CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01259 (1485)

Formula C₂₉H₂₆ClFN₄O₄S

MW 581.06

InChIKey BCFGMOOMADDAQU-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.48

logP 7.6838

PSA 114.73

MR 153.883

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.31145

PM7_Total_Energy_ev -6745.60442

PM7_Electronic_Energy_ev -58994.8843

PM7_Dipole_Debye 4.13624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -1.525

PM7_COSMO_Area_square_ang 579.67

PM7_COSMO_Volue_cubic_ang 644.78

PM7_Electron_Affinity_ev 1.525

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 6.987

PM7_Global_Hardness_ev 3.4935

PM7_Global_Softness_ev 0.2862458852154

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -0.873375

PM7_Electrophilicity_ev 3.6046002934020325

OPENEYE_Name ~{N}-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine

SMILES c1cc(cc(c1)F)COc2ccc(cc2Cl)Nc3c4cc(ccc4ncn3)c5ccc(o5)CNCCS(=O)(=O)C

Canonical_SMILES Fc1cccc(c1)COc1ccc(cc1Cl)Nc1ncnc2c1cc(cc2)c1ccc(o1)CNCCS(=O)(=O)C

InChI 1/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)/f/h35H

InChI_3D 1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)

AuxInfo 1/1/N:25,1,3,7,2,5,9,4,6,8,28,29,11,10,12,27,26,13,16,15,20,18,23,14,21,17,22,19,24,40,38,33,30,31,32,34,35,37,36,39/E:(36,37)/F:m/E:m/CRV:40.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;;s8;;;;;s10;s2d10;s3d11;s4d14;s5d12;s6;d7s11;s12d19;d8s15;d9;s14;;s16;s23;;s28;d13s17;s13d24;s18s24;s27s28;;;s22s23;s19s26;s20;s25s29d34d35;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s33;/rC:5.1846,-7.0028,0;0,1.0056,0;5.1935,-6.0028,0;.8679,1.5135,0;3.4711,-2.999,0;4.3349,-3.5028,0;6.0522,-7.5106,0;-.9653,-1.4962,0;-1.9446,-1.7062,0;.8679,-.4977,0;6.9286,-6.0132,0;4.341,-1.4977,0;3.4735,1.0079,0;1.7371,0,0;;6.061,-5.5054,0;1.7358,1.0056,0;3.4697,-1.999,0;5.2062,-3.0016,0;6.9285,-7.0183,0;5.2137,-1.9965,0;-.8653,-.5013,0;-2.4491,-.841,0;2.6038,-.4989,0;-6.0777,3.0104,0;6.0655,-4.5054,0;-3.4439,-.7397,0;-4.8485,.2737,0;-5.2582,1.1859,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-4.4388,-.6385,0;-6.5802,1.6884,0;-4.7558,2.5079,0;-1.7786,-.0929,0;6.07,-3.5054,0;7.7916,-7.5234,0;-5.668,2.0981,0;6.0805,-1.4978,0;4.7498,-7.2496,0;-.4337,1.2543,0;4.762,-5.7503,0;.8679,2.0135,0;3.0377,-3.2483,0;4.3334,-4.0028,0;6.0477,-8.0105,0;-.5927,-1.8296,0;-2.1465,-2.1636,0;.8677,-.9977,0;7.3623,-5.7645,0;4.3403,-.9977,0;3.9064,1.258,0;-5.6216,3.2152,0;-6.5338,2.8055,0;-6.2826,3.4665,0;6.5655,-4.5077,0;5.5655,-4.5032,0;-3.4946,-1.2372,0;-3.3933,-.2423,0;-5.3046,.0689,0;-4.3924,.4786,0;-4.8021,1.3908,0;-5.7143,.9811,0;2.1707,-1.7489,0;-4.7313,-1.0439,0;

Duplicates DB01259

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01259.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01259.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01259.sdf

Formula	C₂₉H₂₆ClFN₄O₄S
MW	581.06
InChIKey	BCFGMOOMADDAQU-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.48
logP	7.6838
PSA	114.73
MR	153.883
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.31145
PM7_Total_Energy_ev	-6745.60442
PM7_Electronic_Energy_ev	-58994.8843
PM7_Dipole_Debye	4.13624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-1.525
PM7_COSMO_Area_square_ang	579.67
PM7_COSMO_Volue_cubic_ang	644.78
PM7_Electron_Affinity_ev	1.525
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	6.987
PM7_Global_Hardness_ev	3.4935
PM7_Global_Softness_ev	0.2862458852154
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-0.873375
PM7_Electrophilicity_ev	3.6046002934020325
OPENEYE_Name	~{N}-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine
SMILES	c1cc(cc(c1)F)COc2ccc(cc2Cl)Nc3c4cc(ccc4ncn3)c5ccc(o5)CNCCS(=O)(=O)C
Canonical_SMILES	Fc1cccc(c1)COc1ccc(cc1Cl)Nc1ncnc2c1cc(cc2)c1ccc(o1)CNCCS(=O)(=O)C
InChI	1/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)/f/h35H
InChI_3D	1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
AuxInfo	1/1/N:25,1,3,7,2,5,9,4,6,8,28,29,11,10,12,27,26,13,16,15,20,18,23,14,21,17,22,19,24,40,38,33,30,31,32,34,35,37,36,39/E:(36,37)/F:m/E:m/CRV:40.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;;s8;;;;;s10;s2d10;s3d11;s4d14;s5d12;s6;d7s11;s12d19;d8s15;d9;s14;;s16;s23;;s28;d13s17;s13d24;s18s24;s27s28;;;s22s23;s19s26;s20;s25s29d34d35;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s33;/rC:5.1846,-7.0028,0;0,1.0056,0;5.1935,-6.0028,0;.8679,1.5135,0;3.4711,-2.999,0;4.3349,-3.5028,0;6.0522,-7.5106,0;-.9653,-1.4962,0;-1.9446,-1.7062,0;.8679,-.4977,0;6.9286,-6.0132,0;4.341,-1.4977,0;3.4735,1.0079,0;1.7371,0,0;;6.061,-5.5054,0;1.7358,1.0056,0;3.4697,-1.999,0;5.2062,-3.0016,0;6.9285,-7.0183,0;5.2137,-1.9965,0;-.8653,-.5013,0;-2.4491,-.841,0;2.6038,-.4989,0;-6.0777,3.0104,0;6.0655,-4.5054,0;-3.4439,-.7397,0;-4.8485,.2737,0;-5.2582,1.1859,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-4.4388,-.6385,0;-6.5802,1.6884,0;-4.7558,2.5079,0;-1.7786,-.0929,0;6.07,-3.5054,0;7.7916,-7.5234,0;-5.668,2.0981,0;6.0805,-1.4978,0;4.7498,-7.2496,0;-.4337,1.2543,0;4.762,-5.7503,0;.8679,2.0135,0;3.0377,-3.2483,0;4.3334,-4.0028,0;6.0477,-8.0105,0;-.5927,-1.8296,0;-2.1465,-2.1636,0;.8677,-.9977,0;7.3623,-5.7645,0;4.3403,-.9977,0;3.9064,1.258,0;-5.6216,3.2152,0;-6.5338,2.8055,0;-6.2826,3.4665,0;6.5655,-4.5077,0;5.5655,-4.5032,0;-3.4946,-1.2372,0;-3.3933,-.2423,0;-5.3046,.0689,0;-4.3924,.4786,0;-4.8021,1.3908,0;-5.7143,.9811,0;2.1707,-1.7489,0;-4.7313,-1.0439,0;
Duplicates	DB01259
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01259.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01259.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01259.sdf