CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196440 (2539233)

Formula C₂₄H₂₉N₃O₃

MW 407.51

InChIKey WEAORJQJPILMSX-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.0973

PSA 73.22

MR 119.744

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.02398

PM7_Total_Energy_ev -4784.40271

PM7_Electronic_Energy_ev -45549.94394

PM7_Dipole_Debye 3.13438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 380.02

PM7_COSMO_Volue_cubic_ang 519.07

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 2.8303778769230767

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

SMILES c1ccc2c(c1)c(=O)n(c(n2)CNC(=O)CCCOc3ccc(cc3)C(C)(C)C)C

Canonical_SMILES O=C(NCc1nc2ccccc2c(=O)n1C)CCCOc1ccc(cc1)C(C)(C)C

InChI 1/C24H29N3O3/c1-24(2,3)17-11-13-18(14-12-17)30-15-7-10-22(28)25-16-21-26-20-9-6-5-8-19(20)23(29)27(21)4/h5-6,8-9,11-14H,7,10,15-16H2,1-4H3,(H,25,28)/f/h25H

InChI_3D 1S/C24H29N3O3/c1-24(2,3)17-11-13-18(14-12-17)30-15-7-10-22(28)25-16-21-26-20-9-6-5-8-19(20)23(29)27(21)4/h5-6,8-9,11-14H,7,10,15-16H2,1-4H3,(H,25,28)

AuxInfo 1/1/N:16,17,18,19,1,2,22,3,6,21,4,5,7,8,23,20,10,12,9,11,14,15,13,24,27,25,26,29,28,30/E:(1,2,3)(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;;;;;;s14;s15;s21;s22;s10s16s17s18;s11d14;s13s14s19;s15s20;d13;d15;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:;0,1.0056,0;.8679,-.4977,0;8.6666,6.0224,0;10.4016,6.023,0;.8679,1.5135,0;8.6669,5.0172,0;10.4019,5.0178,0;1.7371,0,0;9.534,6.5202,0;1.7358,1.0056,0;9.5346,4.5098,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0714,1.5087,0;10.5334,8.2705,0;8.5334,8.2699,0;9.5331,9.2702,0;4.3408,-.4978,0;4.3394,1.5082,0;6.9373,2.009,0;7.8032,2.5093,0;8.669,3.0095,0;9.5334,8.2702,0;2.6012,1.5123,0;3.4748,.0023,0;5.2052,2.0084,0;2.6037,-1.4989,0;6.0717,.5087,0;9.5349,3.5098,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;8.2339,6.2729,0;10.8342,6.2737,0;.8679,2.0135,0;8.2333,4.7684,0;10.8358,4.7692,0;10.5336,7.7705,0;10.5333,8.7705,0;11.0334,8.2707,0;8.5333,8.7699,0;8.5336,7.7699,0;8.0334,8.2697,0;10.0331,9.2703,0;9.0331,9.27,0;9.5329,9.7702,0;4.0908,-.9308,0;4.5908,-.0648,0;4.7738,-.7478,0;4.5895,1.0752,0;4.0892,1.9411,0;7.1874,1.576,0;6.6872,2.4419,0;8.0533,2.0763,0;7.553,2.9422,0;8.9192,2.5766,0;8.4189,3.4425,0;5.2051,2.5084,0;

Duplicates CHEMBL5196440

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196440.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196440.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196440.sdf

Formula	C₂₄H₂₉N₃O₃
MW	407.51
InChIKey	WEAORJQJPILMSX-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.0973
PSA	73.22
MR	119.744
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.02398
PM7_Total_Energy_ev	-4784.40271
PM7_Electronic_Energy_ev	-45549.94394
PM7_Dipole_Debye	3.13438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	380.02
PM7_COSMO_Volue_cubic_ang	519.07
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	2.8303778769230767
OPENEYE_Name	4-(4-~{tert}-butylphenoxy)-~{N}-[(3-methyl-4-oxo-quinazolin-2-yl)methyl]butanamide
SMILES	c1ccc2c(c1)c(=O)n(c(n2)CNC(=O)CCCOc3ccc(cc3)C(C)(C)C)C
Canonical_SMILES	O=C(NCc1nc2ccccc2c(=O)n1C)CCCOc1ccc(cc1)C(C)(C)C
InChI	1/C24H29N3O3/c1-24(2,3)17-11-13-18(14-12-17)30-15-7-10-22(28)25-16-21-26-20-9-6-5-8-19(20)23(29)27(21)4/h5-6,8-9,11-14H,7,10,15-16H2,1-4H3,(H,25,28)/f/h25H
InChI_3D	1S/C24H29N3O3/c1-24(2,3)17-11-13-18(14-12-17)30-15-7-10-22(28)25-16-21-26-20-9-6-5-8-19(20)23(29)27(21)4/h5-6,8-9,11-14H,7,10,15-16H2,1-4H3,(H,25,28)
AuxInfo	1/1/N:16,17,18,19,1,2,22,3,6,21,4,5,7,8,23,20,10,12,9,11,14,15,13,24,27,25,26,29,28,30/E:(1,2,3)(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;;;;;;s14;s15;s21;s22;s10s16s17s18;s11d14;s13s14s19;s15s20;d13;d15;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:;0,1.0056,0;.8679,-.4977,0;8.6666,6.0224,0;10.4016,6.023,0;.8679,1.5135,0;8.6669,5.0172,0;10.4019,5.0178,0;1.7371,0,0;9.534,6.5202,0;1.7358,1.0056,0;9.5346,4.5098,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0714,1.5087,0;10.5334,8.2705,0;8.5334,8.2699,0;9.5331,9.2702,0;4.3408,-.4978,0;4.3394,1.5082,0;6.9373,2.009,0;7.8032,2.5093,0;8.669,3.0095,0;9.5334,8.2702,0;2.6012,1.5123,0;3.4748,.0023,0;5.2052,2.0084,0;2.6037,-1.4989,0;6.0717,.5087,0;9.5349,3.5098,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;8.2339,6.2729,0;10.8342,6.2737,0;.8679,2.0135,0;8.2333,4.7684,0;10.8358,4.7692,0;10.5336,7.7705,0;10.5333,8.7705,0;11.0334,8.2707,0;8.5333,8.7699,0;8.5336,7.7699,0;8.0334,8.2697,0;10.0331,9.2703,0;9.0331,9.27,0;9.5329,9.7702,0;4.0908,-.9308,0;4.5908,-.0648,0;4.7738,-.7478,0;4.5895,1.0752,0;4.0892,1.9411,0;7.1874,1.576,0;6.6872,2.4419,0;8.0533,2.0763,0;7.553,2.9422,0;8.9192,2.5766,0;8.4189,3.4425,0;5.2051,2.5084,0;
Duplicates	CHEMBL5196440
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196440.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196440.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196440.sdf