CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04849_p0 (5190)

Formula C₂₅H₂₇FN₄O₃

MW 450.51

InChIKey XXJWYDDUDKYVKI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 5.1621

PSA 72.5

MR 129.358

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.58817

PM7_Total_Energy_ev -5529.29489

PM7_Electronic_Energy_ev -48460.00941

PM7_Dipole_Debye 5.33101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.547

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 459.1

PM7_COSMO_Volue_cubic_ang 533.87

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 8.547

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -4.74

PM7_Electronigativity_ev 4.74

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 2.9508274231678486

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

SMILES c1cc(c(c2c1[nH]c(c2)C)F)Oc3c4cc(c(cc4ncn3)OCCCN5CCCC5)OC

Canonical_SMILES COc1cc2c(ncnc2cc1OCCCN1CCCC1)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

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

AuxInfo 1/0/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)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.9116,-.8469,0;-5.4096,-1.7136,0;-5.2416,-.1047,0;-4.4297,-1.5063,0;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;-4.3257,-.5071,0;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;-6.3159,-1.141,0;-6.246,-.4752,0;-5.2552,-2.1891,0;-5.8662,-1.9172,0;-5.6463,.1889,0;-4.9928,.3291,0;-3.9297,-1.5061,0;-4.3776,-2.0036,0;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;

Duplicates DB04849_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04849_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04849_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04849_p0.sdf

Formula	C₂₅H₂₇FN₄O₃
MW	450.51
InChIKey	XXJWYDDUDKYVKI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	5.1621
PSA	72.5
MR	129.358
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.58817
PM7_Total_Energy_ev	-5529.29489
PM7_Electronic_Energy_ev	-48460.00941
PM7_Dipole_Debye	5.33101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.547
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	459.1
PM7_COSMO_Volue_cubic_ang	533.87
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	8.547
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-4.74
PM7_Electronigativity_ev	4.74
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	2.9508274231678486
OPENEYE_Name	4-[(4-fluoro-2-methyl-1~{H}-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline
SMILES	c1cc(c(c2c1[nH]c(c2)C)F)Oc3c4cc(c(cc4ncn3)OCCCN5CCCC5)OC
Canonical_SMILES	COc1cc2c(ncnc2cc1OCCCN1CCCC1)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
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
AuxInfo	1/0/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)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.9116,-.8469,0;-5.4096,-1.7136,0;-5.2416,-.1047,0;-4.4297,-1.5063,0;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;-4.3257,-.5071,0;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;-6.3159,-1.141,0;-6.246,-.4752,0;-5.2552,-2.1891,0;-5.8662,-1.9172,0;-5.6463,.1889,0;-4.9928,.3291,0;-3.9297,-1.5061,0;-4.3776,-2.0036,0;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;
Duplicates	DB04849_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04849_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04849_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04849_p0.sdf