CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188754_p7 (2530749)

Formula C₂₄H₂₂ClFN₃O₄

MW 470.91

InChIKey OSRYRWXSRCUEGF-MJCBTXLRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 33

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 2.78

logP 3.6257

PSA 77.08

MR 128.019

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.01361

PM7_Total_Energy_ev -5707.78742

PM7_Electronic_Energy_ev -49723.9135

PM7_Dipole_Debye 20.63072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.045

PM7_LUMO_Energy_ev -4.099

PM7_COSMO_Area_square_ang 437.63

PM7_COSMO_Volue_cubic_ang 526.66

PM7_Electron_Affinity_ev 4.099

PM7_Ionization_Energy_ev 12.045

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -8.072

PM7_Electronigativity_ev 8.072

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 8.199997986408256

OPENEYE_Name 2-[6-chloro-2-fluoro-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)c4c(c(ccc4Cl)OCC[NH+]5CCN(CC5)C)F)C2=O

Canonical_SMILES CN1CC[NH+](CC1)CCOc1ccc(c(c1F)c1nc2c(o1)C(=O)c1c(C2=O)cccc1)Cl

InChI 1/C24H21ClFN3O4/c1-28-8-10-29(11-9-28)12-13-32-17-7-6-16(25)18(19(17)26)24-27-20-21(30)14-4-2-3-5-15(14)22(31)23(20)33-24/h2-7H,8-13H2,1H3/p+1/fC24H22ClFN3O4/h29H/q+1

InChI_3D 1S/C24H21ClFN3O4/c1-28-8-10-29(11-9-28)12-13-32-17-7-6-16(25)18(19(17)26)24-27-20-21(30)14-4-2-3-5-15(14)22(31)23(20)33-24/h2-7H,8-13H2,1H3/p+1

AuxInfo 1/1/N:22,1,2,3,4,6,5,18,19,20,21,23,24,8,9,12,10,7,11,13,16,17,14,15,33,32,25,26,27,28,29,31,30/E:(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;;d13;s7;s8s13;s9s14;;;s18;s19;;;s23;s13d15;s18s19s22;s20s21s23;d16;d17;s14s15;s10s24;s11;s12;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;8.0333,.4956,0;7.5327,-.376,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5289,1.3591,0;6.5289,1.3598,0;6.5276,-.3842,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;7.2613,6.809,0;5.5527,7.1098,0;7.087,5.8191,0;5.3785,6.1199,0;6.6666,8.4343,0;7.0231,3.9561,0;7.5251,3.0912,0;4.4389,-.3208,0;6.4933,7.4494,0;6.1448,5.4697,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.027,2.2263,0;6.0282,2.2255,0;6.0295,-1.2513,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4975,0;7.7849,-.8077,0;7.5103,7.2426,0;7.7313,6.6386,0;5.0527,7.1101,0;5.4667,7.6023,0;7.587,5.8202,0;7.1759,5.3271,0;5.1269,5.6878,0;4.9089,6.2917,0;6.1742,8.521,0;7.159,8.3476,0;6.7533,8.9267,0;6.5907,3.7051,0;7.4556,4.207,0;7.9575,3.3421,0;7.0926,2.8402,0;5.7612,5.1489,0;

Duplicates CHEMBL5188754_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188754_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188754_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188754_p7.sdf

Formula	C₂₄H₂₂ClFN₃O₄
MW	470.91
InChIKey	OSRYRWXSRCUEGF-MJCBTXLRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	33
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	2.78
logP	3.6257
PSA	77.08
MR	128.019
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.01361
PM7_Total_Energy_ev	-5707.78742
PM7_Electronic_Energy_ev	-49723.9135
PM7_Dipole_Debye	20.63072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.045
PM7_LUMO_Energy_ev	-4.099
PM7_COSMO_Area_square_ang	437.63
PM7_COSMO_Volue_cubic_ang	526.66
PM7_Electron_Affinity_ev	4.099
PM7_Ionization_Energy_ev	12.045
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-8.072
PM7_Electronigativity_ev	8.072
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	8.199997986408256
OPENEYE_Name	2-[6-chloro-2-fluoro-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)c4c(c(ccc4Cl)OCC[NH+]5CCN(CC5)C)F)C2=O
Canonical_SMILES	CN1CC[NH+](CC1)CCOc1ccc(c(c1F)c1nc2c(o1)C(=O)c1c(C2=O)cccc1)Cl
InChI	1/C24H21ClFN3O4/c1-28-8-10-29(11-9-28)12-13-32-17-7-6-16(25)18(19(17)26)24-27-20-21(30)14-4-2-3-5-15(14)22(31)23(20)33-24/h2-7H,8-13H2,1H3/p+1/fC24H22ClFN3O4/h29H/q+1
InChI_3D	1S/C24H21ClFN3O4/c1-28-8-10-29(11-9-28)12-13-32-17-7-6-16(25)18(19(17)26)24-27-20-21(30)14-4-2-3-5-15(14)22(31)23(20)33-24/h2-7H,8-13H2,1H3/p+1
AuxInfo	1/1/N:22,1,2,3,4,6,5,18,19,20,21,23,24,8,9,12,10,7,11,13,16,17,14,15,33,32,25,26,27,28,29,31,30/E:(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;;d13;s7;s8s13;s9s14;;;s18;s19;;;s23;s13d15;s18s19s22;s20s21s23;d16;d17;s14s15;s10s24;s11;s12;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;8.0333,.4956,0;7.5327,-.376,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5289,1.3591,0;6.5289,1.3598,0;6.5276,-.3842,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;7.2613,6.809,0;5.5527,7.1098,0;7.087,5.8191,0;5.3785,6.1199,0;6.6666,8.4343,0;7.0231,3.9561,0;7.5251,3.0912,0;4.4389,-.3208,0;6.4933,7.4494,0;6.1448,5.4697,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.027,2.2263,0;6.0282,2.2255,0;6.0295,-1.2513,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4975,0;7.7849,-.8077,0;7.5103,7.2426,0;7.7313,6.6386,0;5.0527,7.1101,0;5.4667,7.6023,0;7.587,5.8202,0;7.1759,5.3271,0;5.1269,5.6878,0;4.9089,6.2917,0;6.1742,8.521,0;7.159,8.3476,0;6.7533,8.9267,0;6.5907,3.7051,0;7.4556,4.207,0;7.9575,3.3421,0;7.0926,2.8402,0;5.7612,5.1489,0;
Duplicates	CHEMBL5188754_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188754_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188754_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188754_p7.sdf