CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199358_m1_p7 (2542317)

Formula C₂₃H₃₀N₃O

MW 364.51

InChIKey AUVKPZIQUZLIFO-LWNTYNBGNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 4

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 3.23

logP 3.8503

PSA 27.99

MR 122.608

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.55642

PM7_Total_Energy_ev -4077.5249

PM7_Electronic_Energy_ev -34081.70861

PM7_Dipole_Debye 7.47204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.797

PM7_LUMO_Energy_ev -3.772

PM7_COSMO_Area_square_ang 412.14

PM7_COSMO_Volue_cubic_ang 468.75

PM7_Electron_Affinity_ev 3.772

PM7_Ionization_Energy_ev 10.797

PM7_Energy_Gap_ev 7.025

PM7_Global_Hardness_ev 3.5125

PM7_Global_Softness_ev 0.2846975088967972

PM7_Chemical_Potential_ev -7.2845

PM7_Electronigativity_ev 7.2845

PM7_Back_Donation_Energy_ev -0.878125

PM7_Electrophilicity_ev 7.553585800711744

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

SMILES c1ccc(cc1)N2CC[NH+](CC2)CCCCN3c4ccccc4CCC3=O

Canonical_SMILES O=C1CCc2c(N1CCCC[NH+]1CCN(CC1)c1ccccc1)cccc2

InChI 1/C23H29N3O/c27-23-13-12-20-8-4-5-11-22(20)26(23)15-7-6-14-24-16-18-25(19-17-24)21-9-2-1-3-10-21/h1-5,8-11H,6-7,12-19H2/p+1/fC23H30N3O/h24H/q+1

InChI_3D 1S/C23H29N3O/c27-23-13-12-20-8-4-5-11-22(20)26(23)15-7-6-14-24-16-18-25(19-17-24)21-9-2-1-3-10-21/h1-5,8-11H,6-7,12-19H2/p+1

AuxInfo 1/1/N:1,3,4,2,5,21,20,6,7,8,9,14,15,23,22,18,19,16,17,10,11,12,13,26,25,24,27/E:(2,3)(9,10)(16,17)(18,19)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s10;s13s14;;;s16;s17;;s20;s20;s21;s12s13s22;s11s16s17;s18s19s23;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;s26;/rC:5.875,11.0928,0;;6.2152,10.1524,0;4.8915,11.2741,0;0,1.0089,0;.8707,-.4993,0;5.5654,9.3855,0;4.2417,10.5072,0;.8707,1.5185,0;1.7371,0,0;4.5753,9.559,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.2689,7.8557,0;2.9454,8.9772,0;3.6191,7.0889,0;2.2956,8.2104,0;2.6183,3.5125,0;2.6212,4.5125,0;2.6154,2.5125,0;2.6242,5.5125,0;2.6125,1.5125,0;3.9288,8.7961,0;2.6293,7.2625,0;4.3535,1.4968,0;6.1983,11.4743,0;-.4326,-.2506,0;6.7073,10.0639,0;4.7235,11.745,0;-.4338,1.2576,0;.8712,-.9993,0;5.7355,8.9154,0;3.75,10.5979,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;4.7027,8.1044,0;4.5888,7.4714,0;2.5138,9.2297,0;3.1195,9.4459,0;4.0514,6.8376,0;3.4476,6.6192,0;1.8604,7.9642,0;1.9768,8.5956,0;3.1183,3.511,0;2.1183,3.5139,0;2.1212,4.5139,0;3.1212,4.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1242,5.5139,0;3.1242,5.511,0;2.1363,7.179,0;

Duplicates CHEMBL5199358_m1_p7;CHEMBL5222630_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199358_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199358_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199358_m1_p7.sdf

Formula	C₂₃H₃₀N₃O
MW	364.51
InChIKey	AUVKPZIQUZLIFO-LWNTYNBGNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	4
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	3.23
logP	3.8503
PSA	27.99
MR	122.608
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.55642
PM7_Total_Energy_ev	-4077.5249
PM7_Electronic_Energy_ev	-34081.70861
PM7_Dipole_Debye	7.47204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.797
PM7_LUMO_Energy_ev	-3.772
PM7_COSMO_Area_square_ang	412.14
PM7_COSMO_Volue_cubic_ang	468.75
PM7_Electron_Affinity_ev	3.772
PM7_Ionization_Energy_ev	10.797
PM7_Energy_Gap_ev	7.025
PM7_Global_Hardness_ev	3.5125
PM7_Global_Softness_ev	0.2846975088967972
PM7_Chemical_Potential_ev	-7.2845
PM7_Electronigativity_ev	7.2845
PM7_Back_Donation_Energy_ev	-0.878125
PM7_Electrophilicity_ev	7.553585800711744
OPENEYE_Name	1-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]-3,4-dihydroquinolin-2-one
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CCCCN3c4ccccc4CCC3=O
Canonical_SMILES	O=C1CCc2c(N1CCCC[NH+]1CCN(CC1)c1ccccc1)cccc2
InChI	1/C23H29N3O/c27-23-13-12-20-8-4-5-11-22(20)26(23)15-7-6-14-24-16-18-25(19-17-24)21-9-2-1-3-10-21/h1-5,8-11H,6-7,12-19H2/p+1/fC23H30N3O/h24H/q+1
InChI_3D	1S/C23H29N3O/c27-23-13-12-20-8-4-5-11-22(20)26(23)15-7-6-14-24-16-18-25(19-17-24)21-9-2-1-3-10-21/h1-5,8-11H,6-7,12-19H2/p+1
AuxInfo	1/1/N:1,3,4,2,5,21,20,6,7,8,9,14,15,23,22,18,19,16,17,10,11,12,13,26,25,24,27/E:(2,3)(9,10)(16,17)(18,19)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s10;s13s14;;;s16;s17;;s20;s20;s21;s12s13s22;s11s16s17;s18s19s23;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;s26;/rC:5.875,11.0928,0;;6.2152,10.1524,0;4.8915,11.2741,0;0,1.0089,0;.8707,-.4993,0;5.5654,9.3855,0;4.2417,10.5072,0;.8707,1.5185,0;1.7371,0,0;4.5753,9.559,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.2689,7.8557,0;2.9454,8.9772,0;3.6191,7.0889,0;2.2956,8.2104,0;2.6183,3.5125,0;2.6212,4.5125,0;2.6154,2.5125,0;2.6242,5.5125,0;2.6125,1.5125,0;3.9288,8.7961,0;2.6293,7.2625,0;4.3535,1.4968,0;6.1983,11.4743,0;-.4326,-.2506,0;6.7073,10.0639,0;4.7235,11.745,0;-.4338,1.2576,0;.8712,-.9993,0;5.7355,8.9154,0;3.75,10.5979,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;4.7027,8.1044,0;4.5888,7.4714,0;2.5138,9.2297,0;3.1195,9.4459,0;4.0514,6.8376,0;3.4476,6.6192,0;1.8604,7.9642,0;1.9768,8.5956,0;3.1183,3.511,0;2.1183,3.5139,0;2.1212,4.5139,0;3.1212,4.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1242,5.5139,0;3.1242,5.511,0;2.1363,7.179,0;
Duplicates	CHEMBL5199358_m1_p7;CHEMBL5222630_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199358_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199358_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199358_m1_p7.sdf