CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185754 (2527553)

Formula C₂₁H₂₃N₃O₃

MW 365.43

InChIKey BNQIQYZIXCJFTH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 2.7511

PSA 64.43

MR 105.375

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.91582

PM7_Total_Energy_ev -4334.21112

PM7_Electronic_Energy_ev -33732.34229

PM7_Dipole_Debye 4.83443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 394.48

PM7_COSMO_Volue_cubic_ang 446.98

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 8.336

PM7_Global_Hardness_ev 4.168

PM7_Global_Softness_ev 0.2399232245681382

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -1.042

PM7_Electrophilicity_ev 2.8932246880998083

OPENEYE_Name ~{N}-methyl-~{N}-[(3-methyl-4-oxo-quinazolin-2-yl)methyl]-4-phenoxy-butanamide

SMILES c1ccc(cc1)OCCCC(=O)N(C)Cc2nc3ccccc3c(=O)n2C

Canonical_SMILES CN(C(=O)CCCOc1ccccc1)Cc1nc2ccccc2c(=O)n1C

InChI 1/C21H23N3O3/c1-23(20(25)13-8-14-27-16-9-4-3-5-10-16)15-19-22-18-12-7-6-11-17(18)21(26)24(19)2/h3-7,9-12H,8,13-15H2,1-2H3

InChI_3D 1S/C21H23N3O3/c1-23(20(25)13-8-14-27-16-9-4-3-5-10-16)15-19-22-18-12-7-6-11-17(18)21(26)24(19)2/h3-7,9-12H,8,13-15H2,1-2H3

AuxInfo 1/0/N:17,16,1,4,5,2,3,20,8,9,6,7,19,21,18,12,10,11,14,15,13,22,24,23,26,25,27/E:(4,5)(9,10)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;;;;;s14;s15;s19;s20;s11d14;s13s14s16;s15s17s18;d13;d15;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:11.276,3.5051,0;;0,1.0056,0;10.4115,3.0023,0;11.2785,4.5052,0;.8679,-.4977,0;.8679,1.5135,0;9.5408,3.5047,0;10.4079,5.0075,0;1.7371,0,0;1.7358,1.0056,0;9.5346,4.5098,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2049,3.0084,0;4.3408,-.4978,0;6.0714,1.5087,0;4.3394,1.5082,0;6.0708,3.5087,0;6.9367,4.009,0;7.8025,4.5093,0;2.6012,1.5123,0;3.4748,.0023,0;5.2052,2.0084,0;2.6037,-1.4989,0;4.3387,3.5082,0;8.6684,5.0095,0;11.709,3.2553,0;-.4326,-.2506,0;-.4337,1.2543,0;10.4124,2.5023,0;11.7118,4.7547,0;.8677,-.9977,0;.8679,2.0135,0;9.1086,3.2533,0;10.4092,5.5075,0;4.0908,-.9308,0;4.5908,-.0648,0;4.7738,-.7478,0;6.3213,1.9418,0;5.8216,1.0756,0;6.5045,1.2588,0;4.0892,1.9411,0;4.5895,1.0752,0;5.8207,3.9416,0;6.3209,3.0758,0;6.6865,4.4419,0;7.1868,3.576,0;7.5524,4.9422,0;8.0527,4.0763,0;

Duplicates CHEMBL5185754

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185754.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185754.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185754.sdf

Formula	C₂₁H₂₃N₃O₃
MW	365.43
InChIKey	BNQIQYZIXCJFTH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	2.7511
PSA	64.43
MR	105.375
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.91582
PM7_Total_Energy_ev	-4334.21112
PM7_Electronic_Energy_ev	-33732.34229
PM7_Dipole_Debye	4.83443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	394.48
PM7_COSMO_Volue_cubic_ang	446.98
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	8.336
PM7_Global_Hardness_ev	4.168
PM7_Global_Softness_ev	0.2399232245681382
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-1.042
PM7_Electrophilicity_ev	2.8932246880998083
OPENEYE_Name	~{N}-methyl-~{N}-[(3-methyl-4-oxo-quinazolin-2-yl)methyl]-4-phenoxy-butanamide
SMILES	c1ccc(cc1)OCCCC(=O)N(C)Cc2nc3ccccc3c(=O)n2C
Canonical_SMILES	CN(C(=O)CCCOc1ccccc1)Cc1nc2ccccc2c(=O)n1C
InChI	1/C21H23N3O3/c1-23(20(25)13-8-14-27-16-9-4-3-5-10-16)15-19-22-18-12-7-6-11-17(18)21(26)24(19)2/h3-7,9-12H,8,13-15H2,1-2H3
InChI_3D	1S/C21H23N3O3/c1-23(20(25)13-8-14-27-16-9-4-3-5-10-16)15-19-22-18-12-7-6-11-17(18)21(26)24(19)2/h3-7,9-12H,8,13-15H2,1-2H3
AuxInfo	1/0/N:17,16,1,4,5,2,3,20,8,9,6,7,19,21,18,12,10,11,14,15,13,22,24,23,26,25,27/E:(4,5)(9,10)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;;;;;s14;s15;s19;s20;s11d14;s13s14s16;s15s17s18;d13;d15;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:11.276,3.5051,0;;0,1.0056,0;10.4115,3.0023,0;11.2785,4.5052,0;.8679,-.4977,0;.8679,1.5135,0;9.5408,3.5047,0;10.4079,5.0075,0;1.7371,0,0;1.7358,1.0056,0;9.5346,4.5098,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2049,3.0084,0;4.3408,-.4978,0;6.0714,1.5087,0;4.3394,1.5082,0;6.0708,3.5087,0;6.9367,4.009,0;7.8025,4.5093,0;2.6012,1.5123,0;3.4748,.0023,0;5.2052,2.0084,0;2.6037,-1.4989,0;4.3387,3.5082,0;8.6684,5.0095,0;11.709,3.2553,0;-.4326,-.2506,0;-.4337,1.2543,0;10.4124,2.5023,0;11.7118,4.7547,0;.8677,-.9977,0;.8679,2.0135,0;9.1086,3.2533,0;10.4092,5.5075,0;4.0908,-.9308,0;4.5908,-.0648,0;4.7738,-.7478,0;6.3213,1.9418,0;5.8216,1.0756,0;6.5045,1.2588,0;4.0892,1.9411,0;4.5895,1.0752,0;5.8207,3.9416,0;6.3209,3.0758,0;6.6865,4.4419,0;7.1868,3.576,0;7.5524,4.9422,0;8.0527,4.0763,0;
Duplicates	CHEMBL5185754
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185754.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185754.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185754.sdf