CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101763_p0_t0 (1897)

Formula C₂₄H₂₃F₆N₃O

MW 483.46

InChIKey ZTMDGDHDXPIEIO-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.55

logP 6.3077

PSA 41.15

MR 117.156

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.84227

PM7_Total_Energy_ev -6905.8249

PM7_Electronic_Energy_ev -55973.06691

PM7_Dipole_Debye 8.54344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 434.52

PM7_COSMO_Volue_cubic_ang 542.6

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 3.0827098781779663

OPENEYE_Name (1~{R},2~{S},3~{S})-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(1~{H}-imidazol-4-ylmethyl)-2-phenyl-piperidine

SMILES c1ccc(cc1)C2C(CCCN2Cc3c[nH]cn3)OCc4cc(cc(c4)C(F)(F)F)C(F)(F)F

Canonical_SMILES FC(c1cc(CO[C@H]2CCCN([C@H]2c2ccccc2)Cc2c[nH]cn2)cc(c1)C(F)(F)F)(F)F

InChI 1/C24H23F6N3O/c25-23(26,27)18-9-16(10-19(11-18)24(28,29)30)14-34-21-7-4-8-33(13-20-12-31-15-32-20)22(21)17-5-2-1-3-6-17/h1-3,5-6,9-12,15,21-22H,4,7-8,13-14H2,(H,31,32)/f/h31H

InChI_3D 1S/C24H23F6N3O/c25-23(26,27)18-9-16(10-19(11-18)24(28,29)30)14-34-21-7-4-8-33(13-20-12-31-15-32-20)22(21)17-5-2-1-3-6-17/h1-3,5-6,9-12,15,21-22H,4,7-8,13-14H2,(H,31,32)/t21-,22-/m0/s1

AuxInfo 1/1/N:1,2,3,16,4,5,17,18,6,7,8,9,22,21,10,12,11,13,14,15,20,19,23,24,29,30,31,32,33,34,26,25,27,28/E:(2,3)(5,6)(9,10)(18,19)(23,24)(25,26,27,28,29,30)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d4s5;d6s7;s6d8;d7s8;d9;;s16;s16;s11;s17s19;s12;s15;s13;s14;d10s15;s9s10;s18s19s22;s20s21;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s26;/rC:4.5695,.8424,0;3.9274,.0758,0;4.232,1.7838,0;2.9378,.2523,0;3.2424,1.9603,0;1.5001,-3.7946,0;3.1326,-3.2067,0;2.8255,-4.9143,0;-.8083,4.5993,0;.5008,5.553,0;2.5903,1.1954,0;2.1433,-3.0288,0;1.8362,-4.7364,0;3.4787,-4.1504,0;0,4.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.8031,-2.0885,0;0,3.0104,0;1.1897,-5.4994,0;4.463,-4.3274,0;.8094,4.6001,0;-.5037,5.552,0;0,2.0104,0;1.4629,-1.1481,0;1.9526,-6.1458,0;.4268,-4.8529,0;.5432,-6.2623,0;4.6399,-3.3432,0;4.286,-5.3116,0;5.4472,-4.5043,0;5.0617,.7546,0;4.0982,-.3942,0;4.5547,2.1657,0;2.6168,-.1311,0;3.0737,2.431,0;1.008,-3.7061,0;3.4542,-2.8238,0;2.9936,-5.3853,0;-1.2835,4.444,0;.7947,5.9575,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.36,.5838,0;1.3329,-2.2586,0;2.2732,-1.9184,0;.5,3.0104,0;-.5,3.0104,0;-.7987,5.9557,0;

Duplicates CHEMBL101763_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101763_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101763_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101763_p0_t0.sdf

Formula	C₂₄H₂₃F₆N₃O
MW	483.46
InChIKey	ZTMDGDHDXPIEIO-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.55
logP	6.3077
PSA	41.15
MR	117.156
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.84227
PM7_Total_Energy_ev	-6905.8249
PM7_Electronic_Energy_ev	-55973.06691
PM7_Dipole_Debye	8.54344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	434.52
PM7_COSMO_Volue_cubic_ang	542.6
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	3.0827098781779663
OPENEYE_Name	(1~{R},2~{S},3~{S})-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(1~{H}-imidazol-4-ylmethyl)-2-phenyl-piperidine
SMILES	c1ccc(cc1)C2C(CCCN2Cc3c[nH]cn3)OCc4cc(cc(c4)C(F)(F)F)C(F)(F)F
Canonical_SMILES	FC(c1cc(CO[C@H]2CCCN([C@H]2c2ccccc2)Cc2c[nH]cn2)cc(c1)C(F)(F)F)(F)F
InChI	1/C24H23F6N3O/c25-23(26,27)18-9-16(10-19(11-18)24(28,29)30)14-34-21-7-4-8-33(13-20-12-31-15-32-20)22(21)17-5-2-1-3-6-17/h1-3,5-6,9-12,15,21-22H,4,7-8,13-14H2,(H,31,32)/f/h31H
InChI_3D	1S/C24H23F6N3O/c25-23(26,27)18-9-16(10-19(11-18)24(28,29)30)14-34-21-7-4-8-33(13-20-12-31-15-32-20)22(21)17-5-2-1-3-6-17/h1-3,5-6,9-12,15,21-22H,4,7-8,13-14H2,(H,31,32)/t21-,22-/m0/s1
AuxInfo	1/1/N:1,2,3,16,4,5,17,18,6,7,8,9,22,21,10,12,11,13,14,15,20,19,23,24,29,30,31,32,33,34,26,25,27,28/E:(2,3)(5,6)(9,10)(18,19)(23,24)(25,26,27,28,29,30)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d4s5;d6s7;s6d8;d7s8;d9;;s16;s16;s11;s17s19;s12;s15;s13;s14;d10s15;s9s10;s18s19s22;s20s21;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s26;/rC:4.5695,.8424,0;3.9274,.0758,0;4.232,1.7838,0;2.9378,.2523,0;3.2424,1.9603,0;1.5001,-3.7946,0;3.1326,-3.2067,0;2.8255,-4.9143,0;-.8083,4.5993,0;.5008,5.553,0;2.5903,1.1954,0;2.1433,-3.0288,0;1.8362,-4.7364,0;3.4787,-4.1504,0;0,4.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.8031,-2.0885,0;0,3.0104,0;1.1897,-5.4994,0;4.463,-4.3274,0;.8094,4.6001,0;-.5037,5.552,0;0,2.0104,0;1.4629,-1.1481,0;1.9526,-6.1458,0;.4268,-4.8529,0;.5432,-6.2623,0;4.6399,-3.3432,0;4.286,-5.3116,0;5.4472,-4.5043,0;5.0617,.7546,0;4.0982,-.3942,0;4.5547,2.1657,0;2.6168,-.1311,0;3.0737,2.431,0;1.008,-3.7061,0;3.4542,-2.8238,0;2.9936,-5.3853,0;-1.2835,4.444,0;.7947,5.9575,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.36,.5838,0;1.3329,-2.2586,0;2.2732,-1.9184,0;.5,3.0104,0;-.5,3.0104,0;-.7987,5.9557,0;
Duplicates	CHEMBL101763_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101763_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101763_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101763_p0_t0.sdf