CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189534_p7 (2531623)

Formula C₂₀H₂₈N₃O₂

MW 342.46

InChIKey ZNUWAHPWYYTFLH-IPGWRPGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.3383

PSA 68.57

MR 105.949

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.08807

PM7_Total_Energy_ev -3978.29611

PM7_Electronic_Energy_ev -33513.45707

PM7_Dipole_Debye 20.81581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.411

PM7_LUMO_Energy_ev -3.508

PM7_COSMO_Area_square_ang 367.7

PM7_COSMO_Volue_cubic_ang 433.95

PM7_Electron_Affinity_ev 3.508

PM7_Ionization_Energy_ev 11.411

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -7.4595

PM7_Electronigativity_ev 7.4595

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 7.040888301910667

OPENEYE_Name 7-~{tert}-butyl-3-[2-oxo-3-[(2~{S})-piperidin-1-ium-2-yl]propyl]quinazolin-4-one

SMILES c1cc(cc2c1c(=O)n(cn2)CC(=O)CC3CCCC[NH2+]3)C(C)(C)C

Canonical_SMILES O=C(C[C@@H]1CCCC[NH2+]1)Cn1cnc2c(c1=O)ccc(c2)C(C)(C)C

InChI 1/C20H27N3O2/c1-20(2,3)14-7-8-17-18(10-14)22-13-23(19(17)25)12-16(24)11-15-6-4-5-9-21-15/h7-8,10,13,15,21H,4-6,9,11-12H2,1-3H3/p+1/fC20H28N3O2/h21H/q+1

InChI_3D 1S/C20H27N3O2/c1-20(2,3)14-7-8-17-18(10-14)22-13-23(19(17)25)12-16(24)11-15-6-4-5-9-21-15/h7-8,10,13,15,21H,4-6,9,11-12H2,1-3H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:15,16,17,10,11,12,2,1,13,3,18,19,7,5,14,9,4,6,8,20,22,21,23,25,24/E:(1,2,3)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4;;;s10;s10;s11;s12;;;;s9s14;s9;s5s15s16s17;s6d7;s13s14;s7s8s19;d8;d9;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s22;/rC:.8679,-.4977,0;;.8679,1.5135,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;5.2068,-.9978,0;4.9119,-5.4578,0;3.926,-5.2908,0;5.554,-4.6911,0;3.5785,-4.3475,0;5.2066,-3.7478,0;-.37,2.3705,0;-1.3649,.6356,0;-1.735,2.0005,0;5.2067,-1.9978,0;4.3408,-.4978,0;-.8675,1.5031,0;2.6012,1.5123,0;4.2171,-3.5713,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0728,-.4979,0;.8677,-.9977,0;-.4326,-.2506,0;.8679,2.0135,0;3.9064,1.258,0;5.3457,-5.7065,0;4.7432,-5.9284,0;3.9288,-5.7908,0;3.434,-5.38,0;5.9863,-4.4398,0;5.8761,-5.0735,0;3.147,-4.6,0;3.2541,-3.967,0;5.6988,-3.6601,0;-.8038,2.6193,0;.0637,2.1218,0;-.1213,2.8043,0;-1.7987,.8843,0;-1.6137,.2018,0;-.9312,.3868,0;-1.4863,2.4343,0;-1.9837,1.5668,0;-2.1687,2.2492,0;5.7067,-1.9979,0;4.7067,-1.9978,0;4.0908,-.9308,0;4.5908,-.0648,0;3.7826,-3.3238,0;4.3872,-3.1011,0;

Duplicates CHEMBL5189534_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189534_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189534_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189534_p7.sdf

Formula	C₂₀H₂₈N₃O₂
MW	342.46
InChIKey	ZNUWAHPWYYTFLH-IPGWRPGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.3383
PSA	68.57
MR	105.949
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.08807
PM7_Total_Energy_ev	-3978.29611
PM7_Electronic_Energy_ev	-33513.45707
PM7_Dipole_Debye	20.81581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.411
PM7_LUMO_Energy_ev	-3.508
PM7_COSMO_Area_square_ang	367.7
PM7_COSMO_Volue_cubic_ang	433.95
PM7_Electron_Affinity_ev	3.508
PM7_Ionization_Energy_ev	11.411
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-7.4595
PM7_Electronigativity_ev	7.4595
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	7.040888301910667
OPENEYE_Name	7-~{tert}-butyl-3-[2-oxo-3-[(2~{S})-piperidin-1-ium-2-yl]propyl]quinazolin-4-one
SMILES	c1cc(cc2c1c(=O)n(cn2)CC(=O)CC3CCCC[NH2+]3)C(C)(C)C
Canonical_SMILES	O=C(C[C@@H]1CCCC[NH2+]1)Cn1cnc2c(c1=O)ccc(c2)C(C)(C)C
InChI	1/C20H27N3O2/c1-20(2,3)14-7-8-17-18(10-14)22-13-23(19(17)25)12-16(24)11-15-6-4-5-9-21-15/h7-8,10,13,15,21H,4-6,9,11-12H2,1-3H3/p+1/fC20H28N3O2/h21H/q+1
InChI_3D	1S/C20H27N3O2/c1-20(2,3)14-7-8-17-18(10-14)22-13-23(19(17)25)12-16(24)11-15-6-4-5-9-21-15/h7-8,10,13,15,21H,4-6,9,11-12H2,1-3H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:15,16,17,10,11,12,2,1,13,3,18,19,7,5,14,9,4,6,8,20,22,21,23,25,24/E:(1,2,3)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4;;;s10;s10;s11;s12;;;;s9s14;s9;s5s15s16s17;s6d7;s13s14;s7s8s19;d8;d9;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s22;/rC:.8679,-.4977,0;;.8679,1.5135,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;5.2068,-.9978,0;4.9119,-5.4578,0;3.926,-5.2908,0;5.554,-4.6911,0;3.5785,-4.3475,0;5.2066,-3.7478,0;-.37,2.3705,0;-1.3649,.6356,0;-1.735,2.0005,0;5.2067,-1.9978,0;4.3408,-.4978,0;-.8675,1.5031,0;2.6012,1.5123,0;4.2171,-3.5713,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0728,-.4979,0;.8677,-.9977,0;-.4326,-.2506,0;.8679,2.0135,0;3.9064,1.258,0;5.3457,-5.7065,0;4.7432,-5.9284,0;3.9288,-5.7908,0;3.434,-5.38,0;5.9863,-4.4398,0;5.8761,-5.0735,0;3.147,-4.6,0;3.2541,-3.967,0;5.6988,-3.6601,0;-.8038,2.6193,0;.0637,2.1218,0;-.1213,2.8043,0;-1.7987,.8843,0;-1.6137,.2018,0;-.9312,.3868,0;-1.4863,2.4343,0;-1.9837,1.5668,0;-2.1687,2.2492,0;5.7067,-1.9979,0;4.7067,-1.9978,0;4.0908,-.9308,0;4.5908,-.0648,0;3.7826,-3.3238,0;4.3872,-3.1011,0;
Duplicates	CHEMBL5189534_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189534_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189534_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189534_p7.sdf