CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193550 (2536054)

Formula C₂₃H₁₈F₃N₃O

MW 409.41

InChIKey GOPJLFUHAVNOAS-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 5.8113

PSA 57.78

MR 110.297

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.60995

PM7_Total_Energy_ev -5319.18461

PM7_Electronic_Energy_ev -39268.43194

PM7_Dipole_Debye 2.57189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 414.22

PM7_COSMO_Volue_cubic_ang 460.15

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 8.4

PM7_Global_Hardness_ev 4.2

PM7_Global_Softness_ev 0.23809523809523808

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -1.05

PM7_Electrophilicity_ev 2.9169642857142857

OPENEYE_Name ~{N}-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide

SMILES c1cc(cc(c1)CC(=O)Nc2ccc(c(c2)C(F)(F)F)C)c3cc4cc[nH]c4nc3

Canonical_SMILES O=C(Nc1ccc(c(c1)C(F)(F)F)C)Cc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C23H18F3N3O/c1-14-5-6-19(12-20(14)23(24,25)26)29-21(30)10-15-3-2-4-16(9-15)18-11-17-7-8-27-22(17)28-13-18/h2-9,11-13H,10H2,1H3,(H,27,28)(H,29,30)/f/h27,29H

InChI_3D 1S/C23H18F3N3O/c1-14-5-6-19(12-20(14)23(24,25)26)29-21(30)10-15-3-2-4-16(9-15)18-11-17-7-8-27-22(17)28-13-18/h2-9,11-13H,10H2,1H3,(H,27,28)(H,29,30)

AuxInfo 1/1/N:21,1,3,2,4,5,6,11,8,22,7,9,10,16,15,13,12,14,18,17,20,19,23,28,29,30,25,24,26,27/E:(24,25,26)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s6d7;s2d8;s7d10s13;d3s8;s4;s9d16;s5d9;s12;;s16;s15s20;s17;s10d19;s11s19;s18s20;d20;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s25;s26;/rC:-1.7372,3.0046,0;-.8718,2.5033,0;-2.607,2.5007,0;-6.9483,-1.0185,0;-6.0785,-.5146,0;2.6938,1.3168,0;.868,1.5137,0;-1.7373,.9994,0;-6.9482,.9867,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-2.6114,1.4956,0;-7.8137,-.5172,0;-7.818,.4828,0;-6.0741,.4905,0;1.736,-.0013,0;-4.342,.493,0;-9.3279,-1.3944,0;-3.4767,.9943,0;-8.6855,.9803,0;.868,-.4979,0;2.6938,-.3126,0;-5.2088,.9918,0;-4.3406,-.507,0;-8.188,1.8477,0;-9.183,.1128,0;-9.553,1.4777,0;-1.7372,3.5046,0;-.4392,2.7539,0;-3.0396,2.7513,0;-6.9483,-1.5185,0;-5.6459,-.7653,0;2.8483,1.7923,0;.868,2.0137,0;-1.7351,.4994,0;-6.9504,1.4867,0;-.4327,-.2506,0;3.7858,.5022,0;-9.5786,-.9618,0;-9.0773,-1.8271,0;-9.7606,-1.6451,0;-3.7274,1.4269,0;-3.2261,.5616,0;2.8483,-.7881,0;-5.2095,1.4918,0;

Duplicates CHEMBL5193550

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193550.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193550.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193550.sdf

Formula	C₂₃H₁₈F₃N₃O
MW	409.41
InChIKey	GOPJLFUHAVNOAS-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	5.8113
PSA	57.78
MR	110.297
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.60995
PM7_Total_Energy_ev	-5319.18461
PM7_Electronic_Energy_ev	-39268.43194
PM7_Dipole_Debye	2.57189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	414.22
PM7_COSMO_Volue_cubic_ang	460.15
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	8.4
PM7_Global_Hardness_ev	4.2
PM7_Global_Softness_ev	0.23809523809523808
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-1.05
PM7_Electrophilicity_ev	2.9169642857142857
OPENEYE_Name	~{N}-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide
SMILES	c1cc(cc(c1)CC(=O)Nc2ccc(c(c2)C(F)(F)F)C)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(F)(F)F)C)Cc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C23H18F3N3O/c1-14-5-6-19(12-20(14)23(24,25)26)29-21(30)10-15-3-2-4-16(9-15)18-11-17-7-8-27-22(17)28-13-18/h2-9,11-13H,10H2,1H3,(H,27,28)(H,29,30)/f/h27,29H
InChI_3D	1S/C23H18F3N3O/c1-14-5-6-19(12-20(14)23(24,25)26)29-21(30)10-15-3-2-4-16(9-15)18-11-17-7-8-27-22(17)28-13-18/h2-9,11-13H,10H2,1H3,(H,27,28)(H,29,30)
AuxInfo	1/1/N:21,1,3,2,4,5,6,11,8,22,7,9,10,16,15,13,12,14,18,17,20,19,23,28,29,30,25,24,26,27/E:(24,25,26)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s6d7;s2d8;s7d10s13;d3s8;s4;s9d16;s5d9;s12;;s16;s15s20;s17;s10d19;s11s19;s18s20;d20;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s25;s26;/rC:-1.7372,3.0046,0;-.8718,2.5033,0;-2.607,2.5007,0;-6.9483,-1.0185,0;-6.0785,-.5146,0;2.6938,1.3168,0;.868,1.5137,0;-1.7373,.9994,0;-6.9482,.9867,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-2.6114,1.4956,0;-7.8137,-.5172,0;-7.818,.4828,0;-6.0741,.4905,0;1.736,-.0013,0;-4.342,.493,0;-9.3279,-1.3944,0;-3.4767,.9943,0;-8.6855,.9803,0;.868,-.4979,0;2.6938,-.3126,0;-5.2088,.9918,0;-4.3406,-.507,0;-8.188,1.8477,0;-9.183,.1128,0;-9.553,1.4777,0;-1.7372,3.5046,0;-.4392,2.7539,0;-3.0396,2.7513,0;-6.9483,-1.5185,0;-5.6459,-.7653,0;2.8483,1.7923,0;.868,2.0137,0;-1.7351,.4994,0;-6.9504,1.4867,0;-.4327,-.2506,0;3.7858,.5022,0;-9.5786,-.9618,0;-9.0773,-1.8271,0;-9.7606,-1.6451,0;-3.7274,1.4269,0;-3.2261,.5616,0;2.8483,-.7881,0;-5.2095,1.4918,0;
Duplicates	CHEMBL5193550
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193550.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193550.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193550.sdf