CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06194 (5705)

Formula C₂₉H₄₃FO₂

MW 442.66

InChIKey LRLWXBHFPGSUOX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 7.1582

PSA 40.46

MR 134.958

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.23148

PM7_Total_Energy_ev -5198.50402

PM7_Electronic_Energy_ev -50543.02232

PM7_Dipole_Debye 4.6821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev 0.084

PM7_COSMO_Area_square_ang 472.45

PM7_COSMO_Volue_cubic_ang 609.77

PM7_Electron_Affinity_ev -0.084

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 8.646

PM7_Global_Hardness_ev 4.323

PM7_Global_Softness_ev 0.2313208420078649

PM7_Chemical_Potential_ev -4.239

PM7_Electronigativity_ev 4.239

PM7_Back_Donation_Energy_ev -1.08075

PM7_Electrophilicity_ev 2.078316099930604

OPENEYE_Name (1~{R},3~{Z},5~{S})-3-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-1-[(~{E},1~{S})-5-ethyl-5-hydroxy-1-methyl-hept-3-enyl]-7~{a}-methyl-3~{a},5,6,7-tetrahydro-3~{H}-inden-4-ylidene]ethylidene]-5-fluoro-4-methylene-cyclohexanol

SMILES C1=C(C2(CCCC(=CC=C3C(=C)C(CC(C3)O)F)C2C1)C)C(C)CC=CC(CC)(CC)O

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

InChI 1/C29H43FO2/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(31)19-27(30)21(23)4/h8,12-14,17,20,24,26-27,31-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3

InChI_3D 1S/C29H43FO2/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(31)19-27(30)21(23)4/h8,12-14,17,20,24,26-27,31-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-/t20-,24+,26-,27-,28+/m0/s1

AuxInfo 1/0/N:22,23,24,6,21,26,27,9,14,25,13,8,7,1,11,15,10,12,16,28,3,5,4,19,2,18,17,20,29,32,30,31/E:(1,2)(6,7)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;w4;w5s7;;w9;s1;s4;s5;s13;s14;;s3s16;s5s11;s12s16;s2s15s18;s20;;;;s9;s22;s23;s2s24s25;s10s26s27;s19;s29;s17;s1;s6;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;/rC:3.2858,.5022,0;2.6938,1.3168,0;2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;3.8527,4.8832,0;3.1836,5.6264,0;2.6938,-.3126,0;.8625,-3.5018,0;;0,1.0058,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;.8575,-4.5069,0;1.736,1.0058,0;1.9242,2.7457,0;5.3948,5.9593,0;1.5906,7.1955,0;4.1857,2.6721,0;3.5437,3.9322,0;4.4437,6.2684,0;2.5416,6.8865,0;3.2346,2.9811,0;3.4927,6.5774,0;-.8656,-4.2011,0;3.8017,7.5285,0;2.9452,-5.4392,0;3.7858,.5022,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;4.3418,4.9872,0;2.6946,5.5225,0;3.1268,-.5626,0;2.4904,-.7694,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;.6878,-4.9772,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;5.2403,5.4838,0;5.5493,6.4349,0;5.8703,5.8048,0;1.7451,7.6711,0;1.4361,6.72,0;1.1151,7.3501,0;4.3402,3.1476,0;4.0312,2.1966,0;4.6612,2.5176,0;3.0682,4.0867,0;4.0192,3.7777,0;4.5983,6.7439,0;4.2892,5.7929,0;2.3871,6.411,0;2.6962,7.362,0;2.7591,3.1357,0;-1.1874,-4.5838,0;4.2908,7.6324,0;

Duplicates DB06194

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06194.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06194.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06194.sdf

Formula	C₂₉H₄₃FO₂
MW	442.66
InChIKey	LRLWXBHFPGSUOX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	7.1582
PSA	40.46
MR	134.958
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.23148
PM7_Total_Energy_ev	-5198.50402
PM7_Electronic_Energy_ev	-50543.02232
PM7_Dipole_Debye	4.6821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	0.084
PM7_COSMO_Area_square_ang	472.45
PM7_COSMO_Volue_cubic_ang	609.77
PM7_Electron_Affinity_ev	-0.084
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	8.646
PM7_Global_Hardness_ev	4.323
PM7_Global_Softness_ev	0.2313208420078649
PM7_Chemical_Potential_ev	-4.239
PM7_Electronigativity_ev	4.239
PM7_Back_Donation_Energy_ev	-1.08075
PM7_Electrophilicity_ev	2.078316099930604
OPENEYE_Name	(1~{R},3~{Z},5~{S})-3-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-1-[(~{E},1~{S})-5-ethyl-5-hydroxy-1-methyl-hept-3-enyl]-7~{a}-methyl-3~{a},5,6,7-tetrahydro-3~{H}-inden-4-ylidene]ethylidene]-5-fluoro-4-methylene-cyclohexanol
SMILES	C1=C(C2(CCCC(=CC=C3C(=C)C(CC(C3)O)F)C2C1)C)C(C)CC=CC(CC)(CC)O
Canonical_SMILES	CCC(/C=C/C[C@@H](C1=CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)F)C)(CC)O
InChI	1/C29H43FO2/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(31)19-27(30)21(23)4/h8,12-14,17,20,24,26-27,31-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3
InChI_3D	1S/C29H43FO2/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(31)19-27(30)21(23)4/h8,12-14,17,20,24,26-27,31-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-/t20-,24+,26-,27-,28+/m0/s1
AuxInfo	1/0/N:22,23,24,6,21,26,27,9,14,25,13,8,7,1,11,15,10,12,16,28,3,5,4,19,2,18,17,20,29,32,30,31/E:(1,2)(6,7)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;w4;w5s7;;w9;s1;s4;s5;s13;s14;;s3s16;s5s11;s12s16;s2s15s18;s20;;;;s9;s22;s23;s2s24s25;s10s26s27;s19;s29;s17;s1;s6;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;/rC:3.2858,.5022,0;2.6938,1.3168,0;2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;3.8527,4.8832,0;3.1836,5.6264,0;2.6938,-.3126,0;.8625,-3.5018,0;;0,1.0058,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;.8575,-4.5069,0;1.736,1.0058,0;1.9242,2.7457,0;5.3948,5.9593,0;1.5906,7.1955,0;4.1857,2.6721,0;3.5437,3.9322,0;4.4437,6.2684,0;2.5416,6.8865,0;3.2346,2.9811,0;3.4927,6.5774,0;-.8656,-4.2011,0;3.8017,7.5285,0;2.9452,-5.4392,0;3.7858,.5022,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;4.3418,4.9872,0;2.6946,5.5225,0;3.1268,-.5626,0;2.4904,-.7694,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;.6878,-4.9772,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;5.2403,5.4838,0;5.5493,6.4349,0;5.8703,5.8048,0;1.7451,7.6711,0;1.4361,6.72,0;1.1151,7.3501,0;4.3402,3.1476,0;4.0312,2.1966,0;4.6612,2.5176,0;3.0682,4.0867,0;4.0192,3.7777,0;4.5983,6.7439,0;4.2892,5.7929,0;2.3871,6.411,0;2.6962,7.362,0;2.7591,3.1357,0;-1.1874,-4.5838,0;4.2908,7.6324,0;
Duplicates	DB06194
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06194.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06194.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06194.sdf