CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101763_p0_t1 (1898)

Formula C₂₄H₂₄F₆N₃O

MW 484.47

InChIKey ZTMDGDHDXPIEIO-ZSGGXXBQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.55

logP 6.5219

PSA 42.35

MR 118.118

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.89275

PM7_Total_Energy_ev -6913.54226

PM7_Electronic_Energy_ev -56873.31628

PM7_Dipole_Debye 19.83793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.937

PM7_LUMO_Energy_ev -3.857

PM7_COSMO_Area_square_ang 437.23

PM7_COSMO_Volue_cubic_ang 546.43

PM7_Electron_Affinity_ev 3.857

PM7_Ionization_Energy_ev 12.937

PM7_Energy_Gap_ev 9.08

PM7_Global_Hardness_ev 4.54

PM7_Global_Softness_ev 0.22026431718061673

PM7_Chemical_Potential_ev -8.397

PM7_Electronigativity_ev 8.397

PM7_Back_Donation_Energy_ev -1.135

PM7_Electrophilicity_ev 7.765375440528635

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

SMILES c1ccc(cc1)C2C(CCC[NH+]2Cc3cnc[nH]3)OCc4cc(cc(c4)C(F)(F)F)C(F)(F)F

Canonical_SMILES FC(c1cc(CO[C@H]2CCC[N@@H+]([C@H]2c2ccccc2)Cc2cnc[nH]2)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)/p+1/fC24H24F6N3O/h32-33H/q+1

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)/p+1/t21-,22-/m0/s1

AuxInfo 1/1/N:1,2,3,16,4,5,17,18,6,7,8,9,22,21,10,12,11,13,14,15,20,19,23,24,29,30,31,32,33,34,25,26,27,28/E:(2,3)(5,6)(9,10)(18,19)(23,24)(25,26,27,28,29,30)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d4s5;d6s7;s6d8;d7s8;d9;;s16;s16;s11;s17s19;s12;s15;s13;s14;s9d10;s10s15;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;s27;/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;-1.5288,5.0836,0;-3.1467,4.9696,0;2.5903,1.1954,0;2.1433,-3.0288,0;1.8362,-4.7364,0;3.4787,-4.1504,0;-1.7718,4.1135,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.8031,-2.0885,0;-1.1275,3.3488,0;1.1897,-5.4994,0;4.463,-4.3274,0;-2.3789,5.6129,0;-2.7693,4.0388,0;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;-1.0653,5.271,0;-3.6318,5.0905,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-3.0329,3.6139,0;.3221,2.3928,0;

Duplicates CHEMBL101763_p0_t1;CHEMBL101763_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101763_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101763_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101763_p0_t1.sdf

Formula	C₂₄H₂₄F₆N₃O
MW	484.47
InChIKey	ZTMDGDHDXPIEIO-ZSGGXXBQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.55
logP	6.5219
PSA	42.35
MR	118.118
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.89275
PM7_Total_Energy_ev	-6913.54226
PM7_Electronic_Energy_ev	-56873.31628
PM7_Dipole_Debye	19.83793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.937
PM7_LUMO_Energy_ev	-3.857
PM7_COSMO_Area_square_ang	437.23
PM7_COSMO_Volue_cubic_ang	546.43
PM7_Electron_Affinity_ev	3.857
PM7_Ionization_Energy_ev	12.937
PM7_Energy_Gap_ev	9.08
PM7_Global_Hardness_ev	4.54
PM7_Global_Softness_ev	0.22026431718061673
PM7_Chemical_Potential_ev	-8.397
PM7_Electronigativity_ev	8.397
PM7_Back_Donation_Energy_ev	-1.135
PM7_Electrophilicity_ev	7.765375440528635
OPENEYE_Name	(1~{R},2~{S},3~{S})-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(1~{H}-imidazol-5-ylmethyl)-2-phenyl-piperidin-1-ium
SMILES	c1ccc(cc1)C2C(CCC[NH+]2Cc3cnc[nH]3)OCc4cc(cc(c4)C(F)(F)F)C(F)(F)F
Canonical_SMILES	FC(c1cc(CO[C@H]2CCC[N@@H+]([C@H]2c2ccccc2)Cc2cnc[nH]2)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)/p+1/fC24H24F6N3O/h32-33H/q+1
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)/p+1/t21-,22-/m0/s1
AuxInfo	1/1/N:1,2,3,16,4,5,17,18,6,7,8,9,22,21,10,12,11,13,14,15,20,19,23,24,29,30,31,32,33,34,25,26,27,28/E:(2,3)(5,6)(9,10)(18,19)(23,24)(25,26,27,28,29,30)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d4s5;d6s7;s6d8;d7s8;d9;;s16;s16;s11;s17s19;s12;s15;s13;s14;s9d10;s10s15;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;s27;/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;-1.5288,5.0836,0;-3.1467,4.9696,0;2.5903,1.1954,0;2.1433,-3.0288,0;1.8362,-4.7364,0;3.4787,-4.1504,0;-1.7718,4.1135,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.8031,-2.0885,0;-1.1275,3.3488,0;1.1897,-5.4994,0;4.463,-4.3274,0;-2.3789,5.6129,0;-2.7693,4.0388,0;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;-1.0653,5.271,0;-3.6318,5.0905,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-3.0329,3.6139,0;.3221,2.3928,0;
Duplicates	CHEMBL101763_p0_t1;CHEMBL101763_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101763_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101763_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101763_p0_t1.sdf