CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187035 (2528915)

Formula C₂₁H₂₀F₃NO

MW 359.39

InChIKey YSXQQLAGPGZSNN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 5.8455

PSA 32.26

MR 97.6607

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.14989

PM7_Total_Energy_ev -4728.40017

PM7_Electronic_Energy_ev -35109.51776

PM7_Dipole_Debye 5.35686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -0.31

PM7_COSMO_Area_square_ang 347.33

PM7_COSMO_Volue_cubic_ang 407.14

PM7_Electron_Affinity_ev 0.31

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -4.481

PM7_Electronigativity_ev 4.481

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 2.407020019180053

OPENEYE_Name 4-[(1~{R},2~{S},10~{R},11~{R},12~{S})-5-(trifluoromethyl)-9-azatetracyclo[10.2.1.0^{2,11}.0^{3,8}]pentadeca-3(8),4,6-trien-10-yl]phenol

SMILES c1cc(ccc1C2C3C(c4cc(ccc4N2)C(F)(F)F)C5CCC3C5)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1)C(F)(F)F

InChI 1/C21H20F3NO/c22-21(23,24)14-5-8-17-16(10-14)18-12-1-2-13(9-12)19(18)20(25-17)11-3-6-15(26)7-4-11/h3-8,10,12-13,18-20,25-26H,1-2,9H2

InChI_3D 1S/C21H20F3NO/c22-21(23,24)14-5-8-17-16(10-14)18-12-1-2-13(9-12)19(18)20(25-17)11-3-6-15(26)7-4-11/h3-8,10,12-13,18-20,25-26H,1-2,9H2/t12-,13+,18-,19-,20+/m1/s1

AuxInfo 1/0/N:13,14,1,2,3,5,6,4,15,7,8,18,19,10,12,9,11,16,20,17,21,24,25,26,22,23/E:(3,4)(6,7)(22,23,24)/rA:46cCCCCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d7;s4d9;s5d6;;s13;;s9;s8;s13s15s16;s14s15;s16s17s19;s10;s11s17;s12;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;s23;/rC:-.9876,5.3156,0;.3419,4.201,0;;.0007,1.0247,0;-.3418,6.0859,0;.9877,4.9713,0;-1.7692,-.0005,0;-.6425,4.3771,0;-1.7706,1.0166,0;-.8849,-.5126,0;-.8856,1.5291,0;.6491,5.9176,0;-4.3747,1.5213,0;-4.373,2.5311,0;-4.0554,2.0034,0;-2.6365,1.5182,0;-1.7668,3.036,0;-3.5145,1.0081,0;-3.5033,3.028,0;-2.6367,2.5282,0;-.8848,-1.5126,0;-.9017,2.5345,0;1.2916,6.684,0;.1152,-1.5125,0;-1.8848,-1.5127,0;-.8848,-2.5126,0;-1.4802,5.4015,0;.5124,3.7309,0;.4331,-.2498,0;.433,1.2759,0;-.5144,6.5552,0;1.4799,4.8832,0;-2.2022,-.2505,0;-4.5505,1.0532,0;-4.8666,1.611,0;-4.8656,2.4456,0;-4.5423,3.0016,0;-4.4408,1.6849,0;-4.4419,2.3206,0;-3.0699,1.7676,0;-2.0892,3.4182,0;-3.5174,.5081,0;-3.5023,3.528,0;-2.2031,2.2793,0;-.4705,2.7876,0;1.1204,7.1537,0;

Duplicates CHEMBL5187035

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187035.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187035.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187035.sdf

Formula	C₂₁H₂₀F₃NO
MW	359.39
InChIKey	YSXQQLAGPGZSNN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	5.8455
PSA	32.26
MR	97.6607
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.14989
PM7_Total_Energy_ev	-4728.40017
PM7_Electronic_Energy_ev	-35109.51776
PM7_Dipole_Debye	5.35686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-0.31
PM7_COSMO_Area_square_ang	347.33
PM7_COSMO_Volue_cubic_ang	407.14
PM7_Electron_Affinity_ev	0.31
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-4.481
PM7_Electronigativity_ev	4.481
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	2.407020019180053
OPENEYE_Name	4-[(1~{R},2~{S},10~{R},11~{R},12~{S})-5-(trifluoromethyl)-9-azatetracyclo[10.2.1.0^{2,11}.0^{3,8}]pentadeca-3(8),4,6-trien-10-yl]phenol
SMILES	c1cc(ccc1C2C3C(c4cc(ccc4N2)C(F)(F)F)C5CCC3C5)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1)C(F)(F)F
InChI	1/C21H20F3NO/c22-21(23,24)14-5-8-17-16(10-14)18-12-1-2-13(9-12)19(18)20(25-17)11-3-6-15(26)7-4-11/h3-8,10,12-13,18-20,25-26H,1-2,9H2
InChI_3D	1S/C21H20F3NO/c22-21(23,24)14-5-8-17-16(10-14)18-12-1-2-13(9-12)19(18)20(25-17)11-3-6-15(26)7-4-11/h3-8,10,12-13,18-20,25-26H,1-2,9H2/t12-,13+,18-,19-,20+/m1/s1
AuxInfo	1/0/N:13,14,1,2,3,5,6,4,15,7,8,18,19,10,12,9,11,16,20,17,21,24,25,26,22,23/E:(3,4)(6,7)(22,23,24)/rA:46cCCCCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d7;s4d9;s5d6;;s13;;s9;s8;s13s15s16;s14s15;s16s17s19;s10;s11s17;s12;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;s23;/rC:-.9876,5.3156,0;.3419,4.201,0;;.0007,1.0247,0;-.3418,6.0859,0;.9877,4.9713,0;-1.7692,-.0005,0;-.6425,4.3771,0;-1.7706,1.0166,0;-.8849,-.5126,0;-.8856,1.5291,0;.6491,5.9176,0;-4.3747,1.5213,0;-4.373,2.5311,0;-4.0554,2.0034,0;-2.6365,1.5182,0;-1.7668,3.036,0;-3.5145,1.0081,0;-3.5033,3.028,0;-2.6367,2.5282,0;-.8848,-1.5126,0;-.9017,2.5345,0;1.2916,6.684,0;.1152,-1.5125,0;-1.8848,-1.5127,0;-.8848,-2.5126,0;-1.4802,5.4015,0;.5124,3.7309,0;.4331,-.2498,0;.433,1.2759,0;-.5144,6.5552,0;1.4799,4.8832,0;-2.2022,-.2505,0;-4.5505,1.0532,0;-4.8666,1.611,0;-4.8656,2.4456,0;-4.5423,3.0016,0;-4.4408,1.6849,0;-4.4419,2.3206,0;-3.0699,1.7676,0;-2.0892,3.4182,0;-3.5174,.5081,0;-3.5023,3.528,0;-2.2031,2.2793,0;-.4705,2.7876,0;1.1204,7.1537,0;
Duplicates	CHEMBL5187035
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187035.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187035.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187035.sdf