CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186480_p7 (2528332)

Formula C₂₁H₂₃N₄O₃

MW 379.44

InChIKey CARGOCFGMJOVLC-DNSTVAEDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.6649

PSA 68.99

MR 114.059

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.21365

PM7_Total_Energy_ev -4512.23837

PM7_Electronic_Energy_ev -35523.57252

PM7_Dipole_Debye 27.94627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.673

PM7_LUMO_Energy_ev -4.232

PM7_COSMO_Area_square_ang 407.17

PM7_COSMO_Volue_cubic_ang 453.26

PM7_Electron_Affinity_ev 4.232

PM7_Ionization_Energy_ev 10.673

PM7_Energy_Gap_ev 6.441

PM7_Global_Hardness_ev 3.2205

PM7_Global_Softness_ev 0.3105107902499612

PM7_Chemical_Potential_ev -7.4525

PM7_Electronigativity_ev 7.4525

PM7_Back_Donation_Energy_ev -0.805125

PM7_Electrophilicity_ev 8.622846801738861

OPENEYE_Name 1-(4-methylpiperazin-4-ium-1-yl)-2-[[6-(2-pyridyloxy)-2-quinolyl]oxy]ethanone

SMILES c1ccnc(c1)Oc2ccc3c(c2)ccc(n3)OCC(=O)N4CC[NH+](CC4)C

Canonical_SMILES C[NH+]1CCN(CC1)C(=O)COc1ccc2c(n1)ccc(c2)Oc1ccccn1

InChI 1/C21H22N4O3/c1-24-10-12-25(13-11-24)21(26)15-27-20-8-5-16-14-17(6-7-18(16)23-20)28-19-4-2-3-9-22-19/h2-9,14H,10-13,15H2,1H3/p+1/fC21H23N4O3/h24H/q+1

InChI_3D 1S/C21H22N4O3/c1-24-10-12-25(13-11-24)21(26)15-27-20-8-5-16-14-17(6-7-18(16)23-20)28-19-4-2-3-9-22-19/h2-9,14H,10-13,15H2,1H3/p+1

AuxInfo 1/1/N:20,1,2,6,3,5,4,7,9,18,19,16,17,8,21,10,12,11,13,14,15,22,23,25,24,26,28,27/E:(10,11)(12,13)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;d3;;s2;s3s8;s4d10;s5d8;d6;s7;;;;s16;s17;;s15;d9s13;s11d14;s15s16s17;s18s19s20;d15;s12s13;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s25;/rC:-1.7337,-3.0026,0;-.8698,-3.5064,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;-1.7351,-2.0026,0;3.4805,-.0073,0;.8707,-.4993,0;.0014,-3.0051,0;1.7371,0,0;1.7414,1.0089,0;;-.8638,-1.5013,0;3.4848,1.0014,0;6.0802,.4876,0;6.9514,1.9829,0;7.8108,.4759,0;7.8245,2.4808,0;8.6839,.9738,0;9.2992,3.6211,0;5.2168,.9922,0;.0089,-2,0;2.6125,1.5125,0;6.9489,.9829,0;8.6951,1.9787,0;6.0748,-.5124,0;-.8653,-.5013,0;4.3535,1.4968,0;-2.1671,-3.252,0;-.8713,-4.0064,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;-2.1681,-1.7526,0;3.9121,-.2597,0;.8712,-.9993,0;.4333,-3.257,0;6.4587,1.8978,0;6.7825,2.4535,0;8.1298,.0909,0;7.4867,.0952,0;7.5044,2.8649,0;8.1465,2.8634,0;9.1771,1.0561,0;8.8515,.5028,0;8.8299,3.7937,0;9.7685,3.4485,0;9.4718,4.0904,0;5.4691,1.4238,0;4.9645,.5605,0;9.1868,1.8883,0;

Duplicates CHEMBL5186480_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186480_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186480_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186480_p7.sdf

Formula	C₂₁H₂₃N₄O₃
MW	379.44
InChIKey	CARGOCFGMJOVLC-DNSTVAEDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.6649
PSA	68.99
MR	114.059
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.21365
PM7_Total_Energy_ev	-4512.23837
PM7_Electronic_Energy_ev	-35523.57252
PM7_Dipole_Debye	27.94627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.673
PM7_LUMO_Energy_ev	-4.232
PM7_COSMO_Area_square_ang	407.17
PM7_COSMO_Volue_cubic_ang	453.26
PM7_Electron_Affinity_ev	4.232
PM7_Ionization_Energy_ev	10.673
PM7_Energy_Gap_ev	6.441
PM7_Global_Hardness_ev	3.2205
PM7_Global_Softness_ev	0.3105107902499612
PM7_Chemical_Potential_ev	-7.4525
PM7_Electronigativity_ev	7.4525
PM7_Back_Donation_Energy_ev	-0.805125
PM7_Electrophilicity_ev	8.622846801738861
OPENEYE_Name	1-(4-methylpiperazin-4-ium-1-yl)-2-[[6-(2-pyridyloxy)-2-quinolyl]oxy]ethanone
SMILES	c1ccnc(c1)Oc2ccc3c(c2)ccc(n3)OCC(=O)N4CC[NH+](CC4)C
Canonical_SMILES	C[NH+]1CCN(CC1)C(=O)COc1ccc2c(n1)ccc(c2)Oc1ccccn1
InChI	1/C21H22N4O3/c1-24-10-12-25(13-11-24)21(26)15-27-20-8-5-16-14-17(6-7-18(16)23-20)28-19-4-2-3-9-22-19/h2-9,14H,10-13,15H2,1H3/p+1/fC21H23N4O3/h24H/q+1
InChI_3D	1S/C21H22N4O3/c1-24-10-12-25(13-11-24)21(26)15-27-20-8-5-16-14-17(6-7-18(16)23-20)28-19-4-2-3-9-22-19/h2-9,14H,10-13,15H2,1H3/p+1
AuxInfo	1/1/N:20,1,2,6,3,5,4,7,9,18,19,16,17,8,21,10,12,11,13,14,15,22,23,25,24,26,28,27/E:(10,11)(12,13)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;d3;;s2;s3s8;s4d10;s5d8;d6;s7;;;;s16;s17;;s15;d9s13;s11d14;s15s16s17;s18s19s20;d15;s12s13;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s25;/rC:-1.7337,-3.0026,0;-.8698,-3.5064,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;-1.7351,-2.0026,0;3.4805,-.0073,0;.8707,-.4993,0;.0014,-3.0051,0;1.7371,0,0;1.7414,1.0089,0;;-.8638,-1.5013,0;3.4848,1.0014,0;6.0802,.4876,0;6.9514,1.9829,0;7.8108,.4759,0;7.8245,2.4808,0;8.6839,.9738,0;9.2992,3.6211,0;5.2168,.9922,0;.0089,-2,0;2.6125,1.5125,0;6.9489,.9829,0;8.6951,1.9787,0;6.0748,-.5124,0;-.8653,-.5013,0;4.3535,1.4968,0;-2.1671,-3.252,0;-.8713,-4.0064,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;-2.1681,-1.7526,0;3.9121,-.2597,0;.8712,-.9993,0;.4333,-3.257,0;6.4587,1.8978,0;6.7825,2.4535,0;8.1298,.0909,0;7.4867,.0952,0;7.5044,2.8649,0;8.1465,2.8634,0;9.1771,1.0561,0;8.8515,.5028,0;8.8299,3.7937,0;9.7685,3.4485,0;9.4718,4.0904,0;5.4691,1.4238,0;4.9645,.5605,0;9.1868,1.8883,0;
Duplicates	CHEMBL5186480_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186480_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186480_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186480_p7.sdf