CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11990_p0 (9714)

Formula C₂₄H₃₆F₃N₃O₂

MW 455.57

InChIKey UNVWTBOGMHPKJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 4.3757

PSA 46.62

MR 121.264

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.36134

PM7_Total_Energy_ev -5980.34244

PM7_Electronic_Energy_ev -52789.10386

PM7_Dipole_Debye 6.58334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 452.24

PM7_COSMO_Volue_cubic_ang 556.49

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 8.136

PM7_Global_Hardness_ev 4.068

PM7_Global_Softness_ev 0.24582104228121926

PM7_Chemical_Potential_ev -4.852

PM7_Electronigativity_ev 4.852

PM7_Back_Donation_Energy_ev -1.017

PM7_Electrophilicity_ev 2.8935476892822027

OPENEYE_Name (3~{S},4~{S})-~{N}-[(1~{R},3~{S})-3-isopropyl-3-[[(6~{R})-3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]methyl]cyclopentyl]-3-methoxy-tetrahydropyran-4-amine

SMILES c1c2c(ncc1C(F)(F)F)CCN(C2)CC3(CCC(C3)NC4CCOCC4OC)C(C)C

Canonical_SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C1)(CN1CCc2c(C1)cc(cn2)C(F)(F)F)C(C)C

InChI 1/C24H36F3N3O2/c1-16(2)23(7-4-19(11-23)29-21-6-9-32-14-22(21)31-3)15-30-8-5-20-17(13-30)10-18(12-28-20)24(25,26)27/h10,12,16,19,21-22,29H,4-9,11,13-15H2,1-3H3

InChI_3D 1S/C24H36F3N3O2/c1-16(2)23(7-4-19(11-23)29-21-6-9-32-14-22(21)31-3)15-30-8-5-20-17(13-30)10-18(12-28-20)24(25,26)27/h10,12,16,19,21-22,29H,4-9,11,13-15H2,1-3H3/t19-,21+,22-,23-/m1/s1

AuxInfo 1/0/N:19,20,21,8,7,10,9,12,13,1,11,2,6,14,22,23,3,4,15,5,16,17,18,24,30,31,32,25,27,26,29,28/E:(1,2)(25,26,27)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;s5;;s8;;;s7;s10;;s8s11;s10;s14s16;s9s11;;;;s18;s18s19s20;s4;s2d5;s6s12s22;s15s16;s13s14;s17s21;s24;s24;s24;s1;s2;s6;s6;s7;s7;s8;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;s23;s27;/rC:-.8766,-.498,0;.0043,1.0087,0;-1.7434,.0073,0;;-1.7391,1.0162,0;-2.6098,-.492,0;-2.6098,1.5258,0;-7.4682,-1.5462,0;-6.5995,-2.0444,0;-9.7768,2.2197,0;-6.2664,-.4572,0;-3.4805,1.0162,0;-10.1252,3.1626,0;-8.4977,3.7639,0;-7.265,-.5654,0;-8.7907,2.0537,0;-8.1494,2.821,0;-5.8601,-1.3712,0;-5.6334,-3.374,0;-4.2359,-3.5903,0;-5.7731,4.2052,0;-4.3458,-.494,0;-4.8265,-2.7834,0;.8632,-.5049,0;-.868,1.5198,0;-3.4805,.0073,0;-7.2718,1.1846,0;-9.4874,3.9395,0;-6.6372,3.7019,0;1.3681,.3584,0;.3584,-1.3681,0;1.7264,-1.0097,0;-.8794,-.998,0;.4386,1.2564,0;-2.2882,-.8749,0;-2.9305,-.8756,0;-2.9319,1.9082,0;-2.2877,1.9082,0;-7.9444,-1.3938,0;-7.6699,-2.0037,0;-6.8919,-2.45,0;-6.2264,-2.3773,0;-9.7734,1.7197,0;-10.2687,2.13,0;-5.791,-.3023,0;-6.3713,.0317,0;-3.9727,.9284,0;-3.6534,1.4854,0;-10.5565,2.9097,0;-10.4499,3.5428,0;-8.4982,4.2639,0;-8.0056,3.8522,0;-7.7625,-.5154,0;-8.959,1.5829,0;-7.8269,2.4389,0;-5.9288,-2.9705,0;-6.0369,-3.6693,0;-5.3381,-3.7775,0;-4.6394,-3.8856,0;-3.9406,-3.9938,0;-3.8324,-3.295,0;-5.5215,3.7732,0;-6.0248,4.6373,0;-5.3411,4.4569,0;-4.5964,-.0613,0;-4.0952,-.9266,0;-4.423,-2.4881,0;-6.8397,1.4362,0;

Duplicates DB11990_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11990_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11990_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11990_p0.sdf

Formula	C₂₄H₃₆F₃N₃O₂
MW	455.57
InChIKey	UNVWTBOGMHPKJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	4.3757
PSA	46.62
MR	121.264
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.36134
PM7_Total_Energy_ev	-5980.34244
PM7_Electronic_Energy_ev	-52789.10386
PM7_Dipole_Debye	6.58334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	452.24
PM7_COSMO_Volue_cubic_ang	556.49
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	8.136
PM7_Global_Hardness_ev	4.068
PM7_Global_Softness_ev	0.24582104228121926
PM7_Chemical_Potential_ev	-4.852
PM7_Electronigativity_ev	4.852
PM7_Back_Donation_Energy_ev	-1.017
PM7_Electrophilicity_ev	2.8935476892822027
OPENEYE_Name	(3~{S},4~{S})-~{N}-[(1~{R},3~{S})-3-isopropyl-3-[[(6~{R})-3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]methyl]cyclopentyl]-3-methoxy-tetrahydropyran-4-amine
SMILES	c1c2c(ncc1C(F)(F)F)CCN(C2)CC3(CCC(C3)NC4CCOCC4OC)C(C)C
Canonical_SMILES	CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C1)(CN1CCc2c(C1)cc(cn2)C(F)(F)F)C(C)C
InChI	1/C24H36F3N3O2/c1-16(2)23(7-4-19(11-23)29-21-6-9-32-14-22(21)31-3)15-30-8-5-20-17(13-30)10-18(12-28-20)24(25,26)27/h10,12,16,19,21-22,29H,4-9,11,13-15H2,1-3H3
InChI_3D	1S/C24H36F3N3O2/c1-16(2)23(7-4-19(11-23)29-21-6-9-32-14-22(21)31-3)15-30-8-5-20-17(13-30)10-18(12-28-20)24(25,26)27/h10,12,16,19,21-22,29H,4-9,11,13-15H2,1-3H3/t19-,21+,22-,23-/m1/s1
AuxInfo	1/0/N:19,20,21,8,7,10,9,12,13,1,11,2,6,14,22,23,3,4,15,5,16,17,18,24,30,31,32,25,27,26,29,28/E:(1,2)(25,26,27)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;s5;;s8;;;s7;s10;;s8s11;s10;s14s16;s9s11;;;;s18;s18s19s20;s4;s2d5;s6s12s22;s15s16;s13s14;s17s21;s24;s24;s24;s1;s2;s6;s6;s7;s7;s8;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;s23;s27;/rC:-.8766,-.498,0;.0043,1.0087,0;-1.7434,.0073,0;;-1.7391,1.0162,0;-2.6098,-.492,0;-2.6098,1.5258,0;-7.4682,-1.5462,0;-6.5995,-2.0444,0;-9.7768,2.2197,0;-6.2664,-.4572,0;-3.4805,1.0162,0;-10.1252,3.1626,0;-8.4977,3.7639,0;-7.265,-.5654,0;-8.7907,2.0537,0;-8.1494,2.821,0;-5.8601,-1.3712,0;-5.6334,-3.374,0;-4.2359,-3.5903,0;-5.7731,4.2052,0;-4.3458,-.494,0;-4.8265,-2.7834,0;.8632,-.5049,0;-.868,1.5198,0;-3.4805,.0073,0;-7.2718,1.1846,0;-9.4874,3.9395,0;-6.6372,3.7019,0;1.3681,.3584,0;.3584,-1.3681,0;1.7264,-1.0097,0;-.8794,-.998,0;.4386,1.2564,0;-2.2882,-.8749,0;-2.9305,-.8756,0;-2.9319,1.9082,0;-2.2877,1.9082,0;-7.9444,-1.3938,0;-7.6699,-2.0037,0;-6.8919,-2.45,0;-6.2264,-2.3773,0;-9.7734,1.7197,0;-10.2687,2.13,0;-5.791,-.3023,0;-6.3713,.0317,0;-3.9727,.9284,0;-3.6534,1.4854,0;-10.5565,2.9097,0;-10.4499,3.5428,0;-8.4982,4.2639,0;-8.0056,3.8522,0;-7.7625,-.5154,0;-8.959,1.5829,0;-7.8269,2.4389,0;-5.9288,-2.9705,0;-6.0369,-3.6693,0;-5.3381,-3.7775,0;-4.6394,-3.8856,0;-3.9406,-3.9938,0;-3.8324,-3.295,0;-5.5215,3.7732,0;-6.0248,4.6373,0;-5.3411,4.4569,0;-4.5964,-.0613,0;-4.0952,-.9266,0;-4.423,-2.4881,0;-6.8397,1.4362,0;
Duplicates	DB11990_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11990_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11990_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11990_p0.sdf