CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12973_p7 (10741)

Formula C₂₉H₂₉F₇NO₂

MW 556.55

InChIKey FLNYCRJBCNNHRH-HHKMAVPMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 6.91

logP 7.834

PSA 30.74

MR 135.398

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.48888

PM7_Total_Energy_ev -7983.7888

PM7_Electronic_Energy_ev -71990.53905

PM7_Dipole_Debye 22.35074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.283

PM7_LUMO_Energy_ev -4.801

PM7_COSMO_Area_square_ang 472.8

PM7_COSMO_Volue_cubic_ang 633.51

PM7_Electron_Affinity_ev 4.801

PM7_Ionization_Energy_ev 12.283

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -8.542

PM7_Electronigativity_ev 8.542

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 9.752173750334135

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

SMILES c1cc(ccc1C2C3C[NH+](CC3CCC2OC(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)C5=CC(=O)CC5)F

Canonical_SMILES O=C1CCC(=C1)[NH+]1C[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/p+1/fC29H29F7NO2/h37H/q+1

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/p+1/t16-,18-,25-,26+,27+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;4.4803,1.6633,0;4.5862,.6675,0;5.3945,2.0687,0;5.5657,.4582,0;6.0672,1.3285,0;.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;5.6008,3.0472,0;-.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;4.0473,1.9133,0;6.0225,.2549,0;5.411,-.0173,0;6.4005,1.7012,0;6.4723,1.0355,0;.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;3.6574,-.8382,0;

Duplicates DB12973_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12973_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12973_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12973_p7.sdf

Formula	C₂₉H₂₉F₇NO₂
MW	556.55
InChIKey	FLNYCRJBCNNHRH-HHKMAVPMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	6.91
logP	7.834
PSA	30.74
MR	135.398
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.48888
PM7_Total_Energy_ev	-7983.7888
PM7_Electronic_Energy_ev	-71990.53905
PM7_Dipole_Debye	22.35074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.283
PM7_LUMO_Energy_ev	-4.801
PM7_COSMO_Area_square_ang	472.8
PM7_COSMO_Volue_cubic_ang	633.51
PM7_Electron_Affinity_ev	4.801
PM7_Ionization_Energy_ev	12.283
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-8.542
PM7_Electronigativity_ev	8.542
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	9.752173750334135
OPENEYE_Name	3-[(2~{S},3~{a}~{R},4~{R},5~{S},7~{a}~{S})-5-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2,3,3~{a},4,5,6,7,7~{a}-octahydro-1~{H}-isoindol-2-ium-2-yl]cyclopent-2-en-1-one
SMILES	c1cc(ccc1C2C3C[NH+](CC3CCC2OC(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)C5=CC(=O)CC5)F
Canonical_SMILES	O=C1CCC(=C1)[NH+]1C[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/p+1/fC29H29F7NO2/h37H/q+1
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/p+1/t16-,18-,25-,26+,27+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;4.4803,1.6633,0;4.5862,.6675,0;5.3945,2.0687,0;5.5657,.4582,0;6.0672,1.3285,0;.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;5.6008,3.0472,0;-.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;4.0473,1.9133,0;6.0225,.2549,0;5.411,-.0173,0;6.4005,1.7012,0;6.4723,1.0355,0;.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;3.6574,-.8382,0;
Duplicates	DB12973_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12973_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12973_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12973_p7.sdf