CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199409 (2542369)

Formula C₁₉H₁₁F₆N₃O

MW 411.31

InChIKey CBGOGUCWBZJLIC-SKKVRFOWNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

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 0

XLogP3 0

XLogP 3.59

logP 5.7216

PSA 54.02

MR 96.5834

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.91207

PM7_Total_Energy_ev -6130.71989

PM7_Electronic_Energy_ev -40242.55257

PM7_Dipole_Debye 6.68829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -2.051

PM7_COSMO_Area_square_ang 373.72

PM7_COSMO_Volue_cubic_ang 412.18

PM7_Electron_Affinity_ev 2.051

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 6.742

PM7_Global_Hardness_ev 3.371

PM7_Global_Softness_ev 0.29664787896766537

PM7_Chemical_Potential_ev -5.422

PM7_Electronigativity_ev 5.422

PM7_Back_Donation_Energy_ev -0.84275

PM7_Electrophilicity_ev 4.36043963215663

OPENEYE_Name 5-[[2,7-bis(trifluoromethyl)-4-quinolyl]amino]indolin-2-one

SMILES c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F

Canonical_SMILES O=C1Cc2c(N1)ccc(c2)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F

InChI 1/C19H11F6N3O/c20-18(21,22)10-1-3-12-14(7-10)27-16(19(23,24)25)8-15(12)26-11-2-4-13-9(5-11)6-17(29)28-13/h1-5,7-8H,6H2,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C19H11F6N3O/c20-18(21,22)10-1-3-12-14(7-10)27-16(19(23,24)25)8-15(12)26-11-2-4-13-9(5-11)6-17(29)28-13/h1-5,7-8H,6H2,(H,26,27)(H,28,29)

AuxInfo 1/1/N:2,4,1,3,5,17,6,7,9,10,13,8,12,11,14,15,16,18,19,24,25,26,27,28,29,22,20,21,23/E:(20,21,22)(23,24,25)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHH/rB:d1;;d3;;;;s1;s5;s2d6;s6d8;s3d9;s4d5;d7s8;s7;;s9s16;s10;s15;s11d15;s12s16;s13s14;d16;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s21;s22;/rC:.8707,-.4993,0;;4.9707,-3.9061,0;4.1048,-3.3945,0;4.979,-1.8945,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;5.845,-2.3947,0;0,1.0089,0;1.7414,1.0089,0;5.8408,-3.4017,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;7.3927,-2.9046,0;6.804,-2.0874,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;6.7973,-3.7167,0;2.5983,-1.5053,0;8.3927,-2.9088,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;.8712,-.9993,0;-.4326,-.2506,0;4.9686,-4.4061,0;3.67,-3.6414,0;4.9808,-1.3945,0;.8707,2.0185,0;3.9121,-.2597,0;7.2381,-1.8391,0;6.6025,-1.6298,0;6.9498,-4.1929,0;2.1639,-1.7529,0;

Duplicates CHEMBL5199409

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199409.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199409.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199409.sdf

Formula	C₁₉H₁₁F₆N₃O
MW	411.31
InChIKey	CBGOGUCWBZJLIC-SKKVRFOWNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
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	0
XLogP3	0
XLogP	3.59
logP	5.7216
PSA	54.02
MR	96.5834
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.91207
PM7_Total_Energy_ev	-6130.71989
PM7_Electronic_Energy_ev	-40242.55257
PM7_Dipole_Debye	6.68829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-2.051
PM7_COSMO_Area_square_ang	373.72
PM7_COSMO_Volue_cubic_ang	412.18
PM7_Electron_Affinity_ev	2.051
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	6.742
PM7_Global_Hardness_ev	3.371
PM7_Global_Softness_ev	0.29664787896766537
PM7_Chemical_Potential_ev	-5.422
PM7_Electronigativity_ev	5.422
PM7_Back_Donation_Energy_ev	-0.84275
PM7_Electrophilicity_ev	4.36043963215663
OPENEYE_Name	5-[[2,7-bis(trifluoromethyl)-4-quinolyl]amino]indolin-2-one
SMILES	c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F
Canonical_SMILES	O=C1Cc2c(N1)ccc(c2)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F
InChI	1/C19H11F6N3O/c20-18(21,22)10-1-3-12-14(7-10)27-16(19(23,24)25)8-15(12)26-11-2-4-13-9(5-11)6-17(29)28-13/h1-5,7-8H,6H2,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C19H11F6N3O/c20-18(21,22)10-1-3-12-14(7-10)27-16(19(23,24)25)8-15(12)26-11-2-4-13-9(5-11)6-17(29)28-13/h1-5,7-8H,6H2,(H,26,27)(H,28,29)
AuxInfo	1/1/N:2,4,1,3,5,17,6,7,9,10,13,8,12,11,14,15,16,18,19,24,25,26,27,28,29,22,20,21,23/E:(20,21,22)(23,24,25)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHH/rB:d1;;d3;;;;s1;s5;s2d6;s6d8;s3d9;s4d5;d7s8;s7;;s9s16;s10;s15;s11d15;s12s16;s13s14;d16;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s21;s22;/rC:.8707,-.4993,0;;4.9707,-3.9061,0;4.1048,-3.3945,0;4.979,-1.8945,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;5.845,-2.3947,0;0,1.0089,0;1.7414,1.0089,0;5.8408,-3.4017,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;7.3927,-2.9046,0;6.804,-2.0874,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;6.7973,-3.7167,0;2.5983,-1.5053,0;8.3927,-2.9088,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;.8712,-.9993,0;-.4326,-.2506,0;4.9686,-4.4061,0;3.67,-3.6414,0;4.9808,-1.3945,0;.8707,2.0185,0;3.9121,-.2597,0;7.2381,-1.8391,0;6.6025,-1.6298,0;6.9498,-4.1929,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5199409
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199409.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199409.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199409.sdf