CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199269_p0 (2542230)

Formula C₂₄H₂₃N₃O₄

MW 417.46

InChIKey KHUIVTNYASTRKE-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.619

PSA 75.88

MR 122.088

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.75877

PM7_Total_Energy_ev -4995.20896

PM7_Electronic_Energy_ev -40543.58641

PM7_Dipole_Debye 3.29265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -1.993

PM7_COSMO_Area_square_ang 436.8

PM7_COSMO_Volue_cubic_ang 486.24

PM7_Electron_Affinity_ev 1.993

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 6.803

PM7_Global_Hardness_ev 3.4015

PM7_Global_Softness_ev 0.29398794649419374

PM7_Chemical_Potential_ev -5.3945

PM7_Electronigativity_ev 5.3945

PM7_Back_Donation_Energy_ev -0.850375

PM7_Electrophilicity_ev 4.277617264442158

OPENEYE_Name 2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]benzo[f][1,3]benzoxazole-4,9-dione

SMILES c1ccc2c(c1)C(=O)c3c(oc(n3)c4cccc(c4)OCCN5CCN(CC5)C)C2=O

Canonical_SMILES CN1CCN(CC1)CCOc1cccc(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1

InChI 1/C24H23N3O4/c1-26-9-11-27(12-10-26)13-14-30-17-6-4-5-16(15-17)24-25-20-21(28)18-7-2-3-8-19(18)22(29)23(20)31-24/h2-8,15H,9-14H2,1H3

InChI_3D 1S/C24H23N3O4/c1-26-9-11-27(12-10-26)13-14-30-17-6-4-5-16(15-17)24-25-20-21(28)18-7-2-3-8-19(18)22(29)23(20)31-24/h2-8,15H,9-14H2,1H3

AuxInfo 1/0/N:22,1,2,3,4,7,5,6,18,19,20,21,23,24,8,9,12,10,11,13,16,17,14,15,25,26,27,28,29,31,30/E:(9,10)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;;d13;s9;s10s13;s11s14;;;s18;s19;;;s23;s13d15;s18s19s22;s20s21s23;d16;d17;s14s15;s12s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;.0051,1.0096,0;7.5289,-.3826,0;6.5288,-.3775,0;.8671,-.5065,0;.8772,1.5129,0;8.0334,.4868,0;6.5327,1.3576,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5378,1.3613,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;12.5542,3.0838,0;12.5504,1.349,0;11.5491,3.086,0;11.5453,1.3512,0;14.0499,2.2132,0;10.0397,2.2219,0;9.0397,2.2241,0;4.4389,-.3208,0;13.0499,2.2153,0;11.0397,2.2197,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0397,2.2263,0;-.4343,-.2478,0;-.4273,1.2607,0;7.7773,-.8165,0;6.2779,-.81,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4843,0;6.2824,1.7904,0;13.0247,3.2529,0;12.4689,3.5765,0;12.463,.8567,0;13.0202,1.1779,0;11.638,3.5781,0;11.0803,3.2599,0;11.0758,1.1794,0;11.632,.8588,0;14.0488,1.7132,0;14.051,2.7132,0;14.5499,2.2121,0;10.0386,1.7219,0;10.0408,2.7219,0;9.0408,2.7241,0;9.0386,1.7241,0;

Duplicates CHEMBL5199269_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199269_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199269_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199269_p0.sdf

Formula	C₂₄H₂₃N₃O₄
MW	417.46
InChIKey	KHUIVTNYASTRKE-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.619
PSA	75.88
MR	122.088
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.75877
PM7_Total_Energy_ev	-4995.20896
PM7_Electronic_Energy_ev	-40543.58641
PM7_Dipole_Debye	3.29265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-1.993
PM7_COSMO_Area_square_ang	436.8
PM7_COSMO_Volue_cubic_ang	486.24
PM7_Electron_Affinity_ev	1.993
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	6.803
PM7_Global_Hardness_ev	3.4015
PM7_Global_Softness_ev	0.29398794649419374
PM7_Chemical_Potential_ev	-5.3945
PM7_Electronigativity_ev	5.3945
PM7_Back_Donation_Energy_ev	-0.850375
PM7_Electrophilicity_ev	4.277617264442158
OPENEYE_Name	2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(oc(n3)c4cccc(c4)OCCN5CCN(CC5)C)C2=O
Canonical_SMILES	CN1CCN(CC1)CCOc1cccc(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1
InChI	1/C24H23N3O4/c1-26-9-11-27(12-10-26)13-14-30-17-6-4-5-16(15-17)24-25-20-21(28)18-7-2-3-8-19(18)22(29)23(20)31-24/h2-8,15H,9-14H2,1H3
InChI_3D	1S/C24H23N3O4/c1-26-9-11-27(12-10-26)13-14-30-17-6-4-5-16(15-17)24-25-20-21(28)18-7-2-3-8-19(18)22(29)23(20)31-24/h2-8,15H,9-14H2,1H3
AuxInfo	1/0/N:22,1,2,3,4,7,5,6,18,19,20,21,23,24,8,9,12,10,11,13,16,17,14,15,25,26,27,28,29,31,30/E:(9,10)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;;d13;s9;s10s13;s11s14;;;s18;s19;;;s23;s13d15;s18s19s22;s20s21s23;d16;d17;s14s15;s12s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;.0051,1.0096,0;7.5289,-.3826,0;6.5288,-.3775,0;.8671,-.5065,0;.8772,1.5129,0;8.0334,.4868,0;6.5327,1.3576,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5378,1.3613,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;12.5542,3.0838,0;12.5504,1.349,0;11.5491,3.086,0;11.5453,1.3512,0;14.0499,2.2132,0;10.0397,2.2219,0;9.0397,2.2241,0;4.4389,-.3208,0;13.0499,2.2153,0;11.0397,2.2197,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0397,2.2263,0;-.4343,-.2478,0;-.4273,1.2607,0;7.7773,-.8165,0;6.2779,-.81,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4843,0;6.2824,1.7904,0;13.0247,3.2529,0;12.4689,3.5765,0;12.463,.8567,0;13.0202,1.1779,0;11.638,3.5781,0;11.0803,3.2599,0;11.0758,1.1794,0;11.632,.8588,0;14.0488,1.7132,0;14.051,2.7132,0;14.5499,2.2121,0;10.0386,1.7219,0;10.0408,2.7219,0;9.0408,2.7241,0;9.0386,1.7241,0;
Duplicates	CHEMBL5199269_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199269_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199269_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199269_p0.sdf