CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08564_p7 (8176)

Formula C₂₀H₂₁BrN₅O

MW 427.32

InChIKey ZCIXBBSRVLSRJQ-PBOWNVNLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 2.9211

PSA 71.35

MR 114.002

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 226.69452

PM7_Total_Energy_ev -4180.5213

PM7_Electronic_Energy_ev -32173.98085

PM7_Dipole_Debye 42.77129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.282

PM7_LUMO_Energy_ev -4.653

PM7_COSMO_Area_square_ang 418.97

PM7_COSMO_Volue_cubic_ang 459.44

PM7_Electron_Affinity_ev 4.653

PM7_Ionization_Energy_ev 10.282

PM7_Energy_Gap_ev 5.629

PM7_Global_Hardness_ev 2.8145

PM7_Global_Softness_ev 0.35530289571860013

PM7_Chemical_Potential_ev -7.4675

PM7_Electronigativity_ev 7.4675

PM7_Back_Donation_Energy_ev -0.703625

PM7_Electrophilicity_ev 9.90647650559602

OPENEYE_Name [(~{E})-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxo-but-2-enyl]-dimethyl-ammonium

SMILES c1cc(cc(c1)Br)Nc2c3cc(ccc3ncn2)NC(=O)C=CC[NH+](C)C

Canonical_SMILES C[NH+](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)/p+1/fC20H21BrN5O/h24-26H/q+1

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)/p+1/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:48nCCCCCCCCCCCCCCCCCCCCNNNNN+OBrHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-4.467,1.9935,0;-3.4685,2.9949,0;-3.4656,.9949,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;-3.467,1.9949,0;-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;-3.8967,-.2557,0;-4.4663,1.4935,0;-4.4678,2.4935,0;-4.967,1.9927,0;-2.9685,2.9957,0;-3.9685,2.9942,0;-3.4692,3.4949,0;-2.9656,.9957,0;-3.9656,.9942,0;2.1707,-1.7489,0;-.8646,-1.0013,0;-2.967,1.9957,0;

Duplicates DB08564_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08564_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08564_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08564_p7.sdf

Formula	C₂₀H₂₁BrN₅O
MW	427.32
InChIKey	ZCIXBBSRVLSRJQ-PBOWNVNLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	2.9211
PSA	71.35
MR	114.002
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	226.69452
PM7_Total_Energy_ev	-4180.5213
PM7_Electronic_Energy_ev	-32173.98085
PM7_Dipole_Debye	42.77129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.282
PM7_LUMO_Energy_ev	-4.653
PM7_COSMO_Area_square_ang	418.97
PM7_COSMO_Volue_cubic_ang	459.44
PM7_Electron_Affinity_ev	4.653
PM7_Ionization_Energy_ev	10.282
PM7_Energy_Gap_ev	5.629
PM7_Global_Hardness_ev	2.8145
PM7_Global_Softness_ev	0.35530289571860013
PM7_Chemical_Potential_ev	-7.4675
PM7_Electronigativity_ev	7.4675
PM7_Back_Donation_Energy_ev	-0.703625
PM7_Electrophilicity_ev	9.90647650559602
OPENEYE_Name	[(~{E})-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxo-but-2-enyl]-dimethyl-ammonium
SMILES	c1cc(cc(c1)Br)Nc2c3cc(ccc3ncn2)NC(=O)C=CC[NH+](C)C
Canonical_SMILES	C[NH+](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)/p+1/fC20H21BrN5O/h24-26H/q+1
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)/p+1/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:48nCCCCCCCCCCCCCCCCCCCCNNNNN+OBrHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-4.467,1.9935,0;-3.4685,2.9949,0;-3.4656,.9949,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;-3.467,1.9949,0;-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;-3.8967,-.2557,0;-4.4663,1.4935,0;-4.4678,2.4935,0;-4.967,1.9927,0;-2.9685,2.9957,0;-3.9685,2.9942,0;-3.4692,3.4949,0;-2.9656,.9957,0;-3.9656,.9942,0;2.1707,-1.7489,0;-.8646,-1.0013,0;-2.967,1.9957,0;
Duplicates	DB08564_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08564_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08564_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08564_p7.sdf