CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109841_s0_t1 (10605)

Formula C₂₁H₂₇FO₅

MW 378.44

InChIKey KIQMHMHHYKPLIZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.6481

PSA 94.83

MR 97.1494

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.22041

PM7_Total_Energy_ev -4885.77049

PM7_Electronic_Energy_ev -43106.329

PM7_Dipole_Debye 5.09398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.062

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 333.06

PM7_COSMO_Volue_cubic_ang 438.56

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 10.062

PM7_Energy_Gap_ev 9.301

PM7_Global_Hardness_ev 4.6505

PM7_Global_Softness_ev 0.21503064186646598

PM7_Chemical_Potential_ev -5.4115

PM7_Electronigativity_ev 5.4115

PM7_Back_Donation_Energy_ev -1.162625

PM7_Electrophilicity_ev 3.148514380174175

OPENEYE_Name (2~{S})-2-[(8~{R},9~{R},10~{R},11~{S},13~{S},14~{R},17~{R})-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetaldehyde

SMILES C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CCC4(C(C=O)O)O)C)O)F)C

Canonical_SMILES O=C[C@H]([C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O)[C@]1([C@@H]2CCC2=CC(=O)C=C[C@@]12C)F)O

InChI 1/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,11,14-17,25-27H,3-4,6,8,10H2,1-2H3

InChI_3D 1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,11,14-17,25-27H,3-4,6,8,10H2,1-2H3/t14-,15-,16+,17-,18-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:19,20,7,8,1,9,3,10,2,11,21,4,5,13,12,14,6,15,17,16,18,27,26,22,24,23,25/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;s9;;s8;s9s12;s11;s3s4;s6s10;s11s13s16;s12s14s15;s15;s17;s6;d5;s6;s14;s16;d21;s18;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;1.6123,2.3437,0;6.3461,4.3663,0;2.4619,4.9548,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.7085,4.0437,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.4257,2.9894,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.6163,5.6008,0;4.7675,5.5027,0;1.29,2.726,0;6.8384,4.2786,0;

Duplicates CHEMBL109841_s0_t1;CHEMBL1703090_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109841_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109841_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109841_s0_t1.sdf

Formula	C₂₁H₂₇FO₅
MW	378.44
InChIKey	KIQMHMHHYKPLIZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.6481
PSA	94.83
MR	97.1494
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.22041
PM7_Total_Energy_ev	-4885.77049
PM7_Electronic_Energy_ev	-43106.329
PM7_Dipole_Debye	5.09398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.062
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	333.06
PM7_COSMO_Volue_cubic_ang	438.56
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	10.062
PM7_Energy_Gap_ev	9.301
PM7_Global_Hardness_ev	4.6505
PM7_Global_Softness_ev	0.21503064186646598
PM7_Chemical_Potential_ev	-5.4115
PM7_Electronigativity_ev	5.4115
PM7_Back_Donation_Energy_ev	-1.162625
PM7_Electrophilicity_ev	3.148514380174175
OPENEYE_Name	(2~{S})-2-[(8~{R},9~{R},10~{R},11~{S},13~{S},14~{R},17~{R})-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetaldehyde
SMILES	C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CCC4(C(C=O)O)O)C)O)F)C
Canonical_SMILES	O=C[C@H]([C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O)[C@]1([C@@H]2CCC2=CC(=O)C=C[C@@]12C)F)O
InChI	1/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,11,14-17,25-27H,3-4,6,8,10H2,1-2H3
InChI_3D	1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,11,14-17,25-27H,3-4,6,8,10H2,1-2H3/t14-,15-,16+,17-,18-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:19,20,7,8,1,9,3,10,2,11,21,4,5,13,12,14,6,15,17,16,18,27,26,22,24,23,25/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;s9;;s8;s9s12;s11;s3s4;s6s10;s11s13s16;s12s14s15;s15;s17;s6;d5;s6;s14;s16;d21;s18;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;1.6123,2.3437,0;6.3461,4.3663,0;2.4619,4.9548,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.7085,4.0437,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.4257,2.9894,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.6163,5.6008,0;4.7675,5.5027,0;1.29,2.726,0;6.8384,4.2786,0;
Duplicates	CHEMBL109841_s0_t1;CHEMBL1703090_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109841_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109841_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109841_s0_t1.sdf