CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39080_p7 (12635)

Formula C₁₉H₂₁BrFN₄O₂

MW 436.3

InChIKey PPTAONFDHQEUMZ-QRQSDNLRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.7575

PSA 83.91

MR 108.11

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.40441

PM7_Total_Energy_ev -4632.21289

PM7_Electronic_Energy_ev -34750.54299

PM7_Dipole_Debye 50.84416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.146

PM7_LUMO_Energy_ev -4.19

PM7_COSMO_Area_square_ang 413.77

PM7_COSMO_Volue_cubic_ang 451.22

PM7_Electron_Affinity_ev 4.19

PM7_Ionization_Energy_ev 10.146

PM7_Energy_Gap_ev 5.956

PM7_Global_Hardness_ev 2.978

PM7_Global_Softness_ev 0.33579583613163194

PM7_Chemical_Potential_ev -7.168

PM7_Electronigativity_ev 7.168

PM7_Back_Donation_Energy_ev -0.7445

PM7_Electrophilicity_ev 8.626632639355272

OPENEYE_Name 4-[4-(4-bromo-2-fluoro-anilino)-6-methoxy-quinazolin-7-yl]oxybutylammonium

SMILES c1cc(cc(c1Nc2c3cc(c(cc3ncn2)OCCCC[NH3+])OC)F)Br

Canonical_SMILES COc1cc2c(ncnc2cc1OCCCC[NH3+])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)/p+1/fC19H21BrFN4O2/h22,25H/q+1

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)/p+1

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:48nCCCCCCCCCCCCCCCCCCCNNN+NOOFBrHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-1.732,-.0025,0;.1266,3.506,0;-.8734,3.503,0;1.1266,3.5089,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;2.1266,3.5119,0;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;-1.9814,-.4359,0;-1.4827,.4308,0;-2.1654,.2468,0;.1281,3.006,0;.1252,4.006,0;-1.3734,3.5016,0;-.8748,4.003,0;1.1281,3.0089,0;1.1252,4.0089,0;-1.3704,2.5016,0;-.3704,2.5045,0;2.1281,3.0119,0;2.1252,4.0119,0;2.1707,-1.7489,0;2.6266,3.5133,0;

Duplicates ChEBI39080_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39080_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39080_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39080_p7.sdf

Formula	C₁₉H₂₁BrFN₄O₂
MW	436.3
InChIKey	PPTAONFDHQEUMZ-QRQSDNLRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.7575
PSA	83.91
MR	108.11
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.40441
PM7_Total_Energy_ev	-4632.21289
PM7_Electronic_Energy_ev	-34750.54299
PM7_Dipole_Debye	50.84416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.146
PM7_LUMO_Energy_ev	-4.19
PM7_COSMO_Area_square_ang	413.77
PM7_COSMO_Volue_cubic_ang	451.22
PM7_Electron_Affinity_ev	4.19
PM7_Ionization_Energy_ev	10.146
PM7_Energy_Gap_ev	5.956
PM7_Global_Hardness_ev	2.978
PM7_Global_Softness_ev	0.33579583613163194
PM7_Chemical_Potential_ev	-7.168
PM7_Electronigativity_ev	7.168
PM7_Back_Donation_Energy_ev	-0.7445
PM7_Electrophilicity_ev	8.626632639355272
OPENEYE_Name	4-[4-(4-bromo-2-fluoro-anilino)-6-methoxy-quinazolin-7-yl]oxybutylammonium
SMILES	c1cc(cc(c1Nc2c3cc(c(cc3ncn2)OCCCC[NH3+])OC)F)Br
Canonical_SMILES	COc1cc2c(ncnc2cc1OCCCC[NH3+])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)/p+1/fC19H21BrFN4O2/h22,25H/q+1
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)/p+1
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:48nCCCCCCCCCCCCCCCCCCCNNN+NOOFBrHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-1.732,-.0025,0;.1266,3.506,0;-.8734,3.503,0;1.1266,3.5089,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;2.1266,3.5119,0;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;-1.9814,-.4359,0;-1.4827,.4308,0;-2.1654,.2468,0;.1281,3.006,0;.1252,4.006,0;-1.3734,3.5016,0;-.8748,4.003,0;1.1281,3.0089,0;1.1252,4.0089,0;-1.3704,2.5016,0;-.3704,2.5045,0;2.1281,3.0119,0;2.1252,4.0119,0;2.1707,-1.7489,0;2.6266,3.5133,0;
Duplicates	ChEBI39080_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39080_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39080_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39080_p7.sdf