CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31471 (9453)

Formula C₃₈H₅₉FO₆

MW 630.88

InChIKey WDPYZTKOEFDTCU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 107

Rotat_Bonds 20

Unbranched_Chain 15

Chiral_Centers 8

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.14

logP 7.9279

PSA 100.9

MR 178.992

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.91953

PM7_Total_Energy_ev -7703.54159

PM7_Electronic_Energy_ev -93935.55597

PM7_Dipole_Debye 7.4828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.749

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 591.57

PM7_COSMO_Volue_cubic_ang 832.44

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 9.749

PM7_Energy_Gap_ev 9.329

PM7_Global_Hardness_ev 4.6645

PM7_Global_Softness_ev 0.21438525029477973

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -1.166125

PM7_Electrophilicity_ev 2.7711587790759995

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

SMILES C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(C4(C(=O)COC(=O)CCCCCCCCCCCCCCC)O)C)C)O)F)C

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

InChI 1/C38H59FO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(43)45-26-33(42)38(44)27(2)23-31-30-20-19-28-24-29(40)21-22-35(28,3)37(30,39)32(41)25-36(31,38)4/h21-22,24,27,30-32,41,44H,5-20,23,25-26H2,1-4H3

InChI_3D 1S/C38H59FO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(43)45-26-33(42)38(44)27(2)23-31-30-20-19-28-24-29(40)21-22-35(28,3)37(30,39)32(41)25-36(31,38)4/h21-22,24,27,30-32,41,44H,5-20,23,25-26H2,1-4H3/t27-,30+,31+,32+,35+,36+,37+,38+/m1/s1

AuxInfo 1/0/N:23,20,21,22,26,28,30,32,34,36,38,37,35,33,31,29,27,25,8,9,1,3,10,2,11,24,14,4,5,12,13,15,6,7,16,18,19,17,45,39,42,40,41,43,44/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s9;s10s12;s10;s11;s3s4;s6s14;s11s13s17;s12s15s16;s14;s16;s18;;s6;s7;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;d5;d6;d7;s15;s17;s7s24;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s42;s43;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;6.3099,7.0118,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;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;21.077,4.3791,0;6.0059,5.3067,0;7.2944,6.8363,0;20.0926,4.5546,0;8.2788,6.6608,0;19.1081,4.7301,0;9.2633,6.4853,0;18.1236,4.9056,0;10.2478,6.3098,0;17.1391,5.0811,0;11.2323,6.1343,0;16.1547,5.2567,0;12.2167,5.9587,0;15.1702,5.4322,0;13.2012,5.7832,0;14.1857,5.6077,0;-.8653,-.5013,0;7.3306,4.1908,0;5.9697,7.9522,0;1.9981,4.1641,0;4.0908,4.366,0;5.6657,6.247,0;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;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;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;21.1648,4.8713,0;20.9893,3.8868,0;21.5693,4.2913,0;6.4761,5.4768,0;5.5357,5.1366,0;7.3821,7.3286,0;7.2066,6.3441,0;20.0048,4.0623,0;20.1803,5.0468,0;8.3666,7.153,0;8.1911,6.1686,0;19.0203,4.2379,0;19.1958,5.2223,0;9.3511,6.9775,0;9.1756,5.9931,0;18.0358,4.4134,0;18.2114,5.3979,0;10.3356,6.802,0;10.16,5.8175,0;17.0514,4.5889,0;17.2269,5.5734,0;11.32,6.6265,0;11.1445,5.642,0;16.0669,4.7644,0;16.2424,5.7489,0;12.3045,6.451,0;12.129,5.4665,0;15.0824,4.9399,0;15.2579,5.9244,0;13.289,6.2755,0;13.1135,5.291,0;14.0979,5.1155,0;14.2735,6.0999,0;1.5057,4.2509,0;4.2608,4.8362,0;

Duplicates ChEBI31471

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31471.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31471.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31471.sdf

Formula	C₃₈H₅₉FO₆
MW	630.88
InChIKey	WDPYZTKOEFDTCU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	107
Rotat_Bonds	20
Unbranched_Chain	15
Chiral_Centers	8
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.14
logP	7.9279
PSA	100.9
MR	178.992
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.91953
PM7_Total_Energy_ev	-7703.54159
PM7_Electronic_Energy_ev	-93935.55597
PM7_Dipole_Debye	7.4828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.749
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	591.57
PM7_COSMO_Volue_cubic_ang	832.44
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	9.749
PM7_Energy_Gap_ev	9.329
PM7_Global_Hardness_ev	4.6645
PM7_Global_Softness_ev	0.21438525029477973
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-1.166125
PM7_Electrophilicity_ev	2.7711587790759995
OPENEYE_Name	[2-[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{R})-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] hexadecanoate
SMILES	C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(C4(C(=O)COC(=O)CCCCCCCCCCCCCCC)O)C)C)O)F)C
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
InChI	1/C38H59FO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(43)45-26-33(42)38(44)27(2)23-31-30-20-19-28-24-29(40)21-22-35(28,3)37(30,39)32(41)25-36(31,38)4/h21-22,24,27,30-32,41,44H,5-20,23,25-26H2,1-4H3
InChI_3D	1S/C38H59FO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(43)45-26-33(42)38(44)27(2)23-31-30-20-19-28-24-29(40)21-22-35(28,3)37(30,39)32(41)25-36(31,38)4/h21-22,24,27,30-32,41,44H,5-20,23,25-26H2,1-4H3/t27-,30+,31+,32+,35+,36+,37+,38+/m1/s1
AuxInfo	1/0/N:23,20,21,22,26,28,30,32,34,36,38,37,35,33,31,29,27,25,8,9,1,3,10,2,11,24,14,4,5,12,13,15,6,7,16,18,19,17,45,39,42,40,41,43,44/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s9;s10s12;s10;s11;s3s4;s6s14;s11s13s17;s12s15s16;s14;s16;s18;;s6;s7;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;d5;d6;d7;s15;s17;s7s24;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s42;s43;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;6.3099,7.0118,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;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;21.077,4.3791,0;6.0059,5.3067,0;7.2944,6.8363,0;20.0926,4.5546,0;8.2788,6.6608,0;19.1081,4.7301,0;9.2633,6.4853,0;18.1236,4.9056,0;10.2478,6.3098,0;17.1391,5.0811,0;11.2323,6.1343,0;16.1547,5.2567,0;12.2167,5.9587,0;15.1702,5.4322,0;13.2012,5.7832,0;14.1857,5.6077,0;-.8653,-.5013,0;7.3306,4.1908,0;5.9697,7.9522,0;1.9981,4.1641,0;4.0908,4.366,0;5.6657,6.247,0;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;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;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;21.1648,4.8713,0;20.9893,3.8868,0;21.5693,4.2913,0;6.4761,5.4768,0;5.5357,5.1366,0;7.3821,7.3286,0;7.2066,6.3441,0;20.0048,4.0623,0;20.1803,5.0468,0;8.3666,7.153,0;8.1911,6.1686,0;19.0203,4.2379,0;19.1958,5.2223,0;9.3511,6.9775,0;9.1756,5.9931,0;18.0358,4.4134,0;18.2114,5.3979,0;10.3356,6.802,0;10.16,5.8175,0;17.0514,4.5889,0;17.2269,5.5734,0;11.32,6.6265,0;11.1445,5.642,0;16.0669,4.7644,0;16.2424,5.7489,0;12.3045,6.451,0;12.129,5.4665,0;15.0824,4.9399,0;15.2579,5.9244,0;13.289,6.2755,0;13.1135,5.291,0;14.0979,5.1155,0;14.2735,6.0999,0;1.5057,4.2509,0;4.2608,4.8362,0;
Duplicates	ChEBI31471
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31471.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31471.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31471.sdf