CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04849_p7 (5191)

Formula C₂₅H₂₈FN₄O₃

MW 451.52

InChIKey XXJWYDDUDKYVKI-HAIBOTJRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 5.3763

PSA 73.7

MR 130.32

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.6725

PM7_Total_Energy_ev -5536.98251

PM7_Electronic_Energy_ev -49820.42533

PM7_Dipole_Debye 19.34906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.239

PM7_LUMO_Energy_ev -3.538

PM7_COSMO_Area_square_ang 447.82

PM7_COSMO_Volue_cubic_ang 531.12

PM7_Electron_Affinity_ev 3.538

PM7_Ionization_Energy_ev 10.239

PM7_Energy_Gap_ev 6.701

PM7_Global_Hardness_ev 3.3505

PM7_Global_Softness_ev 0.29846291598268915

PM7_Chemical_Potential_ev -6.8885

PM7_Electronigativity_ev 6.8885

PM7_Back_Donation_Energy_ev -0.837625

PM7_Electrophilicity_ev 7.081246418445009

OPENEYE_Name 4-[(4-fluoro-2-methyl-1~{H}-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ium-1-ylpropoxy)quinazoline

SMILES c1cc(c(c2c1[nH]c(c2)C)F)Oc3c4cc(c(cc4ncn3)OCCC[NH+]5CCCC5)OC

Canonical_SMILES COc1cc2c(ncnc2cc1OCCC[NH+]1CCCC1)Oc1ccc2c(c1F)cc([nH]2)C

InChI 1/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3/p+1/fC25H28FN4O3/h30H/q+1

InChI_3D 1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3/p+1

AuxInfo 1/1/N:21,22,17,18,23,1,2,19,20,24,25,4,3,5,6,15,8,7,10,9,11,12,13,14,16,33,26,27,28,29,31,32,30/E:(3,4)(8,9)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5s7;s1d8;s2;s3;s5d12;s8d11;d4;s7;;s17;s17;s18;s15;;;s23;s23;d6s9;s6d16;s10s15;s19s20s24;s11s16;s12s22;s13s25;s14;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:5.2147,-1.9964,0;4.3415,-1.4974,0;.8679,-.4977,0;4.5422,-4.4897,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;4.3344,-3.5043,0;1.7358,1.0056,0;5.2072,-3.0021,0;3.4697,-1.999,0;;0,1.0056,0;3.4711,-2.9996,0;5.5437,-4.5966,0;2.6038,-.4989,0;-6.3795,-.0745,0;-6.587,-1.0543,0;-5.3849,.0282,0;-5.7204,-1.5565,0;6.0424,-5.4633,0;-.8638,-1.5013,0;-2.5966,.498,0;-3.4612,-.0046,0;-1.732,1.0005,0;2.6012,1.5123,0;3.4748,.0023,0;5.9545,-3.6772,0;-4.9741,-.884,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8675,1.5031,0;2.604,-3.4978,0;5.6481,-1.7471,0;4.3408,-.9974,0;.8677,-.9977,0;4.207,-4.8608,0;.8679,2.0135,0;3.9064,1.258,0;-6.8768,-.0222,0;-6.379,.4255,0;-6.7907,-1.5109,0;-7.0625,-.8998,0;-5.4889,.5172,0;-4.9097,.1837,0;-5.3489,-1.8912,0;-6.0147,-1.9607,0;5.609,-5.7127,0;6.4758,-5.2139,0;6.2918,-5.8967,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9303,0;-2.3453,.0657,0;-3.2099,-.4368,0;-3.7124,.4277,0;-1.9833,1.4328,0;-1.4808,.5682,0;6.4438,-3.574,0;-4.6796,-1.288,0;

Duplicates DB04849_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04849_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04849_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04849_p7.sdf

Formula	C₂₅H₂₈FN₄O₃
MW	451.52
InChIKey	XXJWYDDUDKYVKI-HAIBOTJRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	5.3763
PSA	73.7
MR	130.32
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.6725
PM7_Total_Energy_ev	-5536.98251
PM7_Electronic_Energy_ev	-49820.42533
PM7_Dipole_Debye	19.34906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.239
PM7_LUMO_Energy_ev	-3.538
PM7_COSMO_Area_square_ang	447.82
PM7_COSMO_Volue_cubic_ang	531.12
PM7_Electron_Affinity_ev	3.538
PM7_Ionization_Energy_ev	10.239
PM7_Energy_Gap_ev	6.701
PM7_Global_Hardness_ev	3.3505
PM7_Global_Softness_ev	0.29846291598268915
PM7_Chemical_Potential_ev	-6.8885
PM7_Electronigativity_ev	6.8885
PM7_Back_Donation_Energy_ev	-0.837625
PM7_Electrophilicity_ev	7.081246418445009
OPENEYE_Name	4-[(4-fluoro-2-methyl-1~{H}-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ium-1-ylpropoxy)quinazoline
SMILES	c1cc(c(c2c1[nH]c(c2)C)F)Oc3c4cc(c(cc4ncn3)OCCC[NH+]5CCCC5)OC
Canonical_SMILES	COc1cc2c(ncnc2cc1OCCC[NH+]1CCCC1)Oc1ccc2c(c1F)cc([nH]2)C
InChI	1/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3/p+1/fC25H28FN4O3/h30H/q+1
InChI_3D	1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3/p+1
AuxInfo	1/1/N:21,22,17,18,23,1,2,19,20,24,25,4,3,5,6,15,8,7,10,9,11,12,13,14,16,33,26,27,28,29,31,32,30/E:(3,4)(8,9)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5s7;s1d8;s2;s3;s5d12;s8d11;d4;s7;;s17;s17;s18;s15;;;s23;s23;d6s9;s6d16;s10s15;s19s20s24;s11s16;s12s22;s13s25;s14;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:5.2147,-1.9964,0;4.3415,-1.4974,0;.8679,-.4977,0;4.5422,-4.4897,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;4.3344,-3.5043,0;1.7358,1.0056,0;5.2072,-3.0021,0;3.4697,-1.999,0;;0,1.0056,0;3.4711,-2.9996,0;5.5437,-4.5966,0;2.6038,-.4989,0;-6.3795,-.0745,0;-6.587,-1.0543,0;-5.3849,.0282,0;-5.7204,-1.5565,0;6.0424,-5.4633,0;-.8638,-1.5013,0;-2.5966,.498,0;-3.4612,-.0046,0;-1.732,1.0005,0;2.6012,1.5123,0;3.4748,.0023,0;5.9545,-3.6772,0;-4.9741,-.884,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8675,1.5031,0;2.604,-3.4978,0;5.6481,-1.7471,0;4.3408,-.9974,0;.8677,-.9977,0;4.207,-4.8608,0;.8679,2.0135,0;3.9064,1.258,0;-6.8768,-.0222,0;-6.379,.4255,0;-6.7907,-1.5109,0;-7.0625,-.8998,0;-5.4889,.5172,0;-4.9097,.1837,0;-5.3489,-1.8912,0;-6.0147,-1.9607,0;5.609,-5.7127,0;6.4758,-5.2139,0;6.2918,-5.8967,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9303,0;-2.3453,.0657,0;-3.2099,-.4368,0;-3.7124,.4277,0;-1.9833,1.4328,0;-1.4808,.5682,0;6.4438,-3.574,0;-4.6796,-1.288,0;
Duplicates	DB04849_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04849_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04849_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04849_p7.sdf