CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180554 (96366)

Formula C₃₃H₄₃FO₇

MW 570.7

InChIKey JPTKVJWWVFLEJL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 9

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 4.35

logP 4.9878

PSA 106.97

MR 150.852

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.11068

PM7_Total_Energy_ev -7166.44118

PM7_Electronic_Energy_ev -79555.84288

PM7_Dipole_Debye 3.90711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.841

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 498.01

PM7_COSMO_Volue_cubic_ang 695.82

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 9.841

PM7_Energy_Gap_ev 9.324

PM7_Global_Hardness_ev 4.662

PM7_Global_Softness_ev 0.2145002145002145

PM7_Chemical_Potential_ev -5.179

PM7_Electronigativity_ev 5.179

PM7_Back_Donation_Energy_ev -1.1655

PM7_Electrophilicity_ev 2.876666773916774

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

SMILES C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(C4(C(=O)COC(=O)C5CCCCC5)OC(=O)C6CC6)C)C)O)F)C

Canonical_SMILES O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@]2(OC(=O)C1CC1)C(=O)COC(=O)C1CCCCC1)C)C)C

InChI 1/C33H43FO7/c1-19-15-25-24-12-11-22-16-23(35)13-14-30(22,2)32(24,34)26(36)17-31(25,3)33(19,41-29(39)21-9-10-21)27(37)18-40-28(38)20-7-5-4-6-8-20/h13-14,16,19-21,24-26,36H,4-12,15,17-18H2,1-3H3

InChI_3D 1S/C33H43FO7/c1-19-15-25-24-12-11-22-16-23(35)13-14-30(22,2)32(24,34)26(36)17-31(25,3)33(19,41-29(39)21-9-10-21)27(37)18-40-28(38)20-7-5-4-6-8-20/h13-14,16,19-21,24-26,36H,4-12,15,17-18H2,1-3H3/t19-,24+,25+,26+,30+,31+,32+,33+/m1/s1

AuxInfo 1/0/N:30,31,32,11,12,13,14,15,16,17,9,10,1,3,18,2,19,33,24,21,20,4,5,22,23,25,6,8,7,26,28,29,27,41,34,38,35,37,36,40,39/E:(5,6)(7,8)(9,10)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4;s9;;s11;s11;s12;s13;;s16;;;s7s16s17;s8s14s15;s10;s18s22;s18;s19;s3s4;s6s24;s19s23s27;s22s25s26;s24;s26;s28;s6;d5;d6;d7;d8;s25;s7s27;s8s33;s29;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s38;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;4.4308,5.3064,0;8.9593,4.7801,0;2.6037,-.4989,0;3.4748,.0023,0;12.4231,5.4783,0;11.5585,5.9808,0;12.4261,4.4783,0;10.688,5.4781,0;11.5556,3.9756,0;2.9194,5.5688,0;2.9168,6.5688,0;6.0915,1.5061,0;3.4743,3.0237,0;3.7863,6.071,0;10.6821,4.473,0;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;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;7.3306,4.1908,0;-.8653,-.5013,0;6.0059,5.3067,0;5.4152,5.4823,0;8.6191,5.7205,0;1.9981,4.1641,0;4.0908,4.366,0;8.3151,4.0153,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;12.9156,5.392,0;12.5946,5.948,0;11.8806,6.3632,0;11.2375,6.3641,0;12.5976,4.0086,0;12.9183,4.5661,0;10.5179,5.9483,0;10.1953,5.3932,0;11.2358,3.5913,0;11.8778,3.5932,0;2.4272,5.4809,0;3.0913,5.0993,0;3.0863,7.0392,0;2.4241,6.6542,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;4.1066,6.455,0;10.5121,4.0028,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.1045,2.4317,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;.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;7.4184,4.6831,0;7.2428,3.6986,0;1.5057,4.2509,0;

Duplicates ChEBI180554

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180554.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180554.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180554.sdf

Formula	C₃₃H₄₃FO₇
MW	570.7
InChIKey	JPTKVJWWVFLEJL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	9
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	4.35
logP	4.9878
PSA	106.97
MR	150.852
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.11068
PM7_Total_Energy_ev	-7166.44118
PM7_Electronic_Energy_ev	-79555.84288
PM7_Dipole_Debye	3.90711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.841
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	498.01
PM7_COSMO_Volue_cubic_ang	695.82
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	9.841
PM7_Energy_Gap_ev	9.324
PM7_Global_Hardness_ev	4.662
PM7_Global_Softness_ev	0.2145002145002145
PM7_Chemical_Potential_ev	-5.179
PM7_Electronigativity_ev	5.179
PM7_Back_Donation_Energy_ev	-1.1655
PM7_Electrophilicity_ev	2.876666773916774
OPENEYE_Name	[2-[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{R})-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] cyclohexanecarboxylate
SMILES	C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(C4(C(=O)COC(=O)C5CCCCC5)OC(=O)C6CC6)C)C)O)F)C
Canonical_SMILES	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@]2(OC(=O)C1CC1)C(=O)COC(=O)C1CCCCC1)C)C)C
InChI	1/C33H43FO7/c1-19-15-25-24-12-11-22-16-23(35)13-14-30(22,2)32(24,34)26(36)17-31(25,3)33(19,41-29(39)21-9-10-21)27(37)18-40-28(38)20-7-5-4-6-8-20/h13-14,16,19-21,24-26,36H,4-12,15,17-18H2,1-3H3
InChI_3D	1S/C33H43FO7/c1-19-15-25-24-12-11-22-16-23(35)13-14-30(22,2)32(24,34)26(36)17-31(25,3)33(19,41-29(39)21-9-10-21)27(37)18-40-28(38)20-7-5-4-6-8-20/h13-14,16,19-21,24-26,36H,4-12,15,17-18H2,1-3H3/t19-,24+,25+,26+,30+,31+,32+,33+/m1/s1
AuxInfo	1/0/N:30,31,32,11,12,13,14,15,16,17,9,10,1,3,18,2,19,33,24,21,20,4,5,22,23,25,6,8,7,26,28,29,27,41,34,38,35,37,36,40,39/E:(5,6)(7,8)(9,10)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4;s9;;s11;s11;s12;s13;;s16;;;s7s16s17;s8s14s15;s10;s18s22;s18;s19;s3s4;s6s24;s19s23s27;s22s25s26;s24;s26;s28;s6;d5;d6;d7;d8;s25;s7s27;s8s33;s29;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s38;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;4.4308,5.3064,0;8.9593,4.7801,0;2.6037,-.4989,0;3.4748,.0023,0;12.4231,5.4783,0;11.5585,5.9808,0;12.4261,4.4783,0;10.688,5.4781,0;11.5556,3.9756,0;2.9194,5.5688,0;2.9168,6.5688,0;6.0915,1.5061,0;3.4743,3.0237,0;3.7863,6.071,0;10.6821,4.473,0;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;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;7.3306,4.1908,0;-.8653,-.5013,0;6.0059,5.3067,0;5.4152,5.4823,0;8.6191,5.7205,0;1.9981,4.1641,0;4.0908,4.366,0;8.3151,4.0153,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;12.9156,5.392,0;12.5946,5.948,0;11.8806,6.3632,0;11.2375,6.3641,0;12.5976,4.0086,0;12.9183,4.5661,0;10.5179,5.9483,0;10.1953,5.3932,0;11.2358,3.5913,0;11.8778,3.5932,0;2.4272,5.4809,0;3.0913,5.0993,0;3.0863,7.0392,0;2.4241,6.6542,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;4.1066,6.455,0;10.5121,4.0028,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.1045,2.4317,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;.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;7.4184,4.6831,0;7.2428,3.6986,0;1.5057,4.2509,0;
Duplicates	ChEBI180554
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180554.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180554.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180554.sdf