CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199019_p7 (2541967)

Formula C₂₄H₂₃ClN₃O₄

MW 452.92

InChIKey WZZBJAGHKGAZQA-CVVYPXBENA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.4866

PSA 77.08

MR 128.061

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.92791

PM7_Total_Energy_ev -5256.11517

PM7_Electronic_Energy_ev -44100.83684

PM7_Dipole_Debye 20.40642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.924

PM7_LUMO_Energy_ev -3.967

PM7_COSMO_Area_square_ang 435.83

PM7_COSMO_Volue_cubic_ang 516.13

PM7_Electron_Affinity_ev 3.967

PM7_Ionization_Energy_ev 11.924

PM7_Energy_Gap_ev 7.957

PM7_Global_Hardness_ev 3.9785

PM7_Global_Softness_ev 0.25135101168782203

PM7_Chemical_Potential_ev -7.9455

PM7_Electronigativity_ev 7.9455

PM7_Back_Donation_Energy_ev -0.994625

PM7_Electrophilicity_ev 7.9340166205856475

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

SMILES c1ccc2c(c1)C(=O)c3c(oc(n3)c4ccc(c(c4)OCC[NH+]5CCN(CC5)C)Cl)C2=O

Canonical_SMILES CN1CC[NH+](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/p+1/fC24H23ClN3O4/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOClHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:;.0051,1.0096,0;6.5263,1.3553,0;.8671,-.5065,0;.8772,1.5129,0;7.5315,1.3546,0;6.5251,-.3797,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5303,-.3804,0;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;12.369,-2.9022,0;13.4916,-1.5795,0;11.6027,-2.2518,0;12.7253,-.9292,0;14.0721,-3.2099,0;10.0271,-1.2557,0;9.0271,-1.252,0;4.4389,-.3208,0;13.3097,-2.5628,0;11.7771,-1.2621,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0271,-1.2483,0;9.0386,.486,0;-.4343,-.2478,0;-.4273,1.2607,0;6.276,1.7881,0;.8649,-1.0065,0;.879,2.0129,0;7.7806,1.7881,0;6.2741,-.8122,0;12.6174,-3.3361,0;11.9845,-3.2218,0;13.7444,-1.1482,0;13.9601,-1.754,0;11.3511,-2.6839,0;11.1332,-2.08,0;12.4794,-.4938,0;13.1107,-.6107,0;14.3956,-2.8287,0;13.7486,-3.5911,0;14.4533,-3.5335,0;10.0252,-1.7556,0;10.0289,-.7557,0;9.0252,-1.752,0;9.0289,-.752,0;11.6939,-.7691,0;

Duplicates CHEMBL5199019_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199019_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199019_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199019_p7.sdf

Formula	C₂₄H₂₃ClN₃O₄
MW	452.92
InChIKey	WZZBJAGHKGAZQA-CVVYPXBENA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.4866
PSA	77.08
MR	128.061
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.92791
PM7_Total_Energy_ev	-5256.11517
PM7_Electronic_Energy_ev	-44100.83684
PM7_Dipole_Debye	20.40642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.924
PM7_LUMO_Energy_ev	-3.967
PM7_COSMO_Area_square_ang	435.83
PM7_COSMO_Volue_cubic_ang	516.13
PM7_Electron_Affinity_ev	3.967
PM7_Ionization_Energy_ev	11.924
PM7_Energy_Gap_ev	7.957
PM7_Global_Hardness_ev	3.9785
PM7_Global_Softness_ev	0.25135101168782203
PM7_Chemical_Potential_ev	-7.9455
PM7_Electronigativity_ev	7.9455
PM7_Back_Donation_Energy_ev	-0.994625
PM7_Electrophilicity_ev	7.9340166205856475
OPENEYE_Name	2-[4-chloro-3-[2-(4-methylpiperazin-1-ium-1-yl)ethoxy]phenyl]benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(oc(n3)c4ccc(c(c4)OCC[NH+]5CCN(CC5)C)Cl)C2=O
Canonical_SMILES	CN1CC[NH+](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/p+1/fC24H23ClN3O4/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOClHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:;.0051,1.0096,0;6.5263,1.3553,0;.8671,-.5065,0;.8772,1.5129,0;7.5315,1.3546,0;6.5251,-.3797,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5303,-.3804,0;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;12.369,-2.9022,0;13.4916,-1.5795,0;11.6027,-2.2518,0;12.7253,-.9292,0;14.0721,-3.2099,0;10.0271,-1.2557,0;9.0271,-1.252,0;4.4389,-.3208,0;13.3097,-2.5628,0;11.7771,-1.2621,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0271,-1.2483,0;9.0386,.486,0;-.4343,-.2478,0;-.4273,1.2607,0;6.276,1.7881,0;.8649,-1.0065,0;.879,2.0129,0;7.7806,1.7881,0;6.2741,-.8122,0;12.6174,-3.3361,0;11.9845,-3.2218,0;13.7444,-1.1482,0;13.9601,-1.754,0;11.3511,-2.6839,0;11.1332,-2.08,0;12.4794,-.4938,0;13.1107,-.6107,0;14.3956,-2.8287,0;13.7486,-3.5911,0;14.4533,-3.5335,0;10.0252,-1.7556,0;10.0289,-.7557,0;9.0252,-1.752,0;9.0289,-.752,0;11.6939,-.7691,0;
Duplicates	CHEMBL5199019_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199019_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199019_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199019_p7.sdf