CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15437 (12463)

Formula C₃₁H₃₄F₇NO₃

MW 601.61

InChIKey GBHPDJQHZADVAA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.46

logP 9.4789

PSA 38.77

MR 148.928

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -467.49509

PM7_Total_Energy_ev -8600.24797

PM7_Electronic_Energy_ev -81190.1013

PM7_Dipole_Debye 5.64191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -1.458

PM7_COSMO_Area_square_ang 524.89

PM7_COSMO_Volue_cubic_ang 702.14

PM7_Electron_Affinity_ev 1.458

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -5.359

PM7_Electronigativity_ev 5.359

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 3.68096398359395

OPENEYE_Name (4~{S},5~{R})-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-5-isopropyl-2-methoxy-phenyl)-5,5-dimethyl-cyclohexen-1-yl]methyl]-4-methyl-oxazolidin-2-one

SMILES c1c(c(cc(c1C(C)C)F)OC)C2=C(CC(CC2)(C)C)CN3C(=O)OC(C3C)c4cc(cc(c4)C(F)(F)F)C(F)(F)F

Canonical_SMILES COc1cc(F)c(cc1C1=C(CN2C(=O)O[C@@H]([C@@H]2C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)CC(CC1)(C)C)C(C)C

InChI 1/C31H34F7NO3/c1-16(2)23-12-24(26(41-6)13-25(23)32)22-7-8-29(4,5)14-19(22)15-39-17(3)27(42-28(39)40)18-9-20(30(33,34)35)11-21(10-18)31(36,37)38/h9-13,16-17,27H,7-8,14-15H2,1-6H3

InChI_3D 1S/C31H34F7NO3/c1-16(2)23-12-24(26(41-6)13-25(23)32)22-7-8-29(4,5)14-19(22)15-39-17(3)27(42-28(39)40)18-9-20(30(33,34)35)11-21(10-18)31(36,37)38/h9-13,16-17,27H,7-8,14-15H2,1-6H3/t17-,27-/m0/s1

AuxInfo 1/0/N:25,26,22,23,24,27,16,18,2,3,4,1,5,17,28,29,20,7,14,9,10,13,8,6,12,11,19,15,21,30,31,36,37,38,39,40,41,42,32,33,35,34/E:(1,2)(4,5)(9,10)(20,21)(30,31)(33,34,35,36,37,38)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2s3;s1;s2d4;d3s4;d5s6;s5d8;s6;d13;;s13;s14;s16;s7;s19;s17s18;s20;s21;s21;;;;s14;s8s25s26;s9;s10;s15s20s28;d15;s15s19;s11s27;s12;s30;s30;s30;s31;s31;s31;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;/rC:5.7563,-1.0311,0;-.3102,2.6847,0;-1.8129,1.8173,0;-1.8128,3.5523,0;4.5797,.5925,0;4.7615,-1.133,0;-.8077,1.8172,0;6.1649,-.1127,0;-.8076,3.5522,0;-2.3206,2.6848,0;4.1711,-.3259,0;5.5787,.7038,0;4.0502,-2.732,0;3.0554,-2.8339,0;1.3131,.9519,0;4.6406,-3.5391,0;2.6468,-3.7523,0;4.2321,-4.4575,0;-.3065,.9519,0;;3.2331,-4.5688,0;.1036,-.9946,0;1.6589,-5.3333,0;3.7193,-6.2499,0;7.2616,-1.0056,0;7.0578,.984,0;2.5876,.3758,0;2.0284,-1.417,0;7.1597,-.0108,0;-.3063,4.4175,0;-3.3206,2.6849,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;3.1768,-.4322,0;5.9851,1.6175,0;-1.1716,4.9188,0;.559,3.9162,0;.195,5.2828,0;-3.3206,1.6849,0;-3.3205,3.6849,0;-4.3206,2.6849,0;6.0498,-1.4359,0;.1898,2.6847,0;-2.0617,1.3835,0;-2.0615,3.986,0;4.2845,.9961,0;5.0555,-3.8182,0;4.9872,-3.1787,0;2.2328,-3.472,0;2.2982,-4.1107,0;4.1993,-4.9565,0;4.7175,-4.5774,0;-.7634,.7488,0;-.4893,-.1031,0;.601,-.9428,0;-.3937,-1.0464,0;.1555,-1.4919,0;1.4405,-4.8836,0;1.2092,-5.5518,0;1.8774,-5.7831,0;3.239,-6.3888,0;4.1996,-6.111,0;3.8582,-6.7302,0;6.7642,-1.0565,0;7.759,-.9546,0;7.3126,-1.503,0;7.5552,1.035,0;6.5604,.9331,0;7.0069,1.4814,0;2.9916,.6704,0;2.1836,.0812,0;2.293,.7798,0;1.6236,-1.7104,0;2.4332,-1.1235,0;7.6571,.0402,0;

Duplicates DB15437

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15437.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15437.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15437.sdf

Formula	C₃₁H₃₄F₇NO₃
MW	601.61
InChIKey	GBHPDJQHZADVAA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.46
logP	9.4789
PSA	38.77
MR	148.928
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-467.49509
PM7_Total_Energy_ev	-8600.24797
PM7_Electronic_Energy_ev	-81190.1013
PM7_Dipole_Debye	5.64191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-1.458
PM7_COSMO_Area_square_ang	524.89
PM7_COSMO_Volue_cubic_ang	702.14
PM7_Electron_Affinity_ev	1.458
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-5.359
PM7_Electronigativity_ev	5.359
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	3.68096398359395
OPENEYE_Name	(4~{S},5~{R})-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-5-isopropyl-2-methoxy-phenyl)-5,5-dimethyl-cyclohexen-1-yl]methyl]-4-methyl-oxazolidin-2-one
SMILES	c1c(c(cc(c1C(C)C)F)OC)C2=C(CC(CC2)(C)C)CN3C(=O)OC(C3C)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
Canonical_SMILES	COc1cc(F)c(cc1C1=C(CN2C(=O)O[C@@H]([C@@H]2C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)CC(CC1)(C)C)C(C)C
InChI	1/C31H34F7NO3/c1-16(2)23-12-24(26(41-6)13-25(23)32)22-7-8-29(4,5)14-19(22)15-39-17(3)27(42-28(39)40)18-9-20(30(33,34)35)11-21(10-18)31(36,37)38/h9-13,16-17,27H,7-8,14-15H2,1-6H3
InChI_3D	1S/C31H34F7NO3/c1-16(2)23-12-24(26(41-6)13-25(23)32)22-7-8-29(4,5)14-19(22)15-39-17(3)27(42-28(39)40)18-9-20(30(33,34)35)11-21(10-18)31(36,37)38/h9-13,16-17,27H,7-8,14-15H2,1-6H3/t17-,27-/m0/s1
AuxInfo	1/0/N:25,26,22,23,24,27,16,18,2,3,4,1,5,17,28,29,20,7,14,9,10,13,8,6,12,11,19,15,21,30,31,36,37,38,39,40,41,42,32,33,35,34/E:(1,2)(4,5)(9,10)(20,21)(30,31)(33,34,35,36,37,38)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2s3;s1;s2d4;d3s4;d5s6;s5d8;s6;d13;;s13;s14;s16;s7;s19;s17s18;s20;s21;s21;;;;s14;s8s25s26;s9;s10;s15s20s28;d15;s15s19;s11s27;s12;s30;s30;s30;s31;s31;s31;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;/rC:5.7563,-1.0311,0;-.3102,2.6847,0;-1.8129,1.8173,0;-1.8128,3.5523,0;4.5797,.5925,0;4.7615,-1.133,0;-.8077,1.8172,0;6.1649,-.1127,0;-.8076,3.5522,0;-2.3206,2.6848,0;4.1711,-.3259,0;5.5787,.7038,0;4.0502,-2.732,0;3.0554,-2.8339,0;1.3131,.9519,0;4.6406,-3.5391,0;2.6468,-3.7523,0;4.2321,-4.4575,0;-.3065,.9519,0;;3.2331,-4.5688,0;.1036,-.9946,0;1.6589,-5.3333,0;3.7193,-6.2499,0;7.2616,-1.0056,0;7.0578,.984,0;2.5876,.3758,0;2.0284,-1.417,0;7.1597,-.0108,0;-.3063,4.4175,0;-3.3206,2.6849,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;3.1768,-.4322,0;5.9851,1.6175,0;-1.1716,4.9188,0;.559,3.9162,0;.195,5.2828,0;-3.3206,1.6849,0;-3.3205,3.6849,0;-4.3206,2.6849,0;6.0498,-1.4359,0;.1898,2.6847,0;-2.0617,1.3835,0;-2.0615,3.986,0;4.2845,.9961,0;5.0555,-3.8182,0;4.9872,-3.1787,0;2.2328,-3.472,0;2.2982,-4.1107,0;4.1993,-4.9565,0;4.7175,-4.5774,0;-.7634,.7488,0;-.4893,-.1031,0;.601,-.9428,0;-.3937,-1.0464,0;.1555,-1.4919,0;1.4405,-4.8836,0;1.2092,-5.5518,0;1.8774,-5.7831,0;3.239,-6.3888,0;4.1996,-6.111,0;3.8582,-6.7302,0;6.7642,-1.0565,0;7.759,-.9546,0;7.3126,-1.503,0;7.5552,1.035,0;6.5604,.9331,0;7.0069,1.4814,0;2.9916,.6704,0;2.1836,.0812,0;2.293,.7798,0;1.6236,-1.7104,0;2.4332,-1.1235,0;7.6571,.0402,0;
Duplicates	DB15437
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15437.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15437.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15437.sdf