CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193587 (2536096)

Formula C₂₁H₁₅F₃N₄O₂

MW 412.37

InChIKey YVUMKVQAQIUEKL-KFFIMNMHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 48

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 4.2

logP 6.164

PSA 79.04

MR 106.333

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.64816

PM7_Total_Energy_ev -5513.58787

PM7_Electronic_Energy_ev -37883.53326

PM7_Dipole_Debye 2.77088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 405.5

PM7_COSMO_Volue_cubic_ang 444.38

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 8.004

PM7_Global_Hardness_ev 4.002

PM7_Global_Softness_ev 0.24987506246876562

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -1.0005

PM7_Electrophilicity_ev 2.917069465267366

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

SMILES c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3cc4cc[nH]c4nc3)C(F)(F)F

Canonical_SMILES O=C(Nc1cccc(c1)C(F)(F)F)Nc1ccc(cc1)Oc1cnc2c(c1)cc[nH]2

InChI 1/C21H15F3N4O2/c22-21(23,24)14-2-1-3-16(11-14)28-20(29)27-15-4-6-17(7-5-15)30-18-10-13-8-9-25-19(13)26-12-18/h1-12H,(H,25,26)(H2,27,28,29)/f/h25,27-28H

InChI_3D 1S/C21H15F3N4O2/c22-21(23,24)14-2-1-3-16(11-14)28-20(29)27-15-4-6-17(7-5-15)30-18-10-13-8-9-25-19(13)26-12-18/h1-12H,(H,25,26)(H2,27,28,29)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,12,9,10,11,13,14,15,16,17,18,19,20,21,28,29,30,23,22,24,25,26,27/E:(4,5)(6,7)(22,23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;;;d8;s8d9;s2d10;s4d5;d3s10;s6d7;s9d11;s13;;s14;s11d19;s12s19;s15s20;s16s20;d20;s17s18;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s25;/rC:2.5888,8.2789,0;2.583,9.279,0;1.7198,7.7738,0;-.0095,4.7687,0;-1.7445,4.7636,0;-.0066,3.7635,0;-1.7415,3.7584,0;2.6938,1.3168,0;.868,1.5137,0;.8479,9.2738,0;;3.2858,.5022,0;1.736,1.0058,0;1.717,9.779,0;-.8784,5.2637,0;.8449,8.2687,0;-.8726,3.2533,0;0,1.0058,0;1.736,-.0013,0;-.0168,6.7662,0;1.7155,10.779,0;.868,-.4979,0;2.6938,-.3126,0;-.8813,6.2637,0;-.0197,7.7662,0;.8507,6.2687,0;-.8675,1.5033,0;.7155,10.7775,0;2.7155,10.7804,0;1.714,11.779,0;3.0229,8.0308,0;3.0153,9.5302,0;1.7227,7.2738,0;.4224,5.0206,0;-2.1778,5.013,0;.4279,3.516,0;-2.1746,3.5085,0;2.8483,1.7923,0;.868,2.0137,0;.4149,9.5238,0;-.4327,-.2506,0;3.7858,.5022,0;2.8483,-.7881,0;-1.3151,6.5124,0;-.4534,8.0149,0;

Duplicates CHEMBL5193587

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193587.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193587.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193587.sdf

Formula	C₂₁H₁₅F₃N₄O₂
MW	412.37
InChIKey	YVUMKVQAQIUEKL-KFFIMNMHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	48
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	4.2
logP	6.164
PSA	79.04
MR	106.333
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.64816
PM7_Total_Energy_ev	-5513.58787
PM7_Electronic_Energy_ev	-37883.53326
PM7_Dipole_Debye	2.77088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	405.5
PM7_COSMO_Volue_cubic_ang	444.38
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	8.004
PM7_Global_Hardness_ev	4.002
PM7_Global_Softness_ev	0.24987506246876562
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-1.0005
PM7_Electrophilicity_ev	2.917069465267366
OPENEYE_Name	1-[4-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES	c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3cc4cc[nH]c4nc3)C(F)(F)F
Canonical_SMILES	O=C(Nc1cccc(c1)C(F)(F)F)Nc1ccc(cc1)Oc1cnc2c(c1)cc[nH]2
InChI	1/C21H15F3N4O2/c22-21(23,24)14-2-1-3-16(11-14)28-20(29)27-15-4-6-17(7-5-15)30-18-10-13-8-9-25-19(13)26-12-18/h1-12H,(H,25,26)(H2,27,28,29)/f/h25,27-28H
InChI_3D	1S/C21H15F3N4O2/c22-21(23,24)14-2-1-3-16(11-14)28-20(29)27-15-4-6-17(7-5-15)30-18-10-13-8-9-25-19(13)26-12-18/h1-12H,(H,25,26)(H2,27,28,29)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,12,9,10,11,13,14,15,16,17,18,19,20,21,28,29,30,23,22,24,25,26,27/E:(4,5)(6,7)(22,23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;;;d8;s8d9;s2d10;s4d5;d3s10;s6d7;s9d11;s13;;s14;s11d19;s12s19;s15s20;s16s20;d20;s17s18;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s25;/rC:2.5888,8.2789,0;2.583,9.279,0;1.7198,7.7738,0;-.0095,4.7687,0;-1.7445,4.7636,0;-.0066,3.7635,0;-1.7415,3.7584,0;2.6938,1.3168,0;.868,1.5137,0;.8479,9.2738,0;;3.2858,.5022,0;1.736,1.0058,0;1.717,9.779,0;-.8784,5.2637,0;.8449,8.2687,0;-.8726,3.2533,0;0,1.0058,0;1.736,-.0013,0;-.0168,6.7662,0;1.7155,10.779,0;.868,-.4979,0;2.6938,-.3126,0;-.8813,6.2637,0;-.0197,7.7662,0;.8507,6.2687,0;-.8675,1.5033,0;.7155,10.7775,0;2.7155,10.7804,0;1.714,11.779,0;3.0229,8.0308,0;3.0153,9.5302,0;1.7227,7.2738,0;.4224,5.0206,0;-2.1778,5.013,0;.4279,3.516,0;-2.1746,3.5085,0;2.8483,1.7923,0;.868,2.0137,0;.4149,9.5238,0;-.4327,-.2506,0;3.7858,.5022,0;2.8483,-.7881,0;-1.3151,6.5124,0;-.4534,8.0149,0;
Duplicates	CHEMBL5193587
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193587.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193587.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193587.sdf