CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08750_p0 (8378)

Formula C₂₀H₂₂FN₅O

MW 367.43

InChIKey SFPCNWQWKOUNRT-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.9598

PSA 96.74

MR 112.563

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.10488

PM7_Total_Energy_ev -4445.15385

PM7_Electronic_Energy_ev -35387.80601

PM7_Dipole_Debye 4.74405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 370.98

PM7_COSMO_Volue_cubic_ang 427.99

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 8.105

PM7_Global_Hardness_ev 4.0525

PM7_Global_Softness_ev 0.24676125848241826

PM7_Chemical_Potential_ev -4.6695

PM7_Electronigativity_ev 4.6695

PM7_Back_Donation_Energy_ev -1.013125

PM7_Electrophilicity_ev 2.6902196483652068

OPENEYE_Name (4-amino-5-fluoro-spiro[1~{H}-quinazoline-2,4'-piperidine]-1'-yl)-[4-(aminomethyl)phenyl]methanone

SMILES c1cc2c(c(c1)F)C(=NC3(N2)CCN(CC3)C(=O)c4ccc(cc4)CN)N

Canonical_SMILES NCc1ccc(cc1)C(=O)N1CCC2(CC1)Nc1cccc(c1C(=N2)N)F

InChI 1/C20H22FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-12,22H2,(H2,23,25)/f/h23H2

InChI_3D 1S/C20H22FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-12,22H2,(H2,23,25)

AuxInfo 1/1/N:1,7,6,4,5,2,3,15,16,17,18,20,10,9,12,11,8,13,14,19,27,25,24,22,21,23,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s8;s9;;;s15;s16;s15s16;s10;d13s19;s11s19;s14s17s18;s13;s20;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s22;s24;s24;s25;s25;/rC:6.0622,-3.25,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.1962,-2.75,0;6.0622,-4.25,0;4.3301,-4.25,0;;0,2.0104,0;4.3301,-3.25,0;5.1962,-4.75,0;3.4641,-4.75,0;0,-1.75,0;2.5981,-2.25,0;1.7321,-3.75,0;1.7321,-1.75,0;.866,-3.25,0;2.5981,-3.25,0;0,3.0104,0;2.5981,-4.25,0;3.4641,-2.75,0;.866,-2.25,0;3.4641,-5.75,0;0,4.0104,0;-.866,-2.25,0;5.1962,-5.75,0;6.4952,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.1962,-2.25,0;6.4952,-4.5,0;2.7691,-1.7802,0;3.0905,-2.3368,0;2.0534,-4.133,0;1.4107,-4.133,0;1.4107,-1.367,0;2.0534,-1.367,0;.695,-3.7198,0;.3736,-3.1632,0;-.5,3.0104,0;.5,3.0104,0;3.4641,-2.25,0;3.8971,-6,0;3.0311,-6,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates DB08750_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08750_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08750_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08750_p0.sdf

Formula	C₂₀H₂₂FN₅O
MW	367.43
InChIKey	SFPCNWQWKOUNRT-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.9598
PSA	96.74
MR	112.563
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.10488
PM7_Total_Energy_ev	-4445.15385
PM7_Electronic_Energy_ev	-35387.80601
PM7_Dipole_Debye	4.74405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	370.98
PM7_COSMO_Volue_cubic_ang	427.99
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	8.105
PM7_Global_Hardness_ev	4.0525
PM7_Global_Softness_ev	0.24676125848241826
PM7_Chemical_Potential_ev	-4.6695
PM7_Electronigativity_ev	4.6695
PM7_Back_Donation_Energy_ev	-1.013125
PM7_Electrophilicity_ev	2.6902196483652068
OPENEYE_Name	(4-amino-5-fluoro-spiro[1~{H}-quinazoline-2,4'-piperidine]-1'-yl)-[4-(aminomethyl)phenyl]methanone
SMILES	c1cc2c(c(c1)F)C(=NC3(N2)CCN(CC3)C(=O)c4ccc(cc4)CN)N
Canonical_SMILES	NCc1ccc(cc1)C(=O)N1CCC2(CC1)Nc1cccc(c1C(=N2)N)F
InChI	1/C20H22FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-12,22H2,(H2,23,25)/f/h23H2
InChI_3D	1S/C20H22FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-12,22H2,(H2,23,25)
AuxInfo	1/1/N:1,7,6,4,5,2,3,15,16,17,18,20,10,9,12,11,8,13,14,19,27,25,24,22,21,23,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s8;s9;;;s15;s16;s15s16;s10;d13s19;s11s19;s14s17s18;s13;s20;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s22;s24;s24;s25;s25;/rC:6.0622,-3.25,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.1962,-2.75,0;6.0622,-4.25,0;4.3301,-4.25,0;;0,2.0104,0;4.3301,-3.25,0;5.1962,-4.75,0;3.4641,-4.75,0;0,-1.75,0;2.5981,-2.25,0;1.7321,-3.75,0;1.7321,-1.75,0;.866,-3.25,0;2.5981,-3.25,0;0,3.0104,0;2.5981,-4.25,0;3.4641,-2.75,0;.866,-2.25,0;3.4641,-5.75,0;0,4.0104,0;-.866,-2.25,0;5.1962,-5.75,0;6.4952,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.1962,-2.25,0;6.4952,-4.5,0;2.7691,-1.7802,0;3.0905,-2.3368,0;2.0534,-4.133,0;1.4107,-4.133,0;1.4107,-1.367,0;2.0534,-1.367,0;.695,-3.7198,0;.3736,-3.1632,0;-.5,3.0104,0;.5,3.0104,0;3.4641,-2.25,0;3.8971,-6,0;3.0311,-6,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	DB08750_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08750_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08750_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08750_p0.sdf