CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12973_p0 (10740)

Formula C₂₉H₂₈F₇NO₂

MW 555.54

InChIKey FLNYCRJBCNNHRH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 6.91

logP 7.6198

PSA 29.54

MR 134.435

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -393.79232

PM7_Total_Energy_ev -7977.45946

PM7_Electronic_Energy_ev -70619.19609

PM7_Dipole_Debye 6.864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.561

PM7_LUMO_Energy_ev -1.342

PM7_COSMO_Area_square_ang 477.26

PM7_COSMO_Volue_cubic_ang 628

PM7_Electron_Affinity_ev 1.342

PM7_Ionization_Energy_ev 8.561

PM7_Energy_Gap_ev 7.219

PM7_Global_Hardness_ev 3.6095

PM7_Global_Softness_ev 0.2770466823659787

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -0.902375

PM7_Electrophilicity_ev 3.396225550630281

OPENEYE_Name 3-[(3~{a}~{R},4~{R},5~{S},7~{a}~{S})-5-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3~{a},4,5,6,7,7~{a}-octahydroisoindol-2-yl]cyclopent-2-en-1-one

SMILES c1cc(ccc1C2C3CN(CC3CCC2OC(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)C5=CC(=O)CC5)F

Canonical_SMILES O=C1CCC(=C1)N1C[C@@H]2[C@@H](C1)[C@@H]([C@H](CC2)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)c1ccc(cc1)F

InChI 1/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3

InChI_3D 1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1

AuxInfo 1/0/N:26,1,2,18,3,4,16,17,19,5,6,7,13,20,21,27,8,23,9,10,11,12,14,15,24,25,22,28,29,33,34,35,36,37,38,39,30,31,32/E:(2,3)(5,6)(10,11)(20,21)(28,29)(31,32,33,34,35,36)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;;d13;s13;s14;s15s16;;s18;;;s8;s18s20;s21s22s23;s19s22;;s9s26;s10;s11;s14s20s21;d15;s25s27;s12;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;/rC:2.9752,-2.6713,0;1.6443,-3.7843,0;3.6201,-3.4424,0;2.2891,-4.5554,0;-2.5154,-5.4142,0;-.8847,-6.007,0;-2.2133,-7.1228,0;1.9906,-2.8462,0;-1.5312,-5.2373,0;-2.8598,-6.3531,0;-1.2225,-6.9537,0;3.2803,-4.3884,0;4.8734,.3073,0;4.2858,-.5035,0;5.8241,-.0031,0;4.8737,-1.3145,0;5.8287,-1.0033,0;.868,.5079,0;;2.6938,.311,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-1.8761,-3.2514,0;-.9357,-3.5917,0;-3.8448,-6.5257,0;-.5794,-7.7195,0;3.2858,-.5036,0;6.6321,.586,0;-.5955,-2.6514,0;3.9218,-5.1555,0;-3.6722,-7.5107,0;-4.0174,-5.5407,0;-4.8298,-6.6983,0;.1863,-7.0764,0;-1.3452,-8.3626,0;.0637,-8.4853,0;3.1464,-2.2015,0;1.1516,-3.8696,0;4.1124,-3.355,0;2.1159,-5.0245,0;-2.837,-5.0313,0;-.3926,-5.9186,0;-2.3855,-7.5922,0;4.719,.7829,0;5.0771,-1.7713,0;4.4405,-1.5643,0;6.3258,-.9494,0;5.9337,-1.4922,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;.5468,-1.8869,0;1.3023,-.2487,0;2.1405,-.7132,0;-.4925,-.9194,0;-2.0462,-3.7216,0;-2.3462,-3.0813,0;-1.7059,-2.7813,0;-.4656,-3.7618,0;

Duplicates DB12973_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12973_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12973_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12973_p0.sdf

Formula	C₂₉H₂₈F₇NO₂
MW	555.54
InChIKey	FLNYCRJBCNNHRH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	6.91
logP	7.6198
PSA	29.54
MR	134.435
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-393.79232
PM7_Total_Energy_ev	-7977.45946
PM7_Electronic_Energy_ev	-70619.19609
PM7_Dipole_Debye	6.864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.561
PM7_LUMO_Energy_ev	-1.342
PM7_COSMO_Area_square_ang	477.26
PM7_COSMO_Volue_cubic_ang	628
PM7_Electron_Affinity_ev	1.342
PM7_Ionization_Energy_ev	8.561
PM7_Energy_Gap_ev	7.219
PM7_Global_Hardness_ev	3.6095
PM7_Global_Softness_ev	0.2770466823659787
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-0.902375
PM7_Electrophilicity_ev	3.396225550630281
OPENEYE_Name	3-[(3~{a}~{R},4~{R},5~{S},7~{a}~{S})-5-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3~{a},4,5,6,7,7~{a}-octahydroisoindol-2-yl]cyclopent-2-en-1-one
SMILES	c1cc(ccc1C2C3CN(CC3CCC2OC(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)C5=CC(=O)CC5)F
Canonical_SMILES	O=C1CCC(=C1)N1C[C@@H]2[C@@H](C1)[C@@H]([C@H](CC2)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)c1ccc(cc1)F
InChI	1/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3
InChI_3D	1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1
AuxInfo	1/0/N:26,1,2,18,3,4,16,17,19,5,6,7,13,20,21,27,8,23,9,10,11,12,14,15,24,25,22,28,29,33,34,35,36,37,38,39,30,31,32/E:(2,3)(5,6)(10,11)(20,21)(28,29)(31,32,33,34,35,36)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;;d13;s13;s14;s15s16;;s18;;;s8;s18s20;s21s22s23;s19s22;;s9s26;s10;s11;s14s20s21;d15;s25s27;s12;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;/rC:2.9752,-2.6713,0;1.6443,-3.7843,0;3.6201,-3.4424,0;2.2891,-4.5554,0;-2.5154,-5.4142,0;-.8847,-6.007,0;-2.2133,-7.1228,0;1.9906,-2.8462,0;-1.5312,-5.2373,0;-2.8598,-6.3531,0;-1.2225,-6.9537,0;3.2803,-4.3884,0;4.8734,.3073,0;4.2858,-.5035,0;5.8241,-.0031,0;4.8737,-1.3145,0;5.8287,-1.0033,0;.868,.5079,0;;2.6938,.311,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-1.8761,-3.2514,0;-.9357,-3.5917,0;-3.8448,-6.5257,0;-.5794,-7.7195,0;3.2858,-.5036,0;6.6321,.586,0;-.5955,-2.6514,0;3.9218,-5.1555,0;-3.6722,-7.5107,0;-4.0174,-5.5407,0;-4.8298,-6.6983,0;.1863,-7.0764,0;-1.3452,-8.3626,0;.0637,-8.4853,0;3.1464,-2.2015,0;1.1516,-3.8696,0;4.1124,-3.355,0;2.1159,-5.0245,0;-2.837,-5.0313,0;-.3926,-5.9186,0;-2.3855,-7.5922,0;4.719,.7829,0;5.0771,-1.7713,0;4.4405,-1.5643,0;6.3258,-.9494,0;5.9337,-1.4922,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;.5468,-1.8869,0;1.3023,-.2487,0;2.1405,-.7132,0;-.4925,-.9194,0;-2.0462,-3.7216,0;-2.3462,-3.0813,0;-1.7059,-2.7813,0;-.4656,-3.7618,0;
Duplicates	DB12973_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12973_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12973_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12973_p0.sdf