CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106488_p0 (6845)

Formula C₂₄H₂₉N₃O₂

MW 391.51

InChIKey ANKJWJIXGDRTCM-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 3.4263

PSA 52.65

MR 122.465

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.17895

PM7_Total_Energy_ev -4489.18052

PM7_Electronic_Energy_ev -39247.3874

PM7_Dipole_Debye 3.67726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 424.35

PM7_COSMO_Volue_cubic_ang 493.44

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 2.641456915020233

OPENEYE_Name 7-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-3,4-dihydro-1~{H}-quinolin-2-one

SMILES c1ccc(cc1)CCN(C2CCN(CC2)C(=O)c3ccc4c(c3)NC(=O)CC4)C

Canonical_SMILES O=C1CCc2c(N1)cc(cc2)C(=O)N1CCC(CC1)N(CCc1ccccc1)C

InChI 1/C24H29N3O2/c1-26(14-11-18-5-3-2-4-6-18)21-12-15-27(16-13-21)24(29)20-8-7-19-9-10-23(28)25-22(19)17-20/h2-8,17,21H,9-16H2,1H3,(H,25,28)/f/h25H

InChI_3D 1S/C24H29N3O2/c1-26(14-11-18-5-3-2-4-6-18)21-12-15-27(16-13-21)24(29)20-8-7-19-9-10-23(28)25-22(19)17-20/h2-8,17,21H,9-16H2,1H3,(H,25,28)

AuxInfo 1/1/N:22,1,2,3,6,7,5,4,15,16,23,17,18,24,19,20,8,11,10,9,21,12,13,14,25,27,26,28,29/E:(3,4)(5,6)(12,13)(15,16)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4d8;s5;d6s7;s8d10;;s9;s10;s13s15;;;s17;s18;s17s18;;s11;s23;s12s13;s14s19s20;s21s22s24;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:-8.9979,-2.5321,0;-8.6605,-1.5907,0;-8.3558,-3.2988,0;;.8707,-.4993,0;-7.6709,-1.4142,0;-7.3662,-3.1222,0;.8707,1.5185,0;0,1.0089,0;1.7371,0,0;-7.0188,-2.1791,0;1.7414,1.0089,0;3.4848,1.0014,0;-.8675,1.5063,0;2.6039,-.5053,0;3.4805,-.0073,0;-3.476,.9934,0;-2.604,-.5065,0;-2.6069,1.4986,0;-1.735,-.0014,0;-3.4701,-.0066,0;-3.4211,-2.417,0;-6.0343,-2.0035,0;-5.0498,-1.8278,0;2.6125,1.5125,0;-1.732,1.0038,0;-4.0654,-1.6522,0;4.3535,1.4968,0;-.8705,2.5063,0;-9.4901,-2.6199,0;-8.9832,-1.2088,0;-8.5266,-3.7687,0;-.4326,-.2506,0;.8712,-.9993,0;-7.5022,-.9435,0;-7.0452,-3.5056,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-3.968,.9042,0;-3.6488,1.4626,0;-2.2819,-.8889,0;-2.925,-.8899,0;-2.9302,1.88,0;-2.2882,1.8838,0;-1.2425,.085,0;-1.5635,-.471,0;-3.9629,.0783,0;-3.0387,-2.0948,0;-3.8034,-2.7392,0;-3.0989,-2.7994,0;-6.1221,-1.5112,0;-5.9465,-2.4957,0;-5.1376,-1.3356,0;-4.962,-2.3201,0;2.614,2.0125,0;

Duplicates CHEMBL106488_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106488_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106488_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106488_p0.sdf

Formula	C₂₄H₂₉N₃O₂
MW	391.51
InChIKey	ANKJWJIXGDRTCM-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	3.4263
PSA	52.65
MR	122.465
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.17895
PM7_Total_Energy_ev	-4489.18052
PM7_Electronic_Energy_ev	-39247.3874
PM7_Dipole_Debye	3.67726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	424.35
PM7_COSMO_Volue_cubic_ang	493.44
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	2.641456915020233
OPENEYE_Name	7-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-3,4-dihydro-1~{H}-quinolin-2-one
SMILES	c1ccc(cc1)CCN(C2CCN(CC2)C(=O)c3ccc4c(c3)NC(=O)CC4)C
Canonical_SMILES	O=C1CCc2c(N1)cc(cc2)C(=O)N1CCC(CC1)N(CCc1ccccc1)C
InChI	1/C24H29N3O2/c1-26(14-11-18-5-3-2-4-6-18)21-12-15-27(16-13-21)24(29)20-8-7-19-9-10-23(28)25-22(19)17-20/h2-8,17,21H,9-16H2,1H3,(H,25,28)/f/h25H
InChI_3D	1S/C24H29N3O2/c1-26(14-11-18-5-3-2-4-6-18)21-12-15-27(16-13-21)24(29)20-8-7-19-9-10-23(28)25-22(19)17-20/h2-8,17,21H,9-16H2,1H3,(H,25,28)
AuxInfo	1/1/N:22,1,2,3,6,7,5,4,15,16,23,17,18,24,19,20,8,11,10,9,21,12,13,14,25,27,26,28,29/E:(3,4)(5,6)(12,13)(15,16)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4d8;s5;d6s7;s8d10;;s9;s10;s13s15;;;s17;s18;s17s18;;s11;s23;s12s13;s14s19s20;s21s22s24;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:-8.9979,-2.5321,0;-8.6605,-1.5907,0;-8.3558,-3.2988,0;;.8707,-.4993,0;-7.6709,-1.4142,0;-7.3662,-3.1222,0;.8707,1.5185,0;0,1.0089,0;1.7371,0,0;-7.0188,-2.1791,0;1.7414,1.0089,0;3.4848,1.0014,0;-.8675,1.5063,0;2.6039,-.5053,0;3.4805,-.0073,0;-3.476,.9934,0;-2.604,-.5065,0;-2.6069,1.4986,0;-1.735,-.0014,0;-3.4701,-.0066,0;-3.4211,-2.417,0;-6.0343,-2.0035,0;-5.0498,-1.8278,0;2.6125,1.5125,0;-1.732,1.0038,0;-4.0654,-1.6522,0;4.3535,1.4968,0;-.8705,2.5063,0;-9.4901,-2.6199,0;-8.9832,-1.2088,0;-8.5266,-3.7687,0;-.4326,-.2506,0;.8712,-.9993,0;-7.5022,-.9435,0;-7.0452,-3.5056,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-3.968,.9042,0;-3.6488,1.4626,0;-2.2819,-.8889,0;-2.925,-.8899,0;-2.9302,1.88,0;-2.2882,1.8838,0;-1.2425,.085,0;-1.5635,-.471,0;-3.9629,.0783,0;-3.0387,-2.0948,0;-3.8034,-2.7392,0;-3.0989,-2.7994,0;-6.1221,-1.5112,0;-5.9465,-2.4957,0;-5.1376,-1.3356,0;-4.962,-2.3201,0;2.614,2.0125,0;
Duplicates	CHEMBL106488_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106488_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106488_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106488_p0.sdf