CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00317_p7 (290)

Formula C₂₂H₂₅ClFN₄O₃

MW 447.92

InChIKey XGALLCVXEZPNRQ-JKPHETPWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 4.5007

PSA 69.94

MR 122.62

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.59833

PM7_Total_Energy_ev -5394.95551

PM7_Electronic_Energy_ev -45533.39326

PM7_Dipole_Debye 24.68572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.8

PM7_LUMO_Energy_ev -3.806

PM7_COSMO_Area_square_ang 430.74

PM7_COSMO_Volue_cubic_ang 508.08

PM7_Electron_Affinity_ev 3.806

PM7_Ionization_Energy_ev 10.8

PM7_Energy_Gap_ev 6.994

PM7_Global_Hardness_ev 3.497

PM7_Global_Softness_ev 0.2859593937660852

PM7_Chemical_Potential_ev -7.303

PM7_Electronigativity_ev 7.303

PM7_Back_Donation_Energy_ev -0.87425

PM7_Electrophilicity_ev 7.62565184443809

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

SMILES c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC)OCCC[NH+]4CCOCC4)Cl)F

Canonical_SMILES COc1cc2ncnc(c2cc1OCCC[NH+]1CCOCC1)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)/p+1/fC22H25ClFN4O3/h27-28H/q+1

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)/p+1

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:56nCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6038,-.4989,0;-5.6233,2.6353,0;-5.3212,.9268,0;-6.6132,2.4603,0;-6.3111,.7518,0;-.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;-4.9824,1.8677,0;2.6037,-1.4989,0;-6.9621,1.5176,0;-.8675,1.5031,0;-.8653,-.5013,0;6.0743,-3.498,0;4.3407,-4.5107,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;3.9064,1.258,0;-5.19,2.8847,0;-5.7941,3.1052,0;-5.3205,.4268,0;-4.8286,.8412,0;-6.6125,2.9603,0;-7.1053,2.5488,0;-6.743,.4999,0;-6.1389,.2824,0;-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;-4.6608,2.2506,0;

Duplicates DB00317_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00317_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00317_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00317_p7.sdf

Formula	C₂₂H₂₅ClFN₄O₃
MW	447.92
InChIKey	XGALLCVXEZPNRQ-JKPHETPWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	4.5007
PSA	69.94
MR	122.62
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.59833
PM7_Total_Energy_ev	-5394.95551
PM7_Electronic_Energy_ev	-45533.39326
PM7_Dipole_Debye	24.68572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.8
PM7_LUMO_Energy_ev	-3.806
PM7_COSMO_Area_square_ang	430.74
PM7_COSMO_Volue_cubic_ang	508.08
PM7_Electron_Affinity_ev	3.806
PM7_Ionization_Energy_ev	10.8
PM7_Energy_Gap_ev	6.994
PM7_Global_Hardness_ev	3.497
PM7_Global_Softness_ev	0.2859593937660852
PM7_Chemical_Potential_ev	-7.303
PM7_Electronigativity_ev	7.303
PM7_Back_Donation_Energy_ev	-0.87425
PM7_Electrophilicity_ev	7.62565184443809
OPENEYE_Name	~{N}-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholin-4-ium-4-ylpropoxy)quinazolin-4-amine
SMILES	c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC)OCCC[NH+]4CCOCC4)Cl)F
Canonical_SMILES	COc1cc2ncnc(c2cc1OCCC[NH+]1CCOCC1)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)/p+1/fC22H25ClFN4O3/h27-28H/q+1
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)/p+1
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:56nCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6038,-.4989,0;-5.6233,2.6353,0;-5.3212,.9268,0;-6.6132,2.4603,0;-6.3111,.7518,0;-.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;-4.9824,1.8677,0;2.6037,-1.4989,0;-6.9621,1.5176,0;-.8675,1.5031,0;-.8653,-.5013,0;6.0743,-3.498,0;4.3407,-4.5107,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;3.9064,1.258,0;-5.19,2.8847,0;-5.7941,3.1052,0;-5.3205,.4268,0;-4.8286,.8412,0;-6.6125,2.9603,0;-7.1053,2.5488,0;-6.743,.4999,0;-6.1389,.2824,0;-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;-4.6608,2.2506,0;
Duplicates	DB00317_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00317_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00317_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00317_p7.sdf