CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197951 (2540859)

Formula C₂₃H₁₉F₃N₄O

MW 424.43

InChIKey GKJPWYIRJTZHAI-WTDYXGMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 6.0768

PSA 69.81

MR 113.329

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.82245

PM7_Total_Energy_ev -5518.68848

PM7_Electronic_Energy_ev -44173.04209

PM7_Dipole_Debye 3.27266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 392.33

PM7_COSMO_Volue_cubic_ang 491.49

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -4.783

PM7_Electronigativity_ev 4.783

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 2.7980784001956946

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

SMILES c1cc(cc(c1)CCNC(=O)Nc2cccc(c2)C(F)(F)F)c3cc4cc[nH]c4nc3

Canonical_SMILES O=C(Nc1cccc(c1)C(F)(F)F)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C23H19F3N4O/c24-23(25,26)19-5-2-6-20(13-19)30-22(31)28-9-7-15-3-1-4-16(11-15)18-12-17-8-10-27-21(17)29-14-18/h1-6,8,10-14H,7,9H2,(H,27,29)(H2,28,30,31)/f/h27-28,30H

InChI_3D 1S/C23H19F3N4O/c24-23(25,26)19-5-2-6-20(13-19)30-22(31)28-9-7-15-3-1-4-16(11-15)18-12-17-8-10-27-21(17)29-14-18/h1-6,8,10-14H,7,9H2,(H,27,29)(H2,28,30,31)

AuxInfo 1/1/N:1,2,4,3,5,6,21,7,22,12,9,8,10,11,16,14,13,15,17,18,19,20,23,29,30,31,25,27,24,26,28/E:(24,25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;;d7;s7d8;s3d9;s8d11s14;d4s9;s5d10;d6s10;s13;;s16;s21;s17;s11d19;s12s19;s18s20;s20s22;d20;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s25;s26;s27;/rC:-2.6025,1.4957,0;-4.3784,9.5087,0;-1.7328,1.002,0;-2.6068,2.5009,0;-5.2408,9.0024,0;-3.5057,9.0099,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-4.3667,7.5035,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-5.2394,8.0023,0;-3.4954,8.0048,0;1.736,-.0013,0;-2.6228,6.5086,0;-1.7459,4.0124,0;-1.7503,5.0124,0;-6.1039,7.4998,0;.868,-.4979,0;2.6938,-.3126,0;-2.6272,7.5086,0;-1.7547,6.0124,0;-3.4867,6.0048,0;-5.6014,6.6353,0;-6.6065,8.3644,0;-6.9685,6.9973,0;-3.034,1.2432,0;-4.3813,10.0087,0;-1.7306,.502,0;-3.0417,2.7477,0;-5.6749,9.2505,0;-3.0746,9.263,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-4.366,7.0035,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-2.2503,5.0102,0;-1.2503,5.0145,0;2.8483,-.7881,0;-2.1953,7.7604,0;-1.3227,6.2642,0;

Duplicates CHEMBL5197951

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197951.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197951.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197951.sdf

Formula	C₂₃H₁₉F₃N₄O
MW	424.43
InChIKey	GKJPWYIRJTZHAI-WTDYXGMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	6.0768
PSA	69.81
MR	113.329
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.82245
PM7_Total_Energy_ev	-5518.68848
PM7_Electronic_Energy_ev	-44173.04209
PM7_Dipole_Debye	3.27266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	392.33
PM7_COSMO_Volue_cubic_ang	491.49
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-4.783
PM7_Electronigativity_ev	4.783
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	2.7980784001956946
OPENEYE_Name	1-[2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES	c1cc(cc(c1)CCNC(=O)Nc2cccc(c2)C(F)(F)F)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(Nc1cccc(c1)C(F)(F)F)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C23H19F3N4O/c24-23(25,26)19-5-2-6-20(13-19)30-22(31)28-9-7-15-3-1-4-16(11-15)18-12-17-8-10-27-21(17)29-14-18/h1-6,8,10-14H,7,9H2,(H,27,29)(H2,28,30,31)/f/h27-28,30H
InChI_3D	1S/C23H19F3N4O/c24-23(25,26)19-5-2-6-20(13-19)30-22(31)28-9-7-15-3-1-4-16(11-15)18-12-17-8-10-27-21(17)29-14-18/h1-6,8,10-14H,7,9H2,(H,27,29)(H2,28,30,31)
AuxInfo	1/1/N:1,2,4,3,5,6,21,7,22,12,9,8,10,11,16,14,13,15,17,18,19,20,23,29,30,31,25,27,24,26,28/E:(24,25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;;d7;s7d8;s3d9;s8d11s14;d4s9;s5d10;d6s10;s13;;s16;s21;s17;s11d19;s12s19;s18s20;s20s22;d20;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s25;s26;s27;/rC:-2.6025,1.4957,0;-4.3784,9.5087,0;-1.7328,1.002,0;-2.6068,2.5009,0;-5.2408,9.0024,0;-3.5057,9.0099,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-4.3667,7.5035,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-5.2394,8.0023,0;-3.4954,8.0048,0;1.736,-.0013,0;-2.6228,6.5086,0;-1.7459,4.0124,0;-1.7503,5.0124,0;-6.1039,7.4998,0;.868,-.4979,0;2.6938,-.3126,0;-2.6272,7.5086,0;-1.7547,6.0124,0;-3.4867,6.0048,0;-5.6014,6.6353,0;-6.6065,8.3644,0;-6.9685,6.9973,0;-3.034,1.2432,0;-4.3813,10.0087,0;-1.7306,.502,0;-3.0417,2.7477,0;-5.6749,9.2505,0;-3.0746,9.263,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-4.366,7.0035,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-2.2503,5.0102,0;-1.2503,5.0145,0;2.8483,-.7881,0;-2.1953,7.7604,0;-1.3227,6.2642,0;
Duplicates	CHEMBL5197951
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197951.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197951.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197951.sdf