CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08564_p0 (8175)

Formula C₂₀H₂₀BrN₅O

MW 426.32

InChIKey ZCIXBBSRVLSRJQ-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 4.3382

PSA 70.15

MR 112.744

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.08494

PM7_Total_Energy_ev -4173.77356

PM7_Electronic_Energy_ev -31834.06154

PM7_Dipole_Debye 8.97762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -1.421

PM7_COSMO_Area_square_ang 416.46

PM7_COSMO_Volue_cubic_ang 454.53

PM7_Electron_Affinity_ev 1.421

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 7.245

PM7_Global_Hardness_ev 3.6225

PM7_Global_Softness_ev 0.27605244996549344

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -0.905625

PM7_Electrophilicity_ev 3.5109582125603866

OPENEYE_Name (~{E})-~{N}-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

SMILES c1cc(cc(c1)Br)Nc2c3cc(ccc3ncn2)NC(=O)C=CCN(C)C

Canonical_SMILES CN(C/C=C/C(=O)Nc1ccc2c(c1)c(ncn2)Nc1cccc(c1)Br)C

InChI 1/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/f/h24-25H

InChI_3D 1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+

AuxInfo 1/1/N:18,19,1,16,5,3,15,4,2,20,7,6,8,13,12,11,9,10,17,14,27,21,22,24,23,25,26/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNOBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s6;s2d9;s4d6;s3d7;d5s7;s9;;w15;s15;;;s16;d8s10;s8d14;s12s14;s11s17;s18s19s20;d17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;/rC:5.2047,-1.9966,0;.8679,1.5135,0;4.3365,-1.5003,0;0,1.0056,0;5.2061,-3.0018,0;.8679,-.4977,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;;3.4697,-1.999,0;4.3393,-3.5107,0;2.6038,-.4989,0;-2.5973,-.5038,0;-3.4641,-.0051,0;-1.732,-.0025,0;-5.1932,-2.0076,0;-6.0614,-.5089,0;-4.3294,-.5063,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;-5.1947,-1.0076,0;-1.7335,.9975,0;4.3407,-4.5107,0;5.637,-1.7454,0;.8679,2.0135,0;4.3358,-1.0003,0;-.4337,1.2543,0;5.6402,-3.2499,0;.8677,-.9977,0;3.0377,-3.2535,0;3.9064,1.258,0;-2.5966,-1.0038,0;-3.4648,.4949,0;-4.6932,-2.0069,0;-5.6932,-2.0083,0;-5.1925,-2.5076,0;-6.3108,-.9423,0;-5.8121,-.0755,0;-6.4948,-.2595,0;-4.0788,-.939,0;-4.58,-.0737,0;2.1707,-1.7489,0;-.8646,-1.0013,0;

Duplicates DB08564_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08564_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08564_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08564_p0.sdf

Formula	C₂₀H₂₀BrN₅O
MW	426.32
InChIKey	ZCIXBBSRVLSRJQ-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	4.3382
PSA	70.15
MR	112.744
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.08494
PM7_Total_Energy_ev	-4173.77356
PM7_Electronic_Energy_ev	-31834.06154
PM7_Dipole_Debye	8.97762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-1.421
PM7_COSMO_Area_square_ang	416.46
PM7_COSMO_Volue_cubic_ang	454.53
PM7_Electron_Affinity_ev	1.421
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	7.245
PM7_Global_Hardness_ev	3.6225
PM7_Global_Softness_ev	0.27605244996549344
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-0.905625
PM7_Electrophilicity_ev	3.5109582125603866
OPENEYE_Name	(~{E})-~{N}-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILES	c1cc(cc(c1)Br)Nc2c3cc(ccc3ncn2)NC(=O)C=CCN(C)C
Canonical_SMILES	CN(C/C=C/C(=O)Nc1ccc2c(c1)c(ncn2)Nc1cccc(c1)Br)C
InChI	1/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/f/h24-25H
InChI_3D	1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+
AuxInfo	1/1/N:18,19,1,16,5,3,15,4,2,20,7,6,8,13,12,11,9,10,17,14,27,21,22,24,23,25,26/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNOBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s6;s2d9;s4d6;s3d7;d5s7;s9;;w15;s15;;;s16;d8s10;s8d14;s12s14;s11s17;s18s19s20;d17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;/rC:5.2047,-1.9966,0;.8679,1.5135,0;4.3365,-1.5003,0;0,1.0056,0;5.2061,-3.0018,0;.8679,-.4977,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;;3.4697,-1.999,0;4.3393,-3.5107,0;2.6038,-.4989,0;-2.5973,-.5038,0;-3.4641,-.0051,0;-1.732,-.0025,0;-5.1932,-2.0076,0;-6.0614,-.5089,0;-4.3294,-.5063,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;-5.1947,-1.0076,0;-1.7335,.9975,0;4.3407,-4.5107,0;5.637,-1.7454,0;.8679,2.0135,0;4.3358,-1.0003,0;-.4337,1.2543,0;5.6402,-3.2499,0;.8677,-.9977,0;3.0377,-3.2535,0;3.9064,1.258,0;-2.5966,-1.0038,0;-3.4648,.4949,0;-4.6932,-2.0069,0;-5.6932,-2.0083,0;-5.1925,-2.5076,0;-6.3108,-.9423,0;-5.8121,-.0755,0;-6.4948,-.2595,0;-4.0788,-.939,0;-4.58,-.0737,0;2.1707,-1.7489,0;-.8646,-1.0013,0;
Duplicates	DB08564_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08564_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08564_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08564_p0.sdf