CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193247_p0 (2535725)

Formula C₂₃H₂₆BrFN₆O₃

MW 533.4

InChIKey RMZISWVBRKVMOJ-XOTWEEAGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.44

logP 3.1215

PSA 107.09

MR 140.101

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.25228

PM7_Total_Energy_ev -5865.64454

PM7_Electronic_Energy_ev -50963.62897

PM7_Dipole_Debye 8.61904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.164

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 489.46

PM7_COSMO_Volue_cubic_ang 570.52

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 8.164

PM7_Energy_Gap_ev 7.562

PM7_Global_Hardness_ev 3.781

PM7_Global_Softness_ev 0.2644802962179318

PM7_Chemical_Potential_ev -4.383

PM7_Electronigativity_ev 4.383

PM7_Back_Donation_Energy_ev -0.94525

PM7_Electrophilicity_ev 2.5404243586352817

OPENEYE_Name ~{N}-[4-(4-bromo-2-fluoro-anilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]-1,2-dihydroquinazolin-6-yl]prop-2-enamide

SMILES c1cc(cc(c1NC2=NCNc3c2cc(c(c3)OCCNC(=O)CN(C)C)NC(=O)C=C)F)Br

Canonical_SMILES C=CC(=O)Nc1cc2c(cc1OCCNC(=O)CN(C)C)NCN=C2Nc1ccc(cc1F)Br

InChI 1/C23H26BrFN6O3/c1-4-21(32)29-19-10-15-18(11-20(19)34-8-7-26-22(33)12-31(2)3)27-13-28-23(15)30-17-6-5-14(24)9-16(17)25/h4-6,9-11,27H,1,7-8,12-13H2,2-3H3,(H,26,33)(H,28,30)(H,29,32)/f/h26,29-30H

InChI_3D 1S/C23H26BrFN6O3/c1-4-21(32)29-19-10-15-18(11-20(19)34-8-7-26-22(33)12-31(2)3)27-13-28-23(15)30-17-6-5-14(24)9-16(17)25/h4-6,9-11,27H,1,7-8,12-13H2,2-3H3,(H,26,33)(H,28,30)(H,29,32)

AuxInfo 1/1/N:14,19,20,15,2,1,22,23,5,3,4,21,18,12,6,11,8,7,9,10,16,17,13,34,33,28,25,24,27,26,29,30,31,32/E:(2,3)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s4d9;s5d8;s2d5;s6;;d14;s15;;;;;s17;;s22;d13s18;s7s18;s8s13;s9s16;s17s22;s19s20s21;d16;d17;s10s23;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;s28;/rC:3.4667,-2.999,0;4.3372,-3.5017,0;.8679,-.4977,0;.8679,1.5135,0;5.2048,-1.9992,0;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;-1.7277,-3.0025,0;-1.7291,-2.0025,0;-.8638,-1.5013,0;-1.7438,5.0005,0;3.4735,1.0079,0;-4.3404,4.4929,0;-3.47,2.9954,0;-2.6083,4.498,0;-.8734,3.503,0;-.8704,2.5031,0;3.4748,.0023,0;2.6012,1.5123,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8763,4.503,0;-3.4729,3.9954,0;.0029,-2,0;-1.7467,6.0005,0;-.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;-2.1603,-3.2532,0;-1.2943,-3.2519,0;-2.1625,-1.7532,0;3.6445,1.4777,0;3.966,.9214,0;-4.0917,4.9266,0;-4.5891,4.0591,0;-4.7741,4.7416,0;-3.97,2.994,0;-2.97,2.9969,0;-3.4685,2.4954,0;-2.8596,4.9302,0;-2.3571,4.0657,0;-1.3734,3.5016,0;-.3734,3.5045,0;-1.3704,2.5016,0;-.3704,2.5045,0;2.5998,2.0123,0;2.1707,-1.7489,0;-1.2987,-.2519,0;-.444,4.7543,0;

Duplicates CHEMBL5193247_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193247_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193247_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193247_p0.sdf

Formula	C₂₃H₂₆BrFN₆O₃
MW	533.4
InChIKey	RMZISWVBRKVMOJ-XOTWEEAGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.44
logP	3.1215
PSA	107.09
MR	140.101
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.25228
PM7_Total_Energy_ev	-5865.64454
PM7_Electronic_Energy_ev	-50963.62897
PM7_Dipole_Debye	8.61904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.164
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	489.46
PM7_COSMO_Volue_cubic_ang	570.52
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	8.164
PM7_Energy_Gap_ev	7.562
PM7_Global_Hardness_ev	3.781
PM7_Global_Softness_ev	0.2644802962179318
PM7_Chemical_Potential_ev	-4.383
PM7_Electronigativity_ev	4.383
PM7_Back_Donation_Energy_ev	-0.94525
PM7_Electrophilicity_ev	2.5404243586352817
OPENEYE_Name	~{N}-[4-(4-bromo-2-fluoro-anilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]-1,2-dihydroquinazolin-6-yl]prop-2-enamide
SMILES	c1cc(cc(c1NC2=NCNc3c2cc(c(c3)OCCNC(=O)CN(C)C)NC(=O)C=C)F)Br
Canonical_SMILES	C=CC(=O)Nc1cc2c(cc1OCCNC(=O)CN(C)C)NCN=C2Nc1ccc(cc1F)Br
InChI	1/C23H26BrFN6O3/c1-4-21(32)29-19-10-15-18(11-20(19)34-8-7-26-22(33)12-31(2)3)27-13-28-23(15)30-17-6-5-14(24)9-16(17)25/h4-6,9-11,27H,1,7-8,12-13H2,2-3H3,(H,26,33)(H,28,30)(H,29,32)/f/h26,29-30H
InChI_3D	1S/C23H26BrFN6O3/c1-4-21(32)29-19-10-15-18(11-20(19)34-8-7-26-22(33)12-31(2)3)27-13-28-23(15)30-17-6-5-14(24)9-16(17)25/h4-6,9-11,27H,1,7-8,12-13H2,2-3H3,(H,26,33)(H,28,30)(H,29,32)
AuxInfo	1/1/N:14,19,20,15,2,1,22,23,5,3,4,21,18,12,6,11,8,7,9,10,16,17,13,34,33,28,25,24,27,26,29,30,31,32/E:(2,3)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s4d9;s5d8;s2d5;s6;;d14;s15;;;;;s17;;s22;d13s18;s7s18;s8s13;s9s16;s17s22;s19s20s21;d16;d17;s10s23;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;s28;/rC:3.4667,-2.999,0;4.3372,-3.5017,0;.8679,-.4977,0;.8679,1.5135,0;5.2048,-1.9992,0;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;-1.7277,-3.0025,0;-1.7291,-2.0025,0;-.8638,-1.5013,0;-1.7438,5.0005,0;3.4735,1.0079,0;-4.3404,4.4929,0;-3.47,2.9954,0;-2.6083,4.498,0;-.8734,3.503,0;-.8704,2.5031,0;3.4748,.0023,0;2.6012,1.5123,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8763,4.503,0;-3.4729,3.9954,0;.0029,-2,0;-1.7467,6.0005,0;-.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;-2.1603,-3.2532,0;-1.2943,-3.2519,0;-2.1625,-1.7532,0;3.6445,1.4777,0;3.966,.9214,0;-4.0917,4.9266,0;-4.5891,4.0591,0;-4.7741,4.7416,0;-3.97,2.994,0;-2.97,2.9969,0;-3.4685,2.4954,0;-2.8596,4.9302,0;-2.3571,4.0657,0;-1.3734,3.5016,0;-.3734,3.5045,0;-1.3704,2.5016,0;-.3704,2.5045,0;2.5998,2.0123,0;2.1707,-1.7489,0;-1.2987,-.2519,0;-.444,4.7543,0;
Duplicates	CHEMBL5193247_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193247_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193247_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193247_p0.sdf