CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111998_p0 (13116)

Formula C₂₈H₃₆F₃N₃O₂

MW 503.61

InChIKey MUZZKZIHYIHBGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.25

logP 5.2951

PSA 47.02

MR 147.041

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.76955

PM7_Total_Energy_ev -6472.16

PM7_Electronic_Energy_ev -59263.07177

PM7_Dipole_Debye 6.84134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 492.1

PM7_COSMO_Volue_cubic_ang 622.49

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -4.5995

PM7_Electronigativity_ev 4.5995

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 2.6434337435961512

OPENEYE_Name (2-hydroxy-6-methyl-phenyl)-[4-methyl-4-[(1~{R},3~{S},4~{S})-3-methyl-4-[(1~{S})-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-piperidyl]methanone

SMILES c1cc(c(c(c1)O)C(=O)N2CCC(CC2)(C)N3CCN(C(C3)C)C(c4ccc(cc4)C(F)(F)F)C)C

Canonical_SMILES C[C@H]1CN(CCN1[C@H](c1ccc(cc1)C(F)(F)F)C)C1(C)CCN(CC1)C(=O)c1c(C)cccc1O

InChI 1/C28H36F3N3O2/c1-19-6-5-7-24(35)25(19)26(36)32-14-12-27(4,13-15-32)33-16-17-34(20(2)18-33)21(3)22-8-10-23(11-9-22)28(29,30)31/h5-11,20-21,35H,12-18H2,1-4H3

InChI_3D 1S/C28H36F3N3O2/c1-19-6-5-7-24(35)25(19)26(36)32-14-12-27(4,13-15-32)33-16-17-34(20(2)18-33)21(3)22-8-10-23(11-9-22)28(29,30)31/h5-11,20-21,35H,12-18H2,1-4H3/t20-,21-/m0/s1

AuxInfo 1/0/N:23,24,26,25,1,2,7,3,4,5,6,14,15,16,17,18,19,20,11,21,27,9,10,12,8,13,22,28,34,35,36,29,30,31,33,32/E:(8,9)(10,11)(12,13)(14,15)(29,30,31)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s5d6;s2d8;d7s8;s8;;;s14;s15;;s18;;s20;s14s15;s11;s21;s22;;s9s26;s10;s13s16s17;s18s20s22;s19s21s27;d13;s12;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s33;/rC:3.2476,4.8957,0;2.3786,5.3907,0;-4.3157,-6.5045,0;-5.6459,-5.3906,0;-4.9611,-7.2752,0;-6.2913,-6.1612,0;3.2505,3.8905,0;1.5155,3.8854,0;-4.6614,-5.5661,0;-5.9522,-7.1075,0;1.5126,4.8906,0;2.3845,3.3803,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.7781,-2.2801,0;-1.4234,-3.0506,0;-2.1081,-1.1662,0;-2.7534,-1.9368,0;;.6458,5.3893,0;-3.877,-.5952,0;1.1236,-1.3417,0;-4.3045,-3.5824,0;-3.5378,-4.2245,0;-6.5942,-7.8741,0;0,2.0104,0;-1.1236,-1.3417,0;-2.4142,-2.8828,0;-.866,3.5104,0;2.3875,2.3803,0;-5.8275,-8.5162,0;-7.3609,-7.2321,0;-7.2362,-8.6408,0;3.6795,5.1476,0;2.3771,5.8907,0;-3.8231,-6.5902,0;-5.8167,-4.9207,0;-4.7883,-7.7444,0;-6.7835,-6.0734,0;3.685,3.6431,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3457,-2.0289,0;-.4559,-2.6625,0;-.9896,-3.2994,0;-1.5921,-3.5213,0;-2.5411,-.9163,0;-1.9366,-.6966,0;-3.1871,-2.1856,0;.3965,4.9559,0;.8952,5.8227,0;.2124,5.6386,0;-4.2603,-.9162,0;-3.4937,-.2741,0;-4.198,-.2118,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-3.9834,-3.1991,0;-4.6255,-3.9658,0;-4.6878,-3.2614,0;-3.1545,-4.5455,0;2.8212,2.1315,0;

Duplicates CHEMBL111998_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111998_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111998_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111998_p0.sdf

Formula	C₂₈H₃₆F₃N₃O₂
MW	503.61
InChIKey	MUZZKZIHYIHBGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.25
logP	5.2951
PSA	47.02
MR	147.041
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.76955
PM7_Total_Energy_ev	-6472.16
PM7_Electronic_Energy_ev	-59263.07177
PM7_Dipole_Debye	6.84134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	492.1
PM7_COSMO_Volue_cubic_ang	622.49
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-4.5995
PM7_Electronigativity_ev	4.5995
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	2.6434337435961512
OPENEYE_Name	(2-hydroxy-6-methyl-phenyl)-[4-methyl-4-[(1~{R},3~{S},4~{S})-3-methyl-4-[(1~{S})-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-piperidyl]methanone
SMILES	c1cc(c(c(c1)O)C(=O)N2CCC(CC2)(C)N3CCN(C(C3)C)C(c4ccc(cc4)C(F)(F)F)C)C
Canonical_SMILES	C[C@H]1CN(CCN1[C@H](c1ccc(cc1)C(F)(F)F)C)C1(C)CCN(CC1)C(=O)c1c(C)cccc1O
InChI	1/C28H36F3N3O2/c1-19-6-5-7-24(35)25(19)26(36)32-14-12-27(4,13-15-32)33-16-17-34(20(2)18-33)21(3)22-8-10-23(11-9-22)28(29,30)31/h5-11,20-21,35H,12-18H2,1-4H3
InChI_3D	1S/C28H36F3N3O2/c1-19-6-5-7-24(35)25(19)26(36)32-14-12-27(4,13-15-32)33-16-17-34(20(2)18-33)21(3)22-8-10-23(11-9-22)28(29,30)31/h5-11,20-21,35H,12-18H2,1-4H3/t20-,21-/m0/s1
AuxInfo	1/0/N:23,24,26,25,1,2,7,3,4,5,6,14,15,16,17,18,19,20,11,21,27,9,10,12,8,13,22,28,34,35,36,29,30,31,33,32/E:(8,9)(10,11)(12,13)(14,15)(29,30,31)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s5d6;s2d8;d7s8;s8;;;s14;s15;;s18;;s20;s14s15;s11;s21;s22;;s9s26;s10;s13s16s17;s18s20s22;s19s21s27;d13;s12;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s33;/rC:3.2476,4.8957,0;2.3786,5.3907,0;-4.3157,-6.5045,0;-5.6459,-5.3906,0;-4.9611,-7.2752,0;-6.2913,-6.1612,0;3.2505,3.8905,0;1.5155,3.8854,0;-4.6614,-5.5661,0;-5.9522,-7.1075,0;1.5126,4.8906,0;2.3845,3.3803,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.7781,-2.2801,0;-1.4234,-3.0506,0;-2.1081,-1.1662,0;-2.7534,-1.9368,0;;.6458,5.3893,0;-3.877,-.5952,0;1.1236,-1.3417,0;-4.3045,-3.5824,0;-3.5378,-4.2245,0;-6.5942,-7.8741,0;0,2.0104,0;-1.1236,-1.3417,0;-2.4142,-2.8828,0;-.866,3.5104,0;2.3875,2.3803,0;-5.8275,-8.5162,0;-7.3609,-7.2321,0;-7.2362,-8.6408,0;3.6795,5.1476,0;2.3771,5.8907,0;-3.8231,-6.5902,0;-5.8167,-4.9207,0;-4.7883,-7.7444,0;-6.7835,-6.0734,0;3.685,3.6431,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3457,-2.0289,0;-.4559,-2.6625,0;-.9896,-3.2994,0;-1.5921,-3.5213,0;-2.5411,-.9163,0;-1.9366,-.6966,0;-3.1871,-2.1856,0;.3965,4.9559,0;.8952,5.8227,0;.2124,5.6386,0;-4.2603,-.9162,0;-3.4937,-.2741,0;-4.198,-.2118,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-3.9834,-3.1991,0;-4.6255,-3.9658,0;-4.6878,-3.2614,0;-3.1545,-4.5455,0;2.8212,2.1315,0;
Duplicates	CHEMBL111998_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111998_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111998_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111998_p0.sdf