CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39080_p0 (12634)

Formula C₁₉H₂₀BrFN₄O₂

MW 435.3

InChIKey PPTAONFDHQEUMZ-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 5.1746

PSA 82.29

MR 106.852

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.69406

PM7_Total_Energy_ev -4625.52532

PM7_Electronic_Energy_ev -34398.86857

PM7_Dipole_Debye 6.40742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -1.333

PM7_COSMO_Area_square_ang 409.75

PM7_COSMO_Volue_cubic_ang 447.67

PM7_Electron_Affinity_ev 1.333

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.314

PM7_Global_Hardness_ev 3.657

PM7_Global_Softness_ev 0.27344818156959255

PM7_Chemical_Potential_ev -4.99

PM7_Electronigativity_ev 4.99

PM7_Back_Donation_Energy_ev -0.91425

PM7_Electrophilicity_ev 3.404443532950506

OPENEYE_Name 7-(4-aminobutoxy)-~{N}-(4-bromo-2-fluoro-phenyl)-6-methoxy-quinazolin-4-amine

SMILES c1cc(cc(c1Nc2c3cc(c(cc3ncn2)OCCCCN)OC)F)Br

Canonical_SMILES NCCCCOc1cc2ncnc(c2cc1OC)Nc1ccc(cc1F)Br

InChI 1/C19H20BrFN4O2/c1-26-17-9-13-16(10-18(17)27-7-3-2-6-22)23-11-24-19(13)25-15-5-4-12(20)8-14(15)21/h4-5,8-11H,2-3,6-7,22H2,1H3,(H,23,24,25)/f/h25H

InChI_3D 1S/C19H20BrFN4O2/c1-26-17-9-13-16(10-18(17)27-7-3-2-6-22)23-11-24-19(13)25-15-5-4-12(20)8-14(15)21/h4-5,8-11H,2-3,6-7,22H2,1H3,(H,23,24,25)

AuxInfo 1/1/N:15,16,17,2,1,18,19,5,3,4,6,13,7,12,9,8,10,11,14,27,26,22,20,21,23,24,25/F:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNOOFBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1;s3;s4d10;s5d9;s2d5;s7;;;s16;s16;s17;d6s8;s6d14;s18;s9s14;s10s15;s11s19;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s23;/rC:3.4667,-2.999,0;4.3372,-3.5017,0;.8679,-.4977,0;.8679,1.5135,0;5.2048,-1.9992,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;4.3343,-1.4965,0;5.2107,-3.0043,0;2.6038,-.4989,0;-.8638,-1.5013,0;-3.4612,-.0046,0;-2.5966,.498,0;-4.3257,-.5071,0;-1.732,1.0005,0;2.6012,1.5123,0;3.4748,.0023,0;-5.1903,-1.0096,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8675,1.5031,0;4.333,-.4965,0;6.0767,-3.5044,0;3.0333,-3.2483,0;4.3357,-4.0017,0;.8677,-.9977,0;.8679,2.0135,0;5.6371,-1.7479,0;3.9064,1.258,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-3.2099,-.4368,0;-3.7124,.4277,0;-2.8479,.9303,0;-2.3453,.0657,0;-4.0744,-.9394,0;-4.577,-.0748,0;-1.9833,1.4328,0;-1.4808,.5682,0;-5.1888,-1.5096,0;-5.624,-.7609,0;2.1707,-1.7489,0;

Duplicates ChEBI39080_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39080_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39080_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39080_p0.sdf

Formula	C₁₉H₂₀BrFN₄O₂
MW	435.3
InChIKey	PPTAONFDHQEUMZ-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	5.1746
PSA	82.29
MR	106.852
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.69406
PM7_Total_Energy_ev	-4625.52532
PM7_Electronic_Energy_ev	-34398.86857
PM7_Dipole_Debye	6.40742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-1.333
PM7_COSMO_Area_square_ang	409.75
PM7_COSMO_Volue_cubic_ang	447.67
PM7_Electron_Affinity_ev	1.333
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.314
PM7_Global_Hardness_ev	3.657
PM7_Global_Softness_ev	0.27344818156959255
PM7_Chemical_Potential_ev	-4.99
PM7_Electronigativity_ev	4.99
PM7_Back_Donation_Energy_ev	-0.91425
PM7_Electrophilicity_ev	3.404443532950506
OPENEYE_Name	7-(4-aminobutoxy)-~{N}-(4-bromo-2-fluoro-phenyl)-6-methoxy-quinazolin-4-amine
SMILES	c1cc(cc(c1Nc2c3cc(c(cc3ncn2)OCCCCN)OC)F)Br
Canonical_SMILES	NCCCCOc1cc2ncnc(c2cc1OC)Nc1ccc(cc1F)Br
InChI	1/C19H20BrFN4O2/c1-26-17-9-13-16(10-18(17)27-7-3-2-6-22)23-11-24-19(13)25-15-5-4-12(20)8-14(15)21/h4-5,8-11H,2-3,6-7,22H2,1H3,(H,23,24,25)/f/h25H
InChI_3D	1S/C19H20BrFN4O2/c1-26-17-9-13-16(10-18(17)27-7-3-2-6-22)23-11-24-19(13)25-15-5-4-12(20)8-14(15)21/h4-5,8-11H,2-3,6-7,22H2,1H3,(H,23,24,25)
AuxInfo	1/1/N:15,16,17,2,1,18,19,5,3,4,6,13,7,12,9,8,10,11,14,27,26,22,20,21,23,24,25/F:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNOOFBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1;s3;s4d10;s5d9;s2d5;s7;;;s16;s16;s17;d6s8;s6d14;s18;s9s14;s10s15;s11s19;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s23;/rC:3.4667,-2.999,0;4.3372,-3.5017,0;.8679,-.4977,0;.8679,1.5135,0;5.2048,-1.9992,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;4.3343,-1.4965,0;5.2107,-3.0043,0;2.6038,-.4989,0;-.8638,-1.5013,0;-3.4612,-.0046,0;-2.5966,.498,0;-4.3257,-.5071,0;-1.732,1.0005,0;2.6012,1.5123,0;3.4748,.0023,0;-5.1903,-1.0096,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8675,1.5031,0;4.333,-.4965,0;6.0767,-3.5044,0;3.0333,-3.2483,0;4.3357,-4.0017,0;.8677,-.9977,0;.8679,2.0135,0;5.6371,-1.7479,0;3.9064,1.258,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-3.2099,-.4368,0;-3.7124,.4277,0;-2.8479,.9303,0;-2.3453,.0657,0;-4.0744,-.9394,0;-4.577,-.0748,0;-1.9833,1.4328,0;-1.4808,.5682,0;-5.1888,-1.5096,0;-5.624,-.7609,0;2.1707,-1.7489,0;
Duplicates	ChEBI39080_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39080_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39080_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39080_p0.sdf