CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13856_t1 (11663)

Formula C₂₁H₂₅Cl₂FO₅

MW 447.33

InChIKey IRGAROKFBBYMSI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 10

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 2.3

logP 2.0827

PSA 94.83

MR 106.741

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.08313

PM7_Total_Energy_ev -5392.86158

PM7_Electronic_Energy_ev -47720.45183

PM7_Dipole_Debye 6.97872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.145

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 360.5

PM7_COSMO_Volue_cubic_ang 485.29

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 10.145

PM7_Energy_Gap_ev 9.238

PM7_Global_Hardness_ev 4.619

PM7_Global_Softness_ev 0.21649707728945658

PM7_Chemical_Potential_ev -5.526

PM7_Electronigativity_ev 5.526

PM7_Back_Donation_Energy_ev -1.15475

PM7_Electrophilicity_ev 3.305550552067547

OPENEYE_Name (2~{S})-2-[(6~{S},8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{S})-9,11-dichloro-6-fluoro-16,17-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)C(CC3C2(C(CC4(C3CC(C4(C(C=O)O)O)O)C)Cl)Cl)F)C

Canonical_SMILES O=C[C@H]([C@@]1(O)[C@H](O)C[C@@H]2[C@]1(C)C[C@H](Cl)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)Cl)O

InChI 1/C21H25Cl2FO5/c1-18-4-3-10(26)5-13(18)14(24)6-12-11-7-16(27)21(29,17(28)9-25)19(11,2)8-15(22)20(12,18)23/h3-5,9,11-12,14-17,27-29H,6-8H2,1-2H3

InChI_3D 1S/C21H25Cl2FO5/c1-18-4-3-10(26)5-13(18)14(24)6-12-11-7-16(27)21(29,17(28)9-25)19(11,2)8-15(22)20(12,18)23/h3-5,9,11-12,14-17,27-29H,6-8H2,1-2H3/t11-,12-,14-,15-,16+,17+,18-,19-,20-,21-/m0/s1

AuxInfo 1/0/N:19,20,1,3,2,7,8,9,21,5,12,11,4,10,14,13,6,15,17,18,16,28,29,27,26,22,24,23,25/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;s4s7;s7;s8s11;s8;s9;s3s4;s6s13;s9s12s16;s11s14s15;s15;s17;s6;d5;s6;s13;s16;d21;s10;s14;s18;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;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;;6.3461,4.3663,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;2.6037,-.4989,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;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;6.9904,5.1312,0;-.8653,-.5013,0;5.5813,5.0106,0;7.8153,2.2074,0;4.0908,4.366,0;7.9748,4.9556,0;3.246,-1.2653,0;2.2547,3.4593,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;6.7285,4.0442,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;6.8202,5.6013,0;5.6691,5.5028,0;8.1378,2.5895,0;3.5986,4.2781,0;

Duplicates DB13856_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13856_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13856_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13856_t1.sdf

Formula	C₂₁H₂₅Cl₂FO₅
MW	447.33
InChIKey	IRGAROKFBBYMSI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	10
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	2.3
logP	2.0827
PSA	94.83
MR	106.741
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.08313
PM7_Total_Energy_ev	-5392.86158
PM7_Electronic_Energy_ev	-47720.45183
PM7_Dipole_Debye	6.97872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.145
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	360.5
PM7_COSMO_Volue_cubic_ang	485.29
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	10.145
PM7_Energy_Gap_ev	9.238
PM7_Global_Hardness_ev	4.619
PM7_Global_Softness_ev	0.21649707728945658
PM7_Chemical_Potential_ev	-5.526
PM7_Electronigativity_ev	5.526
PM7_Back_Donation_Energy_ev	-1.15475
PM7_Electrophilicity_ev	3.305550552067547
OPENEYE_Name	(2~{S})-2-[(6~{S},8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{S})-9,11-dichloro-6-fluoro-16,17-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)C(CC3C2(C(CC4(C3CC(C4(C(C=O)O)O)O)C)Cl)Cl)F)C
Canonical_SMILES	O=C[C@H]([C@@]1(O)[C@H](O)C[C@@H]2[C@]1(C)C[C@H](Cl)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)Cl)O
InChI	1/C21H25Cl2FO5/c1-18-4-3-10(26)5-13(18)14(24)6-12-11-7-16(27)21(29,17(28)9-25)19(11,2)8-15(22)20(12,18)23/h3-5,9,11-12,14-17,27-29H,6-8H2,1-2H3
InChI_3D	1S/C21H25Cl2FO5/c1-18-4-3-10(26)5-13(18)14(24)6-12-11-7-16(27)21(29,17(28)9-25)19(11,2)8-15(22)20(12,18)23/h3-5,9,11-12,14-17,27-29H,6-8H2,1-2H3/t11-,12-,14-,15-,16+,17+,18-,19-,20-,21-/m0/s1
AuxInfo	1/0/N:19,20,1,3,2,7,8,9,21,5,12,11,4,10,14,13,6,15,17,18,16,28,29,27,26,22,24,23,25/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;s4s7;s7;s8s11;s8;s9;s3s4;s6s13;s9s12s16;s11s14s15;s15;s17;s6;d5;s6;s13;s16;d21;s10;s14;s18;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;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;;6.3461,4.3663,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;2.6037,-.4989,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;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;6.9904,5.1312,0;-.8653,-.5013,0;5.5813,5.0106,0;7.8153,2.2074,0;4.0908,4.366,0;7.9748,4.9556,0;3.246,-1.2653,0;2.2547,3.4593,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;6.7285,4.0442,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;6.8202,5.6013,0;5.6691,5.5028,0;8.1378,2.5895,0;3.5986,4.2781,0;
Duplicates	DB13856_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13856_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13856_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13856_t1.sdf