CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31665 (9654)

Formula C₂₅H₂₉BrF₂O₇

MW 559.4

InChIKey YCISZOVUHXIOFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 2.72

logP 3.4619

PSA 106.97

MR 124.545

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -365.72289

PM7_Total_Energy_ev -6683.15313

PM7_Electronic_Energy_ev -63072.4321

PM7_Dipole_Debye 3.07194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.829

PM7_LUMO_Energy_ev -1.058

PM7_COSMO_Area_square_ang 446.69

PM7_COSMO_Volue_cubic_ang 581.48

PM7_Electron_Affinity_ev 1.058

PM7_Ionization_Energy_ev 9.829

PM7_Energy_Gap_ev 8.771

PM7_Global_Hardness_ev 4.3855

PM7_Global_Softness_ev 0.22802417056207958

PM7_Chemical_Potential_ev -5.4435

PM7_Electronigativity_ev 5.4435

PM7_Back_Donation_Energy_ev -1.096375

PM7_Electrophilicity_ev 3.378371023828526

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

SMILES C1=C2C(CC3C4CCC(C4(CC(C3(C2(C=C(C1=O)Br)C)F)O)C)(C(=O)COC(=O)C)OC(=O)C)F

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

InChI 1/C25H29BrF2O7/c1-12(29)34-11-21(33)24(35-13(2)30)6-5-14-15-7-18(27)16-8-19(31)17(26)9-23(16,4)25(15,28)20(32)10-22(14,24)3/h8-9,14-15,18,20,32H,5-7,10-11H2,1-4H3

InChI_3D 1S/C25H29BrF2O7/c1-12(29)34-11-21(33)24(35-13(2)30)6-5-14-15-7-18(27)16-8-19(31)17(26)9-23(16,4)25(15,28)20(32)10-22(14,24)3/h8-9,14-15,18,20,32H,5-7,10-11H2,1-4H3/t14-,15-,18+,20-,22-,23-,24-,25-/m0/s1

AuxInfo 1/0/N:22,21,24,23,9,10,11,1,2,12,25,8,7,14,15,4,3,13,5,16,6,19,17,18,20,35,33,34,29,28,26,30,27,32,31/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOFFBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s3;;;;;s9;;;s4s11;s9;s11s14;s12;s2s4;s6s10;s12s14s18;s15s16s17;s7;s8;s17;s19;s6;d5;d6;d7;d8;s16;s7s18;s8s25;s13;s20;s3;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;/rC:.8679,-.4977,0;.8679,1.5135,0;0,1.0056,0;1.7371,0,0;;5.8629,3.7927,0;4.4308,5.3064,0;8.4761,4.2065,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;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;3.7863,6.071,0;9.4606,4.031,0;.8686,.5076,0;5.2163,2.0206,0;6.8474,3.6172,0;-.8653,-.5013,0;5.5227,4.7331,0;5.4152,5.4823,0;8.1359,5.1469,0;1.9981,4.1641,0;4.0908,4.366,0;7.8319,3.4417,0;3.246,-1.2653,0;2.6042,.5123,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;2.1045,2.4317,0;4.1686,6.3933,0;3.404,5.7488,0;3.464,6.4534,0;9.3728,3.5388,0;9.9528,3.9432,0;9.5484,4.5232,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;6.9352,4.1094,0;6.7597,3.125,0;1.5057,4.2509,0;

Duplicates ChEBI31665

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31665.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31665.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31665.sdf

Formula	C₂₅H₂₉BrF₂O₇
MW	559.4
InChIKey	YCISZOVUHXIOFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	2.72
logP	3.4619
PSA	106.97
MR	124.545
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-365.72289
PM7_Total_Energy_ev	-6683.15313
PM7_Electronic_Energy_ev	-63072.4321
PM7_Dipole_Debye	3.07194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.829
PM7_LUMO_Energy_ev	-1.058
PM7_COSMO_Area_square_ang	446.69
PM7_COSMO_Volue_cubic_ang	581.48
PM7_Electron_Affinity_ev	1.058
PM7_Ionization_Energy_ev	9.829
PM7_Energy_Gap_ev	8.771
PM7_Global_Hardness_ev	4.3855
PM7_Global_Softness_ev	0.22802417056207958
PM7_Chemical_Potential_ev	-5.4435
PM7_Electronigativity_ev	5.4435
PM7_Back_Donation_Energy_ev	-1.096375
PM7_Electrophilicity_ev	3.378371023828526
OPENEYE_Name	[2-[(6~{R},8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},17~{R})-17-acetoxy-2-bromo-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
SMILES	C1=C2C(CC3C4CCC(C4(CC(C3(C2(C=C(C1=O)Br)C)F)O)C)(C(=O)COC(=O)C)OC(=O)C)F
Canonical_SMILES	CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@H](C2=CC(=O)C(=C[C@]12C)Br)F)F)C(=O)COC(=O)C
InChI	1/C25H29BrF2O7/c1-12(29)34-11-21(33)24(35-13(2)30)6-5-14-15-7-18(27)16-8-19(31)17(26)9-23(16,4)25(15,28)20(32)10-22(14,24)3/h8-9,14-15,18,20,32H,5-7,10-11H2,1-4H3
InChI_3D	1S/C25H29BrF2O7/c1-12(29)34-11-21(33)24(35-13(2)30)6-5-14-15-7-18(27)16-8-19(31)17(26)9-23(16,4)25(15,28)20(32)10-22(14,24)3/h8-9,14-15,18,20,32H,5-7,10-11H2,1-4H3/t14-,15-,18+,20-,22-,23-,24-,25-/m0/s1
AuxInfo	1/0/N:22,21,24,23,9,10,11,1,2,12,25,8,7,14,15,4,3,13,5,16,6,19,17,18,20,35,33,34,29,28,26,30,27,32,31/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOFFBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s3;;;;;s9;;;s4s11;s9;s11s14;s12;s2s4;s6s10;s12s14s18;s15s16s17;s7;s8;s17;s19;s6;d5;d6;d7;d8;s16;s7s18;s8s25;s13;s20;s3;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;/rC:.8679,-.4977,0;.8679,1.5135,0;0,1.0056,0;1.7371,0,0;;5.8629,3.7927,0;4.4308,5.3064,0;8.4761,4.2065,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;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;3.7863,6.071,0;9.4606,4.031,0;.8686,.5076,0;5.2163,2.0206,0;6.8474,3.6172,0;-.8653,-.5013,0;5.5227,4.7331,0;5.4152,5.4823,0;8.1359,5.1469,0;1.9981,4.1641,0;4.0908,4.366,0;7.8319,3.4417,0;3.246,-1.2653,0;2.6042,.5123,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;2.1045,2.4317,0;4.1686,6.3933,0;3.404,5.7488,0;3.464,6.4534,0;9.3728,3.5388,0;9.9528,3.9432,0;9.5484,4.5232,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;6.9352,4.1094,0;6.7597,3.125,0;1.5057,4.2509,0;
Duplicates	ChEBI31665
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31665.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31665.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31665.sdf