CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194991 (2537651)

Formula C₂₂H₁₈N₄O₄

MW 402.41

InChIKey WMRIIVBFHZNKQZ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.50268

PSA 104.55

MR 115.315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.46853

PM7_Total_Energy_ev -4869.34515

PM7_Electronic_Energy_ev -36967.88129

PM7_Dipole_Debye 4.15874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -1.501

PM7_COSMO_Area_square_ang 419.28

PM7_COSMO_Volue_cubic_ang 461.03

PM7_Electron_Affinity_ev 1.501

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -5.373

PM7_Electronigativity_ev 5.373

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 3.727935046487603

OPENEYE_Name 4-[[2-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]-6-quinolyl]oxy]benzonitrile

SMILES C(#N)c1ccc(cc1)Oc2ccc3c(c2)ccc(n3)OCC(=O)N4CC(=O)NCC4

Canonical_SMILES N#Cc1ccc(cc1)Oc1ccc2c(c1)ccc(n2)OCC(=O)N1CCNC(=O)C1

InChI 1/C22H18N4O4/c23-12-15-1-4-17(5-2-15)30-18-6-7-19-16(11-18)3-8-21(25-19)29-14-22(28)26-10-9-24-20(27)13-26/h1-8,11H,9-10,13-14H2,(H,24,27)/f/h24H

InChI_3D 1S/C22H18N4O4/c23-12-15-1-4-17(5-2-15)30-18-6-7-19-16(11-18)3-8-21(25-19)29-14-22(28)26-10-9-24-20(27)13-26/h1-8,11H,9-10,13-14H2,(H,24,27)

AuxInfo 1/1/N:2,3,4,6,7,8,5,9,20,21,10,1,19,22,11,12,14,15,13,17,16,18,23,25,24,26,27,28,30,29/E:(1,2)(4,5)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d5;d4;;s1s2d3;s4s10;s5d12;s6d7;s8d10;s9;;;s17;;s20;s18;t1;s13d16;s17s20;s18s19s21;d17;d18;s14s15;s16s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-4.9914,1.8729,0;-3.2608,1.8779,0;-4.1261,.3741,0;2.6039,-.5053,0;.8707,1.5185,0;-2.3895,1.3766,0;-3.2548,-.1272,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;-4.1246,1.3742,0;1.7371,0,0;1.7414,1.0089,0;-2.3821,.3715,0;;3.4848,1.0014,0;2.6326,5.5135,0;4.3641,3.4967,0;3.5004,5.0063,0;1.7572,4.0158,0;2.625,3.5086,0;4.3588,2.4968,0;-5.8582,2.3716,0;2.6125,1.5125,0;1.7653,5.0157,0;3.5008,4.0014,0;2.6366,6.5135,0;5.2328,3.9921,0;-.8653,-.5013,0;4.3535,1.4968,0;-3.2622,2.3779,0;-4.5591,.1241,0;2.6011,-1.0053,0;.8707,2.0185,0;-1.9576,1.6285,0;-3.2556,-.6272,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.673,5.4756,0;3.9926,4.9188,0;1.5833,3.547,0;1.2654,4.1061,0;2.9428,3.1226,0;2.3008,3.1279,0;4.8588,2.4941,0;3.8588,2.4994,0;1.3336,5.268,0;

Duplicates CHEMBL5194991

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194991.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194991.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194991.sdf

Formula	C₂₂H₁₈N₄O₄
MW	402.41
InChIKey	WMRIIVBFHZNKQZ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.50268
PSA	104.55
MR	115.315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.46853
PM7_Total_Energy_ev	-4869.34515
PM7_Electronic_Energy_ev	-36967.88129
PM7_Dipole_Debye	4.15874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-1.501
PM7_COSMO_Area_square_ang	419.28
PM7_COSMO_Volue_cubic_ang	461.03
PM7_Electron_Affinity_ev	1.501
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-5.373
PM7_Electronigativity_ev	5.373
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	3.727935046487603
OPENEYE_Name	4-[[2-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]-6-quinolyl]oxy]benzonitrile
SMILES	C(#N)c1ccc(cc1)Oc2ccc3c(c2)ccc(n3)OCC(=O)N4CC(=O)NCC4
Canonical_SMILES	N#Cc1ccc(cc1)Oc1ccc2c(c1)ccc(n2)OCC(=O)N1CCNC(=O)C1
InChI	1/C22H18N4O4/c23-12-15-1-4-17(5-2-15)30-18-6-7-19-16(11-18)3-8-21(25-19)29-14-22(28)26-10-9-24-20(27)13-26/h1-8,11H,9-10,13-14H2,(H,24,27)/f/h24H
InChI_3D	1S/C22H18N4O4/c23-12-15-1-4-17(5-2-15)30-18-6-7-19-16(11-18)3-8-21(25-19)29-14-22(28)26-10-9-24-20(27)13-26/h1-8,11H,9-10,13-14H2,(H,24,27)
AuxInfo	1/1/N:2,3,4,6,7,8,5,9,20,21,10,1,19,22,11,12,14,15,13,17,16,18,23,25,24,26,27,28,30,29/E:(1,2)(4,5)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d5;d4;;s1s2d3;s4s10;s5d12;s6d7;s8d10;s9;;;s17;;s20;s18;t1;s13d16;s17s20;s18s19s21;d17;d18;s14s15;s16s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-4.9914,1.8729,0;-3.2608,1.8779,0;-4.1261,.3741,0;2.6039,-.5053,0;.8707,1.5185,0;-2.3895,1.3766,0;-3.2548,-.1272,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;-4.1246,1.3742,0;1.7371,0,0;1.7414,1.0089,0;-2.3821,.3715,0;;3.4848,1.0014,0;2.6326,5.5135,0;4.3641,3.4967,0;3.5004,5.0063,0;1.7572,4.0158,0;2.625,3.5086,0;4.3588,2.4968,0;-5.8582,2.3716,0;2.6125,1.5125,0;1.7653,5.0157,0;3.5008,4.0014,0;2.6366,6.5135,0;5.2328,3.9921,0;-.8653,-.5013,0;4.3535,1.4968,0;-3.2622,2.3779,0;-4.5591,.1241,0;2.6011,-1.0053,0;.8707,2.0185,0;-1.9576,1.6285,0;-3.2556,-.6272,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.673,5.4756,0;3.9926,4.9188,0;1.5833,3.547,0;1.2654,4.1061,0;2.9428,3.1226,0;2.3008,3.1279,0;4.8588,2.4941,0;3.8588,2.4994,0;1.3336,5.268,0;
Duplicates	CHEMBL5194991
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194991.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194991.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194991.sdf