CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111421_p0_t0 (12434)

Formula C₁₈H₁₉FN₄O₃

MW 358.37

InChIKey VWJRUYZVPYVSKN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.1182

PSA 90.96

MR 96.364

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.96797

PM7_Total_Energy_ev -4560.51952

PM7_Electronic_Energy_ev -33831.42321

PM7_Dipole_Debye 2.50695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev -1.387

PM7_COSMO_Area_square_ang 372.32

PM7_COSMO_Volue_cubic_ang 416.29

PM7_Electron_Affinity_ev 1.387

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 7.628

PM7_Global_Hardness_ev 3.814

PM7_Global_Softness_ev 0.26219192448872575

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -0.9535

PM7_Electrophilicity_ev 3.5461983481908756

OPENEYE_Name (5~{Z})-3-[3-(dimethylamino)propylamino]-5-(4-fluorophenyl)imino-7-hydroxy-2,1-benzoxazol-4-one

SMILES c1cc(ccc1N=C2C=C(c3c(c(on3)NCCCN(C)C)C2=O)O)F

Canonical_SMILES CN(CCCNc1onc2c1C(=O)/C(=Nc1ccc(cc1)F)/C=C2O)C

InChI 1/C18H19FN4O3/c1-23(2)9-3-8-20-18-15-16(22-26-18)14(24)10-13(17(15)25)21-12-6-4-11(19)5-7-12/h4-7,10,20,24H,3,8-9H2,1-2H3

InChI_3D 1S/C18H19FN4O3/c1-23(2)9-3-8-20-18-15-16(22-26-18)14(24)10-13(17(15)25)21-12-6-4-11(19)5-7-12/h4-7,10,20,24H,3,8-9H2,1-2H3/b21-13-

AuxInfo 1/0/N:14,15,16,3,4,1,2,17,18,10,7,6,13,12,5,8,11,9,26,21,20,19,22,25,23,24/E:(1,2)(4,5)(6,7)/rA:45nCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;s5;s8d10;s10s11;;;;s16;s16;d8;s6w13;s9s17;s14s15s18;d11;s9s19;s12;s7;s1;s2;s3;s4;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s21;s25;/rC:-3.246,-.1322,0;-2.3807,1.3716,0;-4.1172,.3691,0;-3.2519,1.8729,0;1.736,-.0012,0;-2.3821,.3716,0;-4.1246,1.3742,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;7.5844,-1.3528,0;7.2241,-3.0469,0;4.9589,-1.6798,0;3.9808,-1.4717,0;5.9371,-1.8878,0;2.6939,1.3169,0;-.8653,-.5013,0;3.0027,-1.2637,0;6.9152,-2.0958,0;.8675,-1.4978,0;3.2858,.5021,0;.868,2.5138,0;-4.9914,1.873,0;-3.2445,-.6322,0;-1.9476,1.6216,0;-4.5491,.1172,0;-3.2512,2.3729,0;-.4337,1.2545,0;7.2129,-1.0182,0;7.9559,-1.6874,0;7.919,-.9812,0;7.6996,-2.8925,0;6.7485,-3.2014,0;7.3785,-3.5225,0;5.063,-1.1907,0;4.8549,-2.1688,0;3.8768,-1.9608,0;4.0848,-.9827,0;6.0411,-1.3987,0;5.833,-2.3769,0;2.6681,-1.6352,0;.435,2.7638,0;

Duplicates CHEMBL111421_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111421_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111421_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111421_p0_t0.sdf

Formula	C₁₈H₁₉FN₄O₃
MW	358.37
InChIKey	VWJRUYZVPYVSKN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.1182
PSA	90.96
MR	96.364
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.96797
PM7_Total_Energy_ev	-4560.51952
PM7_Electronic_Energy_ev	-33831.42321
PM7_Dipole_Debye	2.50695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	-1.387
PM7_COSMO_Area_square_ang	372.32
PM7_COSMO_Volue_cubic_ang	416.29
PM7_Electron_Affinity_ev	1.387
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	7.628
PM7_Global_Hardness_ev	3.814
PM7_Global_Softness_ev	0.26219192448872575
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-0.9535
PM7_Electrophilicity_ev	3.5461983481908756
OPENEYE_Name	(5~{Z})-3-[3-(dimethylamino)propylamino]-5-(4-fluorophenyl)imino-7-hydroxy-2,1-benzoxazol-4-one
SMILES	c1cc(ccc1N=C2C=C(c3c(c(on3)NCCCN(C)C)C2=O)O)F
Canonical_SMILES	CN(CCCNc1onc2c1C(=O)/C(=Nc1ccc(cc1)F)/C=C2O)C
InChI	1/C18H19FN4O3/c1-23(2)9-3-8-20-18-15-16(22-26-18)14(24)10-13(17(15)25)21-12-6-4-11(19)5-7-12/h4-7,10,20,24H,3,8-9H2,1-2H3
InChI_3D	1S/C18H19FN4O3/c1-23(2)9-3-8-20-18-15-16(22-26-18)14(24)10-13(17(15)25)21-12-6-4-11(19)5-7-12/h4-7,10,20,24H,3,8-9H2,1-2H3/b21-13-
AuxInfo	1/0/N:14,15,16,3,4,1,2,17,18,10,7,6,13,12,5,8,11,9,26,21,20,19,22,25,23,24/E:(1,2)(4,5)(6,7)/rA:45nCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;s5;s8d10;s10s11;;;;s16;s16;d8;s6w13;s9s17;s14s15s18;d11;s9s19;s12;s7;s1;s2;s3;s4;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s21;s25;/rC:-3.246,-.1322,0;-2.3807,1.3716,0;-4.1172,.3691,0;-3.2519,1.8729,0;1.736,-.0012,0;-2.3821,.3716,0;-4.1246,1.3742,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;7.5844,-1.3528,0;7.2241,-3.0469,0;4.9589,-1.6798,0;3.9808,-1.4717,0;5.9371,-1.8878,0;2.6939,1.3169,0;-.8653,-.5013,0;3.0027,-1.2637,0;6.9152,-2.0958,0;.8675,-1.4978,0;3.2858,.5021,0;.868,2.5138,0;-4.9914,1.873,0;-3.2445,-.6322,0;-1.9476,1.6216,0;-4.5491,.1172,0;-3.2512,2.3729,0;-.4337,1.2545,0;7.2129,-1.0182,0;7.9559,-1.6874,0;7.919,-.9812,0;7.6996,-2.8925,0;6.7485,-3.2014,0;7.3785,-3.5225,0;5.063,-1.1907,0;4.8549,-2.1688,0;3.8768,-1.9608,0;4.0848,-.9827,0;6.0411,-1.3987,0;5.833,-2.3769,0;2.6681,-1.6352,0;.435,2.7638,0;
Duplicates	CHEMBL111421_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111421_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111421_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111421_p0_t0.sdf