CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184739 (99442)

Formula C₂₅H₄₁FO₄

MW 424.6

InChIKey IWGFRYMZFYVCFY-UFFUIDKBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 4.4754

PSA 69.92

MR 119.398

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.79947

PM7_Total_Energy_ev -5272.08876

PM7_Electronic_Energy_ev -47918.4587

PM7_Dipole_Debye 5.73853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev 0.285

PM7_COSMO_Area_square_ang 455.39

PM7_COSMO_Volue_cubic_ang 562.9

PM7_Electron_Affinity_ev -0.285

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 8.891

PM7_Global_Hardness_ev 4.4455

PM7_Global_Softness_ev 0.22494657518839276

PM7_Chemical_Potential_ev -4.1605

PM7_Electronigativity_ev 4.1605

PM7_Back_Donation_Energy_ev -1.111375

PM7_Electrophilicity_ev 1.9468856427848387

OPENEYE_Name (1~{R},3~{R})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1-[(1~{S})-1-(3-hydroxy-3-methyl-butoxy)ethyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-fluoro-cyclohexane-1,3-diol

SMILES C1(=CC=C2CCCC3(C2CCC3C(C)OCCC(C)(C)O)C)CC(C(C(C1)O)F)O

Canonical_SMILES C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C1/C[C@@H](O)[C@H]([C@@H](C1)O)F)OCCC(O)(C)C

InChI 1/C25H41FO4/c1-16(30-13-12-24(2,3)29)19-9-10-20-18(6-5-11-25(19,20)4)8-7-17-14-21(27)23(26)22(28)15-17/h7-8,16,19-23,27-29H,5-6,9-15H2,1-4H3/b17-7-,18-8?

InChI_3D 1S/C25H41FO4/c1-16(30-13-12-24(2,3)29)19-9-10-20-18(6-5-11-25(19,20)4)8-7-17-14-21(27)23(26)22(28)15-17/h7-8,16,19-23,27-29H,5-6,9-15H2,1-4H3/b17-7-,18-8+/t16-,19+,20-,21+,22+,23-,25+/m0/s1

AuxInfo 1/0/N:19,20,21,18,8,7,3,4,10,9,11,22,23,5,6,24,1,2,13,12,14,15,16,25,17,30,26,27,28,29/E:(2,3)(14,15)(21,22)(27,28)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2s3;s1;s1;s2;s7;;s9;s8;s2s9;s10;s5;s6;s14s15;s11s12s13;s17;;;;;s22;s13s19;s20s21s22;s14;s15;s25;s23s24;s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;/rC:1.7326,-2.9984,0;.868,-.4979,0;1.7332,-1.9984,0;.8674,-1.4979,0;2.5998,-3.4964,0;.8648,-3.4954,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;2.5993,-4.5016,0;.8643,-4.5006,0;1.7315,-5.0088,0;1.736,1.0058,0;2.545,.4179,0;1.5755,3.8291,0;6.0431,3.6286,0;6.5501,4.9488,0;4.7229,4.1355,0;3.8093,3.7289,0;1.9822,2.9156,0;5.6365,4.5422,0;4.3223,-4.1953,0;.2583,-6.1424,0;5.2298,5.4558,0;2.8957,3.3222,0;2.3753,-5.7739,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7702,-3.0263,0;3.0923,-3.583,0;.3723,-3.5815,0;.695,-3.0251,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;3.1268,1.5668,0;2.7719,-4.9708,0;.3721,-4.4125,0;1.4091,-5.391,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;5.5863,3.4253,0;6.4999,3.8319,0;6.2465,3.1718,0;6.7534,4.4921,0;6.3467,5.4056,0;7.0069,5.1522,0;4.9262,3.6787,0;4.5196,4.5923,0;3.606,4.1857,0;4.0126,3.2721,0;1.5254,2.7122,0;4.6442,-4.5778,0;-.2344,-6.227,0;5.5238,5.8603,0;

Duplicates ChEBI184739

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184739.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184739.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184739.sdf

Formula	C₂₅H₄₁FO₄
MW	424.6
InChIKey	IWGFRYMZFYVCFY-UFFUIDKBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	4.4754
PSA	69.92
MR	119.398
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.79947
PM7_Total_Energy_ev	-5272.08876
PM7_Electronic_Energy_ev	-47918.4587
PM7_Dipole_Debye	5.73853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	0.285
PM7_COSMO_Area_square_ang	455.39
PM7_COSMO_Volue_cubic_ang	562.9
PM7_Electron_Affinity_ev	-0.285
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	8.891
PM7_Global_Hardness_ev	4.4455
PM7_Global_Softness_ev	0.22494657518839276
PM7_Chemical_Potential_ev	-4.1605
PM7_Electronigativity_ev	4.1605
PM7_Back_Donation_Energy_ev	-1.111375
PM7_Electrophilicity_ev	1.9468856427848387
OPENEYE_Name	(1~{R},3~{R})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1-[(1~{S})-1-(3-hydroxy-3-methyl-butoxy)ethyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-fluoro-cyclohexane-1,3-diol
SMILES	C1(=CC=C2CCCC3(C2CCC3C(C)OCCC(C)(C)O)C)CC(C(C(C1)O)F)O
Canonical_SMILES	C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C1/C[C@@H](O)[C@H]([C@@H](C1)O)F)OCCC(O)(C)C
InChI	1/C25H41FO4/c1-16(30-13-12-24(2,3)29)19-9-10-20-18(6-5-11-25(19,20)4)8-7-17-14-21(27)23(26)22(28)15-17/h7-8,16,19-23,27-29H,5-6,9-15H2,1-4H3/b17-7-,18-8?
InChI_3D	1S/C25H41FO4/c1-16(30-13-12-24(2,3)29)19-9-10-20-18(6-5-11-25(19,20)4)8-7-17-14-21(27)23(26)22(28)15-17/h7-8,16,19-23,27-29H,5-6,9-15H2,1-4H3/b17-7-,18-8+/t16-,19+,20-,21+,22+,23-,25+/m0/s1
AuxInfo	1/0/N:19,20,21,18,8,7,3,4,10,9,11,22,23,5,6,24,1,2,13,12,14,15,16,25,17,30,26,27,28,29/E:(2,3)(14,15)(21,22)(27,28)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2s3;s1;s1;s2;s7;;s9;s8;s2s9;s10;s5;s6;s14s15;s11s12s13;s17;;;;;s22;s13s19;s20s21s22;s14;s15;s25;s23s24;s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;/rC:1.7326,-2.9984,0;.868,-.4979,0;1.7332,-1.9984,0;.8674,-1.4979,0;2.5998,-3.4964,0;.8648,-3.4954,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;2.5993,-4.5016,0;.8643,-4.5006,0;1.7315,-5.0088,0;1.736,1.0058,0;2.545,.4179,0;1.5755,3.8291,0;6.0431,3.6286,0;6.5501,4.9488,0;4.7229,4.1355,0;3.8093,3.7289,0;1.9822,2.9156,0;5.6365,4.5422,0;4.3223,-4.1953,0;.2583,-6.1424,0;5.2298,5.4558,0;2.8957,3.3222,0;2.3753,-5.7739,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7702,-3.0263,0;3.0923,-3.583,0;.3723,-3.5815,0;.695,-3.0251,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;3.1268,1.5668,0;2.7719,-4.9708,0;.3721,-4.4125,0;1.4091,-5.391,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;5.5863,3.4253,0;6.4999,3.8319,0;6.2465,3.1718,0;6.7534,4.4921,0;6.3467,5.4056,0;7.0069,5.1522,0;4.9262,3.6787,0;4.5196,4.5923,0;3.606,4.1857,0;4.0126,3.2721,0;1.5254,2.7122,0;4.6442,-4.5778,0;-.2344,-6.227,0;5.5238,5.8603,0;
Duplicates	ChEBI184739
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184739.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184739.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184739.sdf