CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199019_p0 (2541966)

Formula C₂₄H₂₂ClN₃O₄

MW 451.91

InChIKey WZZBJAGHKGAZQA-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

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 2.64

logP 3.2724

PSA 75.88

MR 127.098

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.99189

PM7_Total_Energy_ev -5248.4704

PM7_Electronic_Energy_ev -43297.43669

PM7_Dipole_Debye 3.24641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -2.077

PM7_COSMO_Area_square_ang 441.3

PM7_COSMO_Volue_cubic_ang 515.79

PM7_Electron_Affinity_ev 2.077

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 6.543

PM7_Global_Hardness_ev 3.2715

PM7_Global_Softness_ev 0.3056701818737582

PM7_Chemical_Potential_ev -5.3485

PM7_Electronigativity_ev 5.3485

PM7_Back_Donation_Energy_ev -0.817875

PM7_Electrophilicity_ev 4.37206973101024

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

SMILES c1ccc2c(c1)C(=O)c3c(oc(n3)c4ccc(c(c4)OCCN5CCN(CC5)C)Cl)C2=O

Canonical_SMILES CN1CCN(CC1)CCOc1cc(ccc1Cl)c1nc2c(o1)C(=O)c1c(C2=O)cccc1

InChI 1/C24H22ClN3O4/c1-27-8-10-28(11-9-27)12-13-31-19-14-15(6-7-18(19)25)24-26-20-21(29)16-4-2-3-5-17(16)22(30)23(20)32-24/h2-7,14H,8-13H2,1H3

InChI_3D 1S/C24H22ClN3O4/c1-27-8-10-28(11-9-27)12-13-31-19-14-15(6-7-18(19)25)24-26-20-21(29)16-4-2-3-5-17(16)22(30)23(20)32-24/h2-7,14H,8-13H2,1H3

AuxInfo 1/0/N:22,1,2,4,5,3,6,18,19,20,21,23,24,7,8,9,10,12,11,13,16,17,14,15,32,25,26,27,28,29,31,30/E:(8,9)(10,11)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s7;s6d11;;d13;s8;s9s13;s10s14;;;s18;s19;;;s23;s13d15;s18s19s22;s20s21s23;d16;d17;s14s15;s11s24;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;.0051,1.0096,0;6.5251,-.3797,0;.8671,-.5065,0;.8772,1.5129,0;7.5303,-.3804,0;6.5263,1.3553,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5315,1.3546,0;8.0386,.4867,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;12.5403,3.0991,0;12.5441,1.3643,0;11.5352,3.0969,0;11.539,1.3621,0;14.0398,2.235,0;10.0296,2.2261,0;9.0296,2.2239,0;4.4389,-.3208,0;13.0398,2.2328,0;11.0296,2.2284,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0296,2.2217,0;9.0386,.486,0;-.4343,-.2478,0;-.4273,1.2607,0;6.2741,-.8122,0;.8649,-1.0065,0;.879,2.0129,0;7.7787,-.8144,0;6.276,1.7881,0;13.0101,3.2703,0;12.4528,3.5914,0;12.4588,.8716,0;13.0147,1.1952,0;11.6219,3.5893,0;11.0656,3.2687,0;11.0702,1.1882,0;11.6279,.8701,0;14.0409,1.735,0;14.0387,2.735,0;14.5398,2.2362,0;10.0307,1.7261,0;10.0285,2.7261,0;9.0285,2.7239,0;9.0307,1.7239,0;

Duplicates CHEMBL5199019_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199019_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199019_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199019_p0.sdf

Formula	C₂₄H₂₂ClN₃O₄
MW	451.91
InChIKey	WZZBJAGHKGAZQA-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
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	2.64
logP	3.2724
PSA	75.88
MR	127.098
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.99189
PM7_Total_Energy_ev	-5248.4704
PM7_Electronic_Energy_ev	-43297.43669
PM7_Dipole_Debye	3.24641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-2.077
PM7_COSMO_Area_square_ang	441.3
PM7_COSMO_Volue_cubic_ang	515.79
PM7_Electron_Affinity_ev	2.077
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	6.543
PM7_Global_Hardness_ev	3.2715
PM7_Global_Softness_ev	0.3056701818737582
PM7_Chemical_Potential_ev	-5.3485
PM7_Electronigativity_ev	5.3485
PM7_Back_Donation_Energy_ev	-0.817875
PM7_Electrophilicity_ev	4.37206973101024
OPENEYE_Name	2-[4-chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(oc(n3)c4ccc(c(c4)OCCN5CCN(CC5)C)Cl)C2=O
Canonical_SMILES	CN1CCN(CC1)CCOc1cc(ccc1Cl)c1nc2c(o1)C(=O)c1c(C2=O)cccc1
InChI	1/C24H22ClN3O4/c1-27-8-10-28(11-9-27)12-13-31-19-14-15(6-7-18(19)25)24-26-20-21(29)16-4-2-3-5-17(16)22(30)23(20)32-24/h2-7,14H,8-13H2,1H3
InChI_3D	1S/C24H22ClN3O4/c1-27-8-10-28(11-9-27)12-13-31-19-14-15(6-7-18(19)25)24-26-20-21(29)16-4-2-3-5-17(16)22(30)23(20)32-24/h2-7,14H,8-13H2,1H3
AuxInfo	1/0/N:22,1,2,4,5,3,6,18,19,20,21,23,24,7,8,9,10,12,11,13,16,17,14,15,32,25,26,27,28,29,31,30/E:(8,9)(10,11)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s7;s6d11;;d13;s8;s9s13;s10s14;;;s18;s19;;;s23;s13d15;s18s19s22;s20s21s23;d16;d17;s14s15;s11s24;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;.0051,1.0096,0;6.5251,-.3797,0;.8671,-.5065,0;.8772,1.5129,0;7.5303,-.3804,0;6.5263,1.3553,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5315,1.3546,0;8.0386,.4867,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;12.5403,3.0991,0;12.5441,1.3643,0;11.5352,3.0969,0;11.539,1.3621,0;14.0398,2.235,0;10.0296,2.2261,0;9.0296,2.2239,0;4.4389,-.3208,0;13.0398,2.2328,0;11.0296,2.2284,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0296,2.2217,0;9.0386,.486,0;-.4343,-.2478,0;-.4273,1.2607,0;6.2741,-.8122,0;.8649,-1.0065,0;.879,2.0129,0;7.7787,-.8144,0;6.276,1.7881,0;13.0101,3.2703,0;12.4528,3.5914,0;12.4588,.8716,0;13.0147,1.1952,0;11.6219,3.5893,0;11.0656,3.2687,0;11.0702,1.1882,0;11.6279,.8701,0;14.0409,1.735,0;14.0387,2.735,0;14.5398,2.2362,0;10.0307,1.7261,0;10.0285,2.7261,0;9.0285,2.7239,0;9.0307,1.7239,0;
Duplicates	CHEMBL5199019_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199019_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199019_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199019_p0.sdf