CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106537 (6904)

Formula C₃₁H₅₀F₂O

MW 476.74

InChIKey VPOSKNDSYACJGO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 84

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 8.29

logP 10.6566

PSA 12.53

MR 147.872

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.20616

PM7_Total_Energy_ev -5708.55954

PM7_Electronic_Energy_ev -58984.91885

PM7_Dipole_Debye 3.00743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 499.15

PM7_COSMO_Volue_cubic_ang 717.87

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 8.803

PM7_Global_Hardness_ev 4.4015

PM7_Global_Softness_ev 0.22719527433829376

PM7_Chemical_Potential_ev -4.6945

PM7_Electronigativity_ev 4.6945

PM7_Back_Donation_Energy_ev -1.100375

PM7_Electrophilicity_ev 2.503502243553334

OPENEYE_Name (3~{S})-3-[(3~{E},7~{E},11~{E},15~{Z})-16-(2,2-difluorovinyl)-3,7,12,20-tetramethyl-henicosa-3,7,11,15-tetraenyl]-2,2-dimethyl-oxirane

SMILES C(=C(F)F)C(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)CCCC(C)C

Canonical_SMILES CC(CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CC[C@@H]1OC1(C)C)C)C)/C)/C=C(F)F)C

InChI 1/C31H50F2O/c1-24(2)13-10-19-28(23-30(32)33)20-12-18-26(4)15-9-8-14-25(3)16-11-17-27(5)21-22-29-31(6,7)34-29/h14-15,17,20,23-24,29H,8-13,16,18-19,21-22H2,1-7H3

InChI_3D 1S/C31H50F2O/c1-24(2)13-10-19-28(23-30(32)33)20-12-18-26(4)15-9-8-14-25(3)16-11-17-27(5)21-22-29-31(6,7)34-29/h14-15,17,20,23-24,29H,8-13,16,18-19,21-22H2,1-7H3/b25-14+,26-15+,27-17+,28-20-/t29-/m0/s1

AuxInfo 1/0/N:18,19,14,13,15,16,17,22,21,29,23,20,30,4,3,26,5,25,24,2,27,28,1,31,8,7,9,6,11,10,12,33,34,32/E:(1,2)(6,7)(32,33)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1w2;w3;w4;w5;d1;;s11;s7;s8;s9;s12;s12;;;s2;s3;s4s21;s5;s6;s7s20;s8s23;s9;s11s27;s24;s29;s18s19s30;s11s12;s10;s10;s1;s2;s3;s4;s5;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:7.8794,-5.194,0;6.1735,-4.8939,0;5.9271,-1.2967,0;3.1084,-2.3238,0;.1164,-4.3358,0;6.9398,-5.5364,0;6.6934,-1.9393,0;2.9351,-3.3087,0;-.6498,-3.6933,0;8.6457,-5.8365,0;;1,0,0;7.633,-1.5969,0;3.7014,-3.9512,0;-1.5894,-4.0356,0;2.6449,.5973,0;1.3033,-1.7235,0;7.2315,-9.6491,0;6.0734,-10.4607,0;6.3468,-3.909,0;4.9876,-1.6391,0;4.048,-1.9815,0;1.056,-3.9934,0;6.7665,-6.5212,0;6.5201,-2.9241,0;1.9956,-3.6511,0;-.4766,-2.7084,0;-.3033,-1.7235,0;6.5932,-7.5061,0;6.4199,-8.491,0;6.2466,-9.4759,0;.5,.8682,0;8.4724,-6.8214,0;9.5852,-5.4942,0;7.966,-4.7016,0;5.7038,-5.065,0;6.0138,-.8043,0;2.7253,-2.0026,0;.0298,-4.8282,0;-.47,.1707,0;7.4618,-1.1271,0;7.8042,-2.0667,0;8.1028,-1.4257,0;4.0227,-3.5681,0;3.3802,-4.3343,0;4.0846,-4.2725,0;-1.4182,-4.5054,0;-1.7606,-3.5658,0;-2.0592,-4.2068,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;7.3182,-9.1567,0;7.1449,-10.1416,0;7.724,-9.7358,0;6.5658,-10.5474,0;5.5809,-10.3741,0;5.9867,-10.9532,0;5.8544,-3.8223,0;6.8393,-3.9956,0;5.1587,-2.1089,0;4.8164,-1.1693,0;3.8768,-1.5117,0;4.2192,-2.4512,0;.8848,-3.5236,0;1.2272,-4.4632,0;7.259,-6.6079,0;6.2741,-6.4346,0;7.0126,-3.0108,0;6.0277,-2.8375,0;2.1668,-4.1208,0;1.8244,-3.1813,0;-.969,-2.6217,0;.0159,-2.795,0;.1892,-1.8102,0;-.7957,-1.6369,0;7.0857,-7.5928,0;6.1008,-7.4195,0;6.9124,-8.5776,0;5.9275,-8.4043,0;5.7542,-9.3892,0;

Duplicates CHEMBL106537

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106537.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106537.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106537.sdf

Formula	C₃₁H₅₀F₂O
MW	476.74
InChIKey	VPOSKNDSYACJGO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	84
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	8.29
logP	10.6566
PSA	12.53
MR	147.872
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.20616
PM7_Total_Energy_ev	-5708.55954
PM7_Electronic_Energy_ev	-58984.91885
PM7_Dipole_Debye	3.00743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	499.15
PM7_COSMO_Volue_cubic_ang	717.87
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	8.803
PM7_Global_Hardness_ev	4.4015
PM7_Global_Softness_ev	0.22719527433829376
PM7_Chemical_Potential_ev	-4.6945
PM7_Electronigativity_ev	4.6945
PM7_Back_Donation_Energy_ev	-1.100375
PM7_Electrophilicity_ev	2.503502243553334
OPENEYE_Name	(3~{S})-3-[(3~{E},7~{E},11~{E},15~{Z})-16-(2,2-difluorovinyl)-3,7,12,20-tetramethyl-henicosa-3,7,11,15-tetraenyl]-2,2-dimethyl-oxirane
SMILES	C(=C(F)F)C(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)CCCC(C)C
Canonical_SMILES	CC(CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CC[C@@H]1OC1(C)C)C)C)/C)/C=C(F)F)C
InChI	1/C31H50F2O/c1-24(2)13-10-19-28(23-30(32)33)20-12-18-26(4)15-9-8-14-25(3)16-11-17-27(5)21-22-29-31(6,7)34-29/h14-15,17,20,23-24,29H,8-13,16,18-19,21-22H2,1-7H3
InChI_3D	1S/C31H50F2O/c1-24(2)13-10-19-28(23-30(32)33)20-12-18-26(4)15-9-8-14-25(3)16-11-17-27(5)21-22-29-31(6,7)34-29/h14-15,17,20,23-24,29H,8-13,16,18-19,21-22H2,1-7H3/b25-14+,26-15+,27-17+,28-20-/t29-/m0/s1
AuxInfo	1/0/N:18,19,14,13,15,16,17,22,21,29,23,20,30,4,3,26,5,25,24,2,27,28,1,31,8,7,9,6,11,10,12,33,34,32/E:(1,2)(6,7)(32,33)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1w2;w3;w4;w5;d1;;s11;s7;s8;s9;s12;s12;;;s2;s3;s4s21;s5;s6;s7s20;s8s23;s9;s11s27;s24;s29;s18s19s30;s11s12;s10;s10;s1;s2;s3;s4;s5;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:7.8794,-5.194,0;6.1735,-4.8939,0;5.9271,-1.2967,0;3.1084,-2.3238,0;.1164,-4.3358,0;6.9398,-5.5364,0;6.6934,-1.9393,0;2.9351,-3.3087,0;-.6498,-3.6933,0;8.6457,-5.8365,0;;1,0,0;7.633,-1.5969,0;3.7014,-3.9512,0;-1.5894,-4.0356,0;2.6449,.5973,0;1.3033,-1.7235,0;7.2315,-9.6491,0;6.0734,-10.4607,0;6.3468,-3.909,0;4.9876,-1.6391,0;4.048,-1.9815,0;1.056,-3.9934,0;6.7665,-6.5212,0;6.5201,-2.9241,0;1.9956,-3.6511,0;-.4766,-2.7084,0;-.3033,-1.7235,0;6.5932,-7.5061,0;6.4199,-8.491,0;6.2466,-9.4759,0;.5,.8682,0;8.4724,-6.8214,0;9.5852,-5.4942,0;7.966,-4.7016,0;5.7038,-5.065,0;6.0138,-.8043,0;2.7253,-2.0026,0;.0298,-4.8282,0;-.47,.1707,0;7.4618,-1.1271,0;7.8042,-2.0667,0;8.1028,-1.4257,0;4.0227,-3.5681,0;3.3802,-4.3343,0;4.0846,-4.2725,0;-1.4182,-4.5054,0;-1.7606,-3.5658,0;-2.0592,-4.2068,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;7.3182,-9.1567,0;7.1449,-10.1416,0;7.724,-9.7358,0;6.5658,-10.5474,0;5.5809,-10.3741,0;5.9867,-10.9532,0;5.8544,-3.8223,0;6.8393,-3.9956,0;5.1587,-2.1089,0;4.8164,-1.1693,0;3.8768,-1.5117,0;4.2192,-2.4512,0;.8848,-3.5236,0;1.2272,-4.4632,0;7.259,-6.6079,0;6.2741,-6.4346,0;7.0126,-3.0108,0;6.0277,-2.8375,0;2.1668,-4.1208,0;1.8244,-3.1813,0;-.969,-2.6217,0;.0159,-2.795,0;.1892,-1.8102,0;-.7957,-1.6369,0;7.0857,-7.5928,0;6.1008,-7.4195,0;6.9124,-8.5776,0;5.9275,-8.4043,0;5.7542,-9.3892,0;
Duplicates	CHEMBL106537
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106537.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106537.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106537.sdf