CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31415 (9397)

Formula C₂₆H₃₂ClFO₅

MW 478.99

InChIKey FBRAWBYQGRLCEK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.7014

PSA 77.51

MR 123.98

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.01376

PM7_Total_Energy_ev -5835.04025

PM7_Electronic_Energy_ev -56623.23013

PM7_Dipole_Debye 2.25949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.941

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 428.63

PM7_COSMO_Volue_cubic_ang 566.05

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 9.941

PM7_Energy_Gap_ev 9.299

PM7_Global_Hardness_ev 4.6495

PM7_Global_Softness_ev 0.21507688998817076

PM7_Chemical_Potential_ev -5.2915

PM7_Electronigativity_ev 5.2915

PM7_Back_Donation_Energy_ev -1.162375

PM7_Electrophilicity_ev 3.0110734756425424

OPENEYE_Name [(8~{S},9~{R},10~{S},13~{S},14~{S},16~{S},17~{R})-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6~{H}-cyclopenta[a]phenanthren-17-yl] butanoate

SMILES C1=CC2(C(=CC1=O)CCC3C2(C(=O)CC4(C3CC(C4(C(=O)CCl)OC(=O)CCC)C)C)F)C

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

InChI 1/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3

InChI_3D 1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1

AuxInfo 1/0/N:23,20,21,22,26,25,9,11,1,3,12,2,10,24,15,4,5,13,14,6,7,8,16,19,17,18,33,32,27,28,29,30,31/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4;s6;s9;;s11;s12s13;s12;s3s4;s6s13s16;s7s15;s10s14s18;s15;s16;s19;;s7;s8;s23s25;d5;d6;d7;d8;s8s18;s17;s24;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;2.5967,2.5196,0;6.3461,4.3663,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4743,3.0237,0;3.4748,.0023,0;6.0915,1.5061,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;1.7358,1.0056,0;2.6012,1.5123,0;5.2187,3.0279,0;4.349,2.5184,0;7.8153,2.2074,0;1.7357,2.0056,0;5.2163,2.0206,0;2.4973,7.6003,0;7.3306,4.1908,0;3.7863,6.071,0;3.1418,6.8357,0;-.8653,-.5013,0;1.7301,3.0186,0;6.0059,5.3067,0;5.4152,5.4823,0;4.0908,4.366,0;2.6042,.5123,0;8.3151,4.0153,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;2.2357,2.0057,0;1.2357,2.0055,0;1.7356,2.5056,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.115,7.278,0;2.8796,7.9225,0;2.1751,7.9826,0;7.4184,4.6831,0;7.2428,3.6986,0;4.1686,6.3933,0;3.404,5.7488,0;2.7595,6.5134,0;3.5241,7.1579,0;

Duplicates ChEBI31415

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31415.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31415.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31415.sdf

Formula	C₂₆H₃₂ClFO₅
MW	478.99
InChIKey	FBRAWBYQGRLCEK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.7014
PSA	77.51
MR	123.98
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.01376
PM7_Total_Energy_ev	-5835.04025
PM7_Electronic_Energy_ev	-56623.23013
PM7_Dipole_Debye	2.25949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.941
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	428.63
PM7_COSMO_Volue_cubic_ang	566.05
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	9.941
PM7_Energy_Gap_ev	9.299
PM7_Global_Hardness_ev	4.6495
PM7_Global_Softness_ev	0.21507688998817076
PM7_Chemical_Potential_ev	-5.2915
PM7_Electronigativity_ev	5.2915
PM7_Back_Donation_Energy_ev	-1.162375
PM7_Electrophilicity_ev	3.0110734756425424
OPENEYE_Name	[(8~{S},9~{R},10~{S},13~{S},14~{S},16~{S},17~{R})-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6~{H}-cyclopenta[a]phenanthren-17-yl] butanoate
SMILES	C1=CC2(C(=CC1=O)CCC3C2(C(=O)CC4(C3CC(C4(C(=O)CCl)OC(=O)CCC)C)C)F)C
Canonical_SMILES	CCCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)CC(=O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CCl
InChI	1/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3
InChI_3D	1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1
AuxInfo	1/0/N:23,20,21,22,26,25,9,11,1,3,12,2,10,24,15,4,5,13,14,6,7,8,16,19,17,18,33,32,27,28,29,30,31/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4;s6;s9;;s11;s12s13;s12;s3s4;s6s13s16;s7s15;s10s14s18;s15;s16;s19;;s7;s8;s23s25;d5;d6;d7;d8;s8s18;s17;s24;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;2.5967,2.5196,0;6.3461,4.3663,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4743,3.0237,0;3.4748,.0023,0;6.0915,1.5061,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;1.7358,1.0056,0;2.6012,1.5123,0;5.2187,3.0279,0;4.349,2.5184,0;7.8153,2.2074,0;1.7357,2.0056,0;5.2163,2.0206,0;2.4973,7.6003,0;7.3306,4.1908,0;3.7863,6.071,0;3.1418,6.8357,0;-.8653,-.5013,0;1.7301,3.0186,0;6.0059,5.3067,0;5.4152,5.4823,0;4.0908,4.366,0;2.6042,.5123,0;8.3151,4.0153,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;2.2357,2.0057,0;1.2357,2.0055,0;1.7356,2.5056,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.115,7.278,0;2.8796,7.9225,0;2.1751,7.9826,0;7.4184,4.6831,0;7.2428,3.6986,0;4.1686,6.3933,0;3.404,5.7488,0;2.7595,6.5134,0;3.5241,7.1579,0;
Duplicates	ChEBI31415
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31415.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31415.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31415.sdf