CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00317_p0 (289)

Formula C₂₂H₂₄ClFN₄O₃

MW 446.91

InChIKey XGALLCVXEZPNRQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 4.2865

PSA 68.74

MR 121.658

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.97532

PM7_Total_Energy_ev -5387.46222

PM7_Electronic_Energy_ev -44123.62927

PM7_Dipole_Debye 8.718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -1.392

PM7_COSMO_Area_square_ang 451.78

PM7_COSMO_Volue_cubic_ang 506.07

PM7_Electron_Affinity_ev 1.392

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 7.389

PM7_Global_Hardness_ev 3.6945

PM7_Global_Softness_ev 0.2706726214643389

PM7_Chemical_Potential_ev -5.0865

PM7_Electronigativity_ev 5.0865

PM7_Back_Donation_Energy_ev -0.923625

PM7_Electrophilicity_ev 3.5014862971985385

OPENEYE_Name ~{N}-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine

SMILES c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC)OCCCN4CCOCC4)Cl)F

Canonical_SMILES COc1cc2ncnc(c2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F

InChI 1/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)/f/h27H

InChI_3D 1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)

AuxInfo 1/1/N:19,20,1,2,21,15,16,22,17,18,5,3,4,6,9,7,13,12,8,11,10,14,31,30,23,24,26,25,28,27,29/E:(6,7)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;;s15;s16;;;s20;s20;d6s8;s6d14;s15s16s21;s9s14;s17s18;s11s19;s10s22;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:3.4711,-2.999,0;4.3349,-3.5028,0;.8679,-.4977,0;.8679,1.5135,0;4.341,-1.4977,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2062,-3.0016,0;5.2137,-1.9965,0;2.6038,-.4989,0;-4.3309,2.4937,0;-5.1962,.9899,0;-5.2021,2.995,0;-6.0674,1.4912,0;-.8704,2.5031,0;-2.5988,.4962,0;-3.4656,.9949,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;-4.3323,1.4937,0;2.6037,-1.4989,0;-6.0748,2.4963,0;-.8675,1.5031,0;-.8653,-.5013,0;6.07,-3.5054,0;6.0805,-1.4978,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8677,-.9977,0;.8679,2.0135,0;4.3403,-.9977,0;3.9064,1.258,0;-3.8385,2.4066,0;-4.1601,2.9636,0;-5.5166,.6061,0;-4.8735,.6079,0;-4.8806,3.3779,0;-5.5226,3.3788,0;-6.5603,1.5754,0;-6.2368,1.0208,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-2.8482,.0628,0;-2.3494,.9296,0;-3.2162,1.4283,0;-3.7149,.5615,0;-1.9814,-.4359,0;-1.4827,.4308,0;2.1707,-1.7489,0;

Duplicates DB00317_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00317_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00317_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00317_p0.sdf

Formula	C₂₂H₂₄ClFN₄O₃
MW	446.91
InChIKey	XGALLCVXEZPNRQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	4.2865
PSA	68.74
MR	121.658
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.97532
PM7_Total_Energy_ev	-5387.46222
PM7_Electronic_Energy_ev	-44123.62927
PM7_Dipole_Debye	8.718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-1.392
PM7_COSMO_Area_square_ang	451.78
PM7_COSMO_Volue_cubic_ang	506.07
PM7_Electron_Affinity_ev	1.392
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	7.389
PM7_Global_Hardness_ev	3.6945
PM7_Global_Softness_ev	0.2706726214643389
PM7_Chemical_Potential_ev	-5.0865
PM7_Electronigativity_ev	5.0865
PM7_Back_Donation_Energy_ev	-0.923625
PM7_Electrophilicity_ev	3.5014862971985385
OPENEYE_Name	~{N}-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine
SMILES	c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC)OCCCN4CCOCC4)Cl)F
Canonical_SMILES	COc1cc2ncnc(c2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F
InChI	1/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)/f/h27H
InChI_3D	1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
AuxInfo	1/1/N:19,20,1,2,21,15,16,22,17,18,5,3,4,6,9,7,13,12,8,11,10,14,31,30,23,24,26,25,28,27,29/E:(6,7)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;;s15;s16;;;s20;s20;d6s8;s6d14;s15s16s21;s9s14;s17s18;s11s19;s10s22;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:3.4711,-2.999,0;4.3349,-3.5028,0;.8679,-.4977,0;.8679,1.5135,0;4.341,-1.4977,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2062,-3.0016,0;5.2137,-1.9965,0;2.6038,-.4989,0;-4.3309,2.4937,0;-5.1962,.9899,0;-5.2021,2.995,0;-6.0674,1.4912,0;-.8704,2.5031,0;-2.5988,.4962,0;-3.4656,.9949,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;-4.3323,1.4937,0;2.6037,-1.4989,0;-6.0748,2.4963,0;-.8675,1.5031,0;-.8653,-.5013,0;6.07,-3.5054,0;6.0805,-1.4978,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8677,-.9977,0;.8679,2.0135,0;4.3403,-.9977,0;3.9064,1.258,0;-3.8385,2.4066,0;-4.1601,2.9636,0;-5.5166,.6061,0;-4.8735,.6079,0;-4.8806,3.3779,0;-5.5226,3.3788,0;-6.5603,1.5754,0;-6.2368,1.0208,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-2.8482,.0628,0;-2.3494,.9296,0;-3.2162,1.4283,0;-3.7149,.5615,0;-1.9814,-.4359,0;-1.4827,.4308,0;2.1707,-1.7489,0;
Duplicates	DB00317_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00317_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00317_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00317_p0.sdf