CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102878 (2990)

Formula C₂₉H₄₄F₂O₃

MW 478.66

InChIKey ORTGXZCQMPPWBC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 6.6502

PSA 60.69

MR 136.682

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.71889

PM7_Total_Energy_ev -5973.82537

PM7_Electronic_Energy_ev -57644.32578

PM7_Dipole_Debye 3.98011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev 0.041

PM7_COSMO_Area_square_ang 489.24

PM7_COSMO_Volue_cubic_ang 641.05

PM7_Electron_Affinity_ev -0.041

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -4.2525

PM7_Electronigativity_ev 4.2525

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 2.1059457610341212

OPENEYE_Name (1~{S},3~{R},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-1-[(1~{R})-5-ethyl-4,4-difluoro-5-hydroxy-1-methyl-heptyl]-7~{a}-methyl-3~{a},5,6,7-tetrahydro-3~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

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

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

InChI 1/C29H44F2O3/c1-6-28(34,7-2)29(30,31)16-14-19(3)24-12-13-25-21(9-8-15-27(24,25)5)10-11-22-17-23(32)18-26(33)20(22)4/h10-12,19,23,25-26,32-34H,4,6-9,13-18H2,1-3,5H3

InChI_3D 1S/C29H44F2O3/c1-6-28(34,7-2)29(30,31)16-14-19(3)24-12-13-25-21(9-8-15-27(24,25)5)10-11-22-17-23(32)18-26(33)20(22)4/h10-12,19,23,25-26,32-34H,4,6-9,13-18H2,1-3,5H3/b21-10+,22-11-/t19-,23+,25+,26-,27-/m1/s1

AuxInfo 1/0/N:20,21,22,6,19,23,24,12,11,8,7,1,9,25,13,26,10,14,27,3,5,4,17,2,16,15,18,28,29,33,34,31,30,32/E:(1,2)(6,7)(30,31)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;w4;w5s7;s1;s4;s5;s11;s12;;s3s14;s5s9;s10s14;s2s13s16;s18;;;;s20;s21;;s25;s2s22s25;s23s24;s26s28;s15;s17;s28;s29;s29;s1;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s30;s31;s32;/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;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;2.545,.4179,0;2.979,5.43,0;5.4991,6.714,0;2.0518,2.5769,0;3.93,5.121,0;5.1901,5.763,0;3.9539,1.9588,0;4.2629,2.9098,0;3.0029,2.2678,0;4.881,4.8119,0;4.572,3.8609,0;3.203,-6.1435,0;-.8656,-4.2011,0;5.8321,4.5029,0;3.621,4.1699,0;5.523,3.5518,0;3.7858,.5022,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;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;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;3.1335,5.9056,0;2.8244,4.9545,0;2.5034,5.5846,0;5.0236,6.8685,0;5.9747,6.5595,0;5.6537,7.1895,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;3.7755,4.6455,0;4.0845,5.5965,0;5.6656,5.6085,0;4.7146,5.9175,0;3.7994,1.4833,0;4.4294,1.8043,0;3.7874,3.0644,0;4.7385,2.7553,0;3.1574,2.7434,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;6.2037,4.8374,0;

Duplicates CHEMBL102878

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102878.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102878.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102878.sdf

Formula	C₂₉H₄₄F₂O₃
MW	478.66
InChIKey	ORTGXZCQMPPWBC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	6.6502
PSA	60.69
MR	136.682
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.71889
PM7_Total_Energy_ev	-5973.82537
PM7_Electronic_Energy_ev	-57644.32578
PM7_Dipole_Debye	3.98011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	0.041
PM7_COSMO_Area_square_ang	489.24
PM7_COSMO_Volue_cubic_ang	641.05
PM7_Electron_Affinity_ev	-0.041
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-4.2525
PM7_Electronigativity_ev	4.2525
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	2.1059457610341212
OPENEYE_Name	(1~{S},3~{R},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-1-[(1~{R})-5-ethyl-4,4-difluoro-5-hydroxy-1-methyl-heptyl]-7~{a}-methyl-3~{a},5,6,7-tetrahydro-3~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C1=C(C2(CCCC(=CC=C3C(=C)C(CC(C3)O)O)C2C1)C)C(C)CCC(C(CC)(CC)O)(F)F
Canonical_SMILES	CCC(C(CC[C@H](C1=CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@H](O)C[C@H](C1=C)O)C)(F)F)(CC)O
InChI	1/C29H44F2O3/c1-6-28(34,7-2)29(30,31)16-14-19(3)24-12-13-25-21(9-8-15-27(24,25)5)10-11-22-17-23(32)18-26(33)20(22)4/h10-12,19,23,25-26,32-34H,4,6-9,13-18H2,1-3,5H3
InChI_3D	1S/C29H44F2O3/c1-6-28(34,7-2)29(30,31)16-14-19(3)24-12-13-25-21(9-8-15-27(24,25)5)10-11-22-17-23(32)18-26(33)20(22)4/h10-12,19,23,25-26,32-34H,4,6-9,13-18H2,1-3,5H3/b21-10+,22-11-/t19-,23+,25+,26-,27-/m1/s1
AuxInfo	1/0/N:20,21,22,6,19,23,24,12,11,8,7,1,9,25,13,26,10,14,27,3,5,4,17,2,16,15,18,28,29,33,34,31,30,32/E:(1,2)(6,7)(30,31)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;w4;w5s7;s1;s4;s5;s11;s12;;s3s14;s5s9;s10s14;s2s13s16;s18;;;;s20;s21;;s25;s2s22s25;s23s24;s26s28;s15;s17;s28;s29;s29;s1;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s30;s31;s32;/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;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;2.545,.4179,0;2.979,5.43,0;5.4991,6.714,0;2.0518,2.5769,0;3.93,5.121,0;5.1901,5.763,0;3.9539,1.9588,0;4.2629,2.9098,0;3.0029,2.2678,0;4.881,4.8119,0;4.572,3.8609,0;3.203,-6.1435,0;-.8656,-4.2011,0;5.8321,4.5029,0;3.621,4.1699,0;5.523,3.5518,0;3.7858,.5022,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;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;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;3.1335,5.9056,0;2.8244,4.9545,0;2.5034,5.5846,0;5.0236,6.8685,0;5.9747,6.5595,0;5.6537,7.1895,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;3.7755,4.6455,0;4.0845,5.5965,0;5.6656,5.6085,0;4.7146,5.9175,0;3.7994,1.4833,0;4.4294,1.8043,0;3.7874,3.0644,0;4.7385,2.7553,0;3.1574,2.7434,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;6.2037,4.8374,0;
Duplicates	CHEMBL102878
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102878.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102878.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102878.sdf