CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193440 (2535939)

Formula C₂₂H₁₇F₃N₄O₂

MW 426.4

InChIKey SDUSCDKFOYSIAE-MMZSQZHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 6.4724

PSA 79.04

MR 111.299

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.38059

PM7_Total_Energy_ev -5663.67175

PM7_Electronic_Energy_ev -41470.5654

PM7_Dipole_Debye 2.84857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -0.742

PM7_COSMO_Area_square_ang 416.88

PM7_COSMO_Volue_cubic_ang 464.3

PM7_Electron_Affinity_ev 0.742

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 2.8593837641751008

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

SMILES c1cc(cc(c1)Oc2cc3cc[nH]c3nc2)NC(=O)Nc4ccc(c(c4)C(F)(F)F)C

Canonical_SMILES O=C(Nc1ccc(c(c1)C(F)(F)F)C)Nc1cccc(c1)Oc1cnc2c(c1)cc[nH]2

InChI 1/C22H17F3N4O2/c1-13-5-6-16(11-19(13)22(23,24)25)29-21(30)28-15-3-2-4-17(10-15)31-18-9-14-7-8-26-20(14)27-12-18/h2-12H,1H3,(H,26,27)(H2,28,29,30)/f/h26,28-29H

InChI_3D 1S/C22H17F3N4O2/c1-13-5-6-16(11-19(13)22(23,24)25)29-21(30)28-15-3-2-4-17(10-15)31-18-9-14-7-8-26-20(14)27-12-18/h2-12H,1H3,(H,26,27)(H2,28,29,30)

AuxInfo 1/1/N:21,1,3,5,2,4,6,11,7,9,8,10,13,12,16,15,17,18,14,19,20,22,29,30,31,24,23,26,25,27,28/E:(23,24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;;d6;s6d7;s2;s8d13;s4d8;s3d9;d5s9;s7d10;s12;;s13;s14;s10d19;s11s19;s15s20;s16s20;d20;s17s18;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s24;s25;s26;/rC:-.0095,4.7687,0;-6.9525,4.7509,0;-.8784,5.2637,0;-6.0827,5.2547,0;-.0066,3.7635,0;2.6938,1.3168,0;.868,1.5137,0;-5.213,3.7534,0;-1.7415,3.7584,0;;3.2858,.5022,0;1.736,1.0058,0;-6.9482,3.7508,0;-6.0828,3.2496,0;-5.2086,4.7586,0;-1.7445,4.7636,0;-.8726,3.2533,0;0,1.0058,0;1.736,-.0013,0;-3.4765,4.7611,0;-7.8135,3.2496,0;-6.0828,1.4996,0;.868,-.4979,0;2.6938,-.3126,0;-4.3433,5.2598,0;-2.6112,5.2624,0;-3.4751,3.7611,0;-.8675,1.5033,0;-5.0828,1.4996,0;-7.0828,1.4996,0;-6.0828,.4996,0;.4224,5.0206,0;-7.3863,4.9996,0;-.8799,5.7637,0;-6.0849,5.7547,0;.4279,3.516,0;2.8483,1.7923,0;.868,2.0137,0;-4.7804,3.5028,0;-2.1746,3.5085,0;-.4327,-.2506,0;3.7858,.5022,0;-7.5628,2.8169,0;-8.0641,3.6822,0;-8.2461,2.9989,0;2.8483,-.7881,0;-4.344,5.7598,0;-2.612,5.7624,0;

Duplicates CHEMBL5193440

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193440.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193440.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193440.sdf

Formula	C₂₂H₁₇F₃N₄O₂
MW	426.4
InChIKey	SDUSCDKFOYSIAE-MMZSQZHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	6.4724
PSA	79.04
MR	111.299
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.38059
PM7_Total_Energy_ev	-5663.67175
PM7_Electronic_Energy_ev	-41470.5654
PM7_Dipole_Debye	2.84857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-0.742
PM7_COSMO_Area_square_ang	416.88
PM7_COSMO_Volue_cubic_ang	464.3
PM7_Electron_Affinity_ev	0.742
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	2.8593837641751008
OPENEYE_Name	1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]urea
SMILES	c1cc(cc(c1)Oc2cc3cc[nH]c3nc2)NC(=O)Nc4ccc(c(c4)C(F)(F)F)C
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(F)(F)F)C)Nc1cccc(c1)Oc1cnc2c(c1)cc[nH]2
InChI	1/C22H17F3N4O2/c1-13-5-6-16(11-19(13)22(23,24)25)29-21(30)28-15-3-2-4-17(10-15)31-18-9-14-7-8-26-20(14)27-12-18/h2-12H,1H3,(H,26,27)(H2,28,29,30)/f/h26,28-29H
InChI_3D	1S/C22H17F3N4O2/c1-13-5-6-16(11-19(13)22(23,24)25)29-21(30)28-15-3-2-4-17(10-15)31-18-9-14-7-8-26-20(14)27-12-18/h2-12H,1H3,(H,26,27)(H2,28,29,30)
AuxInfo	1/1/N:21,1,3,5,2,4,6,11,7,9,8,10,13,12,16,15,17,18,14,19,20,22,29,30,31,24,23,26,25,27,28/E:(23,24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;;d6;s6d7;s2;s8d13;s4d8;s3d9;d5s9;s7d10;s12;;s13;s14;s10d19;s11s19;s15s20;s16s20;d20;s17s18;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s24;s25;s26;/rC:-.0095,4.7687,0;-6.9525,4.7509,0;-.8784,5.2637,0;-6.0827,5.2547,0;-.0066,3.7635,0;2.6938,1.3168,0;.868,1.5137,0;-5.213,3.7534,0;-1.7415,3.7584,0;;3.2858,.5022,0;1.736,1.0058,0;-6.9482,3.7508,0;-6.0828,3.2496,0;-5.2086,4.7586,0;-1.7445,4.7636,0;-.8726,3.2533,0;0,1.0058,0;1.736,-.0013,0;-3.4765,4.7611,0;-7.8135,3.2496,0;-6.0828,1.4996,0;.868,-.4979,0;2.6938,-.3126,0;-4.3433,5.2598,0;-2.6112,5.2624,0;-3.4751,3.7611,0;-.8675,1.5033,0;-5.0828,1.4996,0;-7.0828,1.4996,0;-6.0828,.4996,0;.4224,5.0206,0;-7.3863,4.9996,0;-.8799,5.7637,0;-6.0849,5.7547,0;.4279,3.516,0;2.8483,1.7923,0;.868,2.0137,0;-4.7804,3.5028,0;-2.1746,3.5085,0;-.4327,-.2506,0;3.7858,.5022,0;-7.5628,2.8169,0;-8.0641,3.6822,0;-8.2461,2.9989,0;2.8483,-.7881,0;-4.344,5.7598,0;-2.612,5.7624,0;
Duplicates	CHEMBL5193440
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193440.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193440.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193440.sdf