CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06786 (6108)

Formula C₂₄H₃₂ClFO₅

MW 454.97

InChIKey MUQNGPZZQDCDFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.8893

PSA 72.83

MR 114.611

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.46747

PM7_Total_Energy_ev -5590.05523

PM7_Electronic_Energy_ev -54251.69363

PM7_Dipole_Debye 3.04271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.84

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 389.04

PM7_COSMO_Volue_cubic_ang 530.98

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 9.84

PM7_Energy_Gap_ev 9.383

PM7_Global_Hardness_ev 4.6915

PM7_Global_Softness_ev 0.2131514441010338

PM7_Chemical_Potential_ev -5.1485

PM7_Electronigativity_ev 5.1485

PM7_Back_Donation_Energy_ev -1.172875

PM7_Electrophilicity_ev 2.8250082329745285

OPENEYE_Name (1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{R},13~{S})-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-16-one

SMILES C1=C2CCC3C4CC5C(C4(CC(C3(C2(CCC1=O)C)F)O)C)(OC(O5)(C)C)C(=O)CCl

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

InChI 1/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3

InChI_3D 1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1

AuxInfo 1/0/N:22,23,20,21,5,7,6,8,1,9,10,24,2,3,11,12,14,4,13,19,15,17,18,16,31,30,25,29,26,27,28/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;;s7;s9s11;s9;s10;s2s8;s4s13;s10s12s16;s11s14s15;;s15;s17;s19;s19;s4;d3;d4;s13s19;s16s19;s14;s18;s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:.8679,-.4977,0;1.7371,0,0;;4.2744,4.2502,0;2.6038,-.4989,0;0,1.0111,0;3.4748,.0023,0;.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;.8686,.5076,0;4.4476,3.5148,0;7.0682,4.3192,0;8.6006,3.158,0;4.6797,5.1643,0;-.8653,-.5013,0;3.2801,4.1441,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;2.6042,.5124,0;3.7656,5.5696,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;-.4924,.9241,0;-.1714,1.4808,0;3.9673,.0885,0;3.6452,-.4678,0;.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;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;5.1368,4.9617,0;4.8824,5.6214,0;1.5058,4.251,0;

Duplicates DB06786

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06786.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06786.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06786.sdf

Formula	C₂₄H₃₂ClFO₅
MW	454.97
InChIKey	MUQNGPZZQDCDFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.8893
PSA	72.83
MR	114.611
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.46747
PM7_Total_Energy_ev	-5590.05523
PM7_Electronic_Energy_ev	-54251.69363
PM7_Dipole_Debye	3.04271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.84
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	389.04
PM7_COSMO_Volue_cubic_ang	530.98
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	9.84
PM7_Energy_Gap_ev	9.383
PM7_Global_Hardness_ev	4.6915
PM7_Global_Softness_ev	0.2131514441010338
PM7_Chemical_Potential_ev	-5.1485
PM7_Electronigativity_ev	5.1485
PM7_Back_Donation_Energy_ev	-1.172875
PM7_Electrophilicity_ev	2.8250082329745285
OPENEYE_Name	(1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{R},13~{S})-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-16-one
SMILES	C1=C2CCC3C4CC5C(C4(CC(C3(C2(CCC1=O)C)F)O)C)(OC(O5)(C)C)C(=O)CCl
Canonical_SMILES	ClCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)CC[C@]21C)F)(C)C
InChI	1/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3
InChI_3D	1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
AuxInfo	1/0/N:22,23,20,21,5,7,6,8,1,9,10,24,2,3,11,12,14,4,13,19,15,17,18,16,31,30,25,29,26,27,28/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;;s7;s9s11;s9;s10;s2s8;s4s13;s10s12s16;s11s14s15;;s15;s17;s19;s19;s4;d3;d4;s13s19;s16s19;s14;s18;s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:.8679,-.4977,0;1.7371,0,0;;4.2744,4.2502,0;2.6038,-.4989,0;0,1.0111,0;3.4748,.0023,0;.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;.8686,.5076,0;4.4476,3.5148,0;7.0682,4.3192,0;8.6006,3.158,0;4.6797,5.1643,0;-.8653,-.5013,0;3.2801,4.1441,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;2.6042,.5124,0;3.7656,5.5696,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;-.4924,.9241,0;-.1714,1.4808,0;3.9673,.0885,0;3.6452,-.4678,0;.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;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;5.1368,4.9617,0;4.8824,5.6214,0;1.5058,4.251,0;
Duplicates	DB06786
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06786.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06786.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06786.sdf