CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12122_p0 (9859)

Formula C₂₇H₃₁F₆N₃O

MW 527.56

InChIKey HUTHJVYJUPXHDF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 5.38

logP 5.3698

PSA 26.79

MR 136.073

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.58009

PM7_Total_Energy_ev -7382.381

PM7_Electronic_Energy_ev -61440.92177

PM7_Dipole_Debye 5.72928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 521.82

PM7_COSMO_Volue_cubic_ang 620.61

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 3.3495600811278097

OPENEYE_Name (2~{S})-~{N}-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-~{N}-methyl-2-phenyl-acetamide

SMILES c1ccc(cc1)C(C(=O)N(C)CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCN(CC3)CC4CC4

Canonical_SMILES O=C([C@H](c1ccccc1)N1CCN(CC1)CC1CC1)N(CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C

InChI 1/C27H31F6N3O/c1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-6,15-17,19,24H,7-14,18H2,1H3

InChI_3D 1S/C27H31F6N3O/c1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-6,15-17,19,24H,7-14,18H2,1H3/t24-/m0/s1

AuxInfo 1/0/N:21,1,2,3,4,5,14,15,22,24,16,17,18,19,6,7,8,23,20,10,9,11,12,25,13,26,27,32,33,34,35,36,37,30,28,29,31/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(22,23)(26,27)(28,29,30,31,32,33)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s14;;;s16;s17;s14s15;;s10;s20;s22;s9s13;s11;s12;s16s17s23;s18s19s25;s13s21s24;d13;s26;s26;s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-2.893,3.2626,0;-2.3955,4.1301,0;-2.3955,2.3951,0;-1.3903,4.1301,0;-1.3903,2.3951,0;5.8687,3.2633,0;5.8713,4.9984,0;7.3726,4.1287,0;-.8826,3.2626,0;5.3674,4.1286,0;6.8687,3.2589,0;6.8764,5.0029,0;1.8674,3.2626,0;-.1191,-3.4223,0;.5234,-4.1886,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.2476,0;1.8674,4.9947,0;4.3674,4.1286,0;.8674,-1.4976,0;3.3674,4.1286,0;.8674,3.2626,0;7.3662,2.3915,0;7.3777,5.8682,0;.8674,-.4976,0;.8674,1.5126,0;2.3674,4.1286,0;2.3674,2.3966,0;8.2337,2.889,0;6.4987,1.894,0;7.8637,1.524,0;6.5124,6.3695,0;8.243,5.3669,0;7.8789,6.7335,0;-3.393,3.2626,0;-2.6461,4.5628,0;-2.6461,1.9625,0;-1.1416,4.5638,0;-1.1416,1.9614,0;5.618,2.8306,0;5.6206,5.4311,0;7.8726,4.1265,0;-.5522,-3.6723,0;-.2903,-2.9525,0;.9561,-4.439,0;.2017,-4.5714,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3597,-3.3348,0;2.3004,5.2447,0;1.4344,4.7447,0;1.6174,5.4277,0;4.3674,3.6286,0;4.3674,4.6286,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.3674,3.6286,0;3.3674,4.6286,0;.8674,3.7626,0;

Duplicates DB12122_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12122_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12122_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12122_p0.sdf

Formula	C₂₇H₃₁F₆N₃O
MW	527.56
InChIKey	HUTHJVYJUPXHDF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	5.38
logP	5.3698
PSA	26.79
MR	136.073
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.58009
PM7_Total_Energy_ev	-7382.381
PM7_Electronic_Energy_ev	-61440.92177
PM7_Dipole_Debye	5.72928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	521.82
PM7_COSMO_Volue_cubic_ang	620.61
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	3.3495600811278097
OPENEYE_Name	(2~{S})-~{N}-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-~{N}-methyl-2-phenyl-acetamide
SMILES	c1ccc(cc1)C(C(=O)N(C)CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCN(CC3)CC4CC4
Canonical_SMILES	O=C([C@H](c1ccccc1)N1CCN(CC1)CC1CC1)N(CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
InChI	1/C27H31F6N3O/c1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-6,15-17,19,24H,7-14,18H2,1H3
InChI_3D	1S/C27H31F6N3O/c1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-6,15-17,19,24H,7-14,18H2,1H3/t24-/m0/s1
AuxInfo	1/0/N:21,1,2,3,4,5,14,15,22,24,16,17,18,19,6,7,8,23,20,10,9,11,12,25,13,26,27,32,33,34,35,36,37,30,28,29,31/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(22,23)(26,27)(28,29,30,31,32,33)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s14;;;s16;s17;s14s15;;s10;s20;s22;s9s13;s11;s12;s16s17s23;s18s19s25;s13s21s24;d13;s26;s26;s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-2.893,3.2626,0;-2.3955,4.1301,0;-2.3955,2.3951,0;-1.3903,4.1301,0;-1.3903,2.3951,0;5.8687,3.2633,0;5.8713,4.9984,0;7.3726,4.1287,0;-.8826,3.2626,0;5.3674,4.1286,0;6.8687,3.2589,0;6.8764,5.0029,0;1.8674,3.2626,0;-.1191,-3.4223,0;.5234,-4.1886,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.2476,0;1.8674,4.9947,0;4.3674,4.1286,0;.8674,-1.4976,0;3.3674,4.1286,0;.8674,3.2626,0;7.3662,2.3915,0;7.3777,5.8682,0;.8674,-.4976,0;.8674,1.5126,0;2.3674,4.1286,0;2.3674,2.3966,0;8.2337,2.889,0;6.4987,1.894,0;7.8637,1.524,0;6.5124,6.3695,0;8.243,5.3669,0;7.8789,6.7335,0;-3.393,3.2626,0;-2.6461,4.5628,0;-2.6461,1.9625,0;-1.1416,4.5638,0;-1.1416,1.9614,0;5.618,2.8306,0;5.6206,5.4311,0;7.8726,4.1265,0;-.5522,-3.6723,0;-.2903,-2.9525,0;.9561,-4.439,0;.2017,-4.5714,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3597,-3.3348,0;2.3004,5.2447,0;1.4344,4.7447,0;1.6174,5.4277,0;4.3674,3.6286,0;4.3674,4.6286,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.3674,3.6286,0;3.3674,4.6286,0;.8674,3.7626,0;
Duplicates	DB12122_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12122_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12122_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12122_p0.sdf