES ClCCOC1=CC2=C(C=O)C[C@@H]3[C@]([C@]2(CC1)C)(F)[C@@H](O)C[C@]1([C@H]3C[C@@H]2[C@]1(OC(O2)(C)C)C(=O)COC(=O)C)C

InChI 1/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3

InChI_3D 1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21-,22-,24+,26-,27-,28-,29+/m0/s1

AuxInfo 1/0/N:22,25,26,23,24,9,10,29,28,8,1,11,12,5,27,7,3,4,2,14,13,16,6,15,21,17,19,20,18,39,38,30,32,35,31,36,37,33,34/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s3;;;s3;s4;s9;;;s8;s11s13;s11;s12;s2s10;s6s15;s12s14s18;s13s16s17;;s7;s17;s19;s21;s21;s6;;s28;d5;d6;d7;s15s21;s18s21;s16;s4s28;s7s27;s20;s29;s1;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s35;/rC:.8679,-.4977,0;1.7371,0,0;2.6038,-.4989,0;;2.6037,-1.4989,0;4.2744,4.2502,0;4.496,6.8866,0;3.4748,.0023,0;0,1.0111,0;.8679,1.5136,0;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;4.9013,7.8008,0;.8686,.5076,0;4.4476,3.5148,0;7.0682,4.3192,0;8.6006,3.158,0;4.6797,5.1643,0;-.8638,-1.5013,0;-.8624,-2.5013,0;1.7377,-1.9988,0;3.2801,4.1441,0;3.5016,6.7805,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;-.8653,-.5013,0;5.085,6.0785,0;2.6042,.5124,0;-.8609,-3.5013,0;.8677,-.9977,0;3.0367,-1.7489,0;3.9673,.0885,0;3.6452,-.4678,0;-.4924,.9241,0;-.1714,1.4808,0;.547,1.897,0;1.1907,1.8955,0;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;4.4442,8.0035,0;5.3584,7.5982,0;5.1039,8.2579,0;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;4.2227,5.367,0;5.1368,4.9617,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-1.3624,-2.502,0;-.3624,-2.5005,0;1.5058,4.251,0;

Duplicates DB13664

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13664.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13664.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13664.sdf

Formula	C₂₉H₃₈ClFO₈
MW	569.07
InChIKey	QNXUUBBKHBYRFW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.69
logP	3.9628
PSA	108.36
MR	140.542
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-384.68484
PM7_Total_Energy_ev	-7170.25064
PM7_Electronic_Energy_ev	-73884.48382
PM7_Dipole_Debye	7.77357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	510.17
PM7_COSMO_Volue_cubic_ang	661.1
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	8.474
PM7_Global_Hardness_ev	4.237
PM7_Global_Softness_ev	0.23601604909133822
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-1.05925
PM7_Electrophilicity_ev	2.7552777908897803
OPENEYE_Name	[2-[(1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{R},13~{S})-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-16,18-dien-8-yl]-2-oxo-ethyl] acetate
SMILES	C1=C(CCC2(C1=C(CC3C2(C(CC4(C3CC5C4(OC(O5)(C)C)C(=O)COC(=O)C)C)O)F)C=O)C)OCCCl
Canonical_SMILES	ClCCOC1=CC2=C(C=O)C[C@@H]3[C@]([C@]2(CC1)C)(F)[C@@H](O)C[C@]1([C@H]3C[C@@H]2[C@]1(OC(O2)(C)C)C(=O)COC(=O)C)C
InChI	1/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3
InChI_3D	1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21-,22-,24+,26-,27-,28-,29+/m0/s1
AuxInfo	1/0/N:22,25,26,23,24,9,10,29,28,8,1,11,12,5,27,7,3,4,2,14,13,16,6,15,21,17,19,20,18,39,38,30,32,35,31,36,37,33,34/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s3;;;s3;s4;s9;;;s8;s11s13;s11;s12;s2s10;s6s15;s12s14s18;s13s16s17;;s7;s17;s19;s21;s21;s6;;s28;d5;d6;d7;s15s21;s18s21;s16;s4s28;s7s27;s20;s29;s1;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s35;/rC:.8679,-.4977,0;1.7371,0,0;2.6038,-.4989,0;;2.6037,-1.4989,0;4.2744,4.2502,0;4.496,6.8866,0;3.4748,.0023,0;0,1.0111,0;.8679,1.5136,0;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;4.9013,7.8008,0;.8686,.5076,0;4.4476,3.5148,0;7.0682,4.3192,0;8.6006,3.158,0;4.6797,5.1643,0;-.8638,-1.5013,0;-.8624,-2.5013,0;1.7377,-1.9988,0;3.2801,4.1441,0;3.5016,6.7805,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;-.8653,-.5013,0;5.085,6.0785,0;2.6042,.5124,0;-.8609,-3.5013,0;.8677,-.9977,0;3.0367,-1.7489,0;3.9673,.0885,0;3.6452,-.4678,0;-.4924,.9241,0;-.1714,1.4808,0;.547,1.897,0;1.1907,1.8955,0;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;4.4442,8.0035,0;5.3584,7.5982,0;5.1039,8.2579,0;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;4.2227,5.367,0;5.1368,4.9617,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-1.3624,-2.502,0;-.3624,-2.5005,0;1.5058,4.251,0;
Duplicates	DB13664
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13664.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13664.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13664.sdf