CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188796_m2_p7 (2530792)

Formula C₂₄H₃₂N₃O

MW 378.54

InChIKey PUNOXAJECPGYQM-OTICCYPANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.2404

PSA 27.99

MR 127.415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.56644

PM7_Total_Energy_ev -4227.48659

PM7_Electronic_Energy_ev -35746.19067

PM7_Dipole_Debye 11.53703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.541

PM7_LUMO_Energy_ev -3.784

PM7_COSMO_Area_square_ang 432.49

PM7_COSMO_Volue_cubic_ang 489.5

PM7_Electron_Affinity_ev 3.784

PM7_Ionization_Energy_ev 10.541

PM7_Energy_Gap_ev 6.757

PM7_Global_Hardness_ev 3.3785

PM7_Global_Softness_ev 0.2959893443836022

PM7_Chemical_Potential_ev -7.1625

PM7_Electronigativity_ev 7.1625

PM7_Back_Donation_Energy_ev -0.844625

PM7_Electrophilicity_ev 7.592334800947166

OPENEYE_Name 1-[5-(4-phenylpiperazin-1-ium-1-yl)pentyl]-3,4-dihydroquinolin-2-one

SMILES c1ccc(cc1)N2CC[NH+](CC2)CCCCCN3c4ccccc4CCC3=O

Canonical_SMILES O=C1CCc2c(N1CCCCC[NH+]1CCN(CC1)c1ccccc1)cccc2

InChI 1/C24H31N3O/c28-24-14-13-21-9-5-6-12-23(21)27(24)16-8-2-7-15-25-17-19-26(20-18-25)22-10-3-1-4-11-22/h1,3-6,9-12H,2,7-8,13-20H2/p+1/fC24H32N3O/h25H/q+1

InChI_3D 1S/C24H31N3O/c28-24-14-13-21-9-5-6-12-23(21)27(24)16-8-2-7-15-25-17-19-26(20-18-25)22-10-3-1-4-11-22/h1,3-6,9-12H,2,7-8,13-20H2/p+1

AuxInfo 1/1/N:1,20,3,4,2,5,22,21,6,7,8,9,14,15,24,23,18,19,16,17,10,11,12,13,27,26,25,28/E:(3,4)(10,11)(17,18)(19,20)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s10;s13s14;;;s16;s17;;s20;s20;s21;s22;s12s13s23;s11s16s17;s18s19s24;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:5.8779,12.0928,0;;6.2181,11.1524,0;4.8945,12.2741,0;0,1.0089,0;.8707,-.4993,0;5.5683,10.3855,0;4.2446,11.5072,0;.8707,1.5185,0;1.7371,0,0;4.5782,10.559,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.2718,8.8557,0;2.9483,9.9772,0;3.622,8.0889,0;2.2985,9.2104,0;2.6212,4.5125,0;2.6183,3.5125,0;2.6242,5.5125,0;2.6154,2.5125,0;2.6271,6.5125,0;2.6125,1.5125,0;3.9317,9.7961,0;2.6322,8.2625,0;4.3535,1.4968,0;6.2012,12.4743,0;-.4326,-.2506,0;6.7102,11.0639,0;4.7264,12.745,0;-.4338,1.2576,0;.8712,-.9993,0;5.7384,9.9154,0;3.7529,11.5978,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;4.7056,9.1044,0;4.5917,8.4714,0;2.5167,10.2297,0;3.1224,10.4459,0;4.0543,7.8376,0;3.4505,7.6192,0;1.8633,8.9642,0;1.9797,9.5956,0;2.1212,4.5139,0;3.1212,4.511,0;3.1183,3.511,0;2.1183,3.5139,0;2.1242,5.5139,0;3.1242,5.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1271,6.5139,0;3.1271,6.511,0;2.1392,8.179,0;

Duplicates CHEMBL5188796_m2_p7;CHEMBL5221749_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188796_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188796_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188796_m2_p7.sdf

Formula	C₂₄H₃₂N₃O
MW	378.54
InChIKey	PUNOXAJECPGYQM-OTICCYPANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.2404
PSA	27.99
MR	127.415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.56644
PM7_Total_Energy_ev	-4227.48659
PM7_Electronic_Energy_ev	-35746.19067
PM7_Dipole_Debye	11.53703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.541
PM7_LUMO_Energy_ev	-3.784
PM7_COSMO_Area_square_ang	432.49
PM7_COSMO_Volue_cubic_ang	489.5
PM7_Electron_Affinity_ev	3.784
PM7_Ionization_Energy_ev	10.541
PM7_Energy_Gap_ev	6.757
PM7_Global_Hardness_ev	3.3785
PM7_Global_Softness_ev	0.2959893443836022
PM7_Chemical_Potential_ev	-7.1625
PM7_Electronigativity_ev	7.1625
PM7_Back_Donation_Energy_ev	-0.844625
PM7_Electrophilicity_ev	7.592334800947166
OPENEYE_Name	1-[5-(4-phenylpiperazin-1-ium-1-yl)pentyl]-3,4-dihydroquinolin-2-one
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CCCCCN3c4ccccc4CCC3=O
Canonical_SMILES	O=C1CCc2c(N1CCCCC[NH+]1CCN(CC1)c1ccccc1)cccc2
InChI	1/C24H31N3O/c28-24-14-13-21-9-5-6-12-23(21)27(24)16-8-2-7-15-25-17-19-26(20-18-25)22-10-3-1-4-11-22/h1,3-6,9-12H,2,7-8,13-20H2/p+1/fC24H32N3O/h25H/q+1
InChI_3D	1S/C24H31N3O/c28-24-14-13-21-9-5-6-12-23(21)27(24)16-8-2-7-15-25-17-19-26(20-18-25)22-10-3-1-4-11-22/h1,3-6,9-12H,2,7-8,13-20H2/p+1
AuxInfo	1/1/N:1,20,3,4,2,5,22,21,6,7,8,9,14,15,24,23,18,19,16,17,10,11,12,13,27,26,25,28/E:(3,4)(10,11)(17,18)(19,20)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s10;s13s14;;;s16;s17;;s20;s20;s21;s22;s12s13s23;s11s16s17;s18s19s24;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:5.8779,12.0928,0;;6.2181,11.1524,0;4.8945,12.2741,0;0,1.0089,0;.8707,-.4993,0;5.5683,10.3855,0;4.2446,11.5072,0;.8707,1.5185,0;1.7371,0,0;4.5782,10.559,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.2718,8.8557,0;2.9483,9.9772,0;3.622,8.0889,0;2.2985,9.2104,0;2.6212,4.5125,0;2.6183,3.5125,0;2.6242,5.5125,0;2.6154,2.5125,0;2.6271,6.5125,0;2.6125,1.5125,0;3.9317,9.7961,0;2.6322,8.2625,0;4.3535,1.4968,0;6.2012,12.4743,0;-.4326,-.2506,0;6.7102,11.0639,0;4.7264,12.745,0;-.4338,1.2576,0;.8712,-.9993,0;5.7384,9.9154,0;3.7529,11.5978,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;4.7056,9.1044,0;4.5917,8.4714,0;2.5167,10.2297,0;3.1224,10.4459,0;4.0543,7.8376,0;3.4505,7.6192,0;1.8633,8.9642,0;1.9797,9.5956,0;2.1212,4.5139,0;3.1212,4.511,0;3.1183,3.511,0;2.1183,3.5139,0;2.1242,5.5139,0;3.1242,5.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1271,6.5139,0;3.1271,6.511,0;2.1392,8.179,0;
Duplicates	CHEMBL5188796_m2_p7;CHEMBL5221749_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188796_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188796_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188796_m2_p7.sdf