CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106488_p7 (6846)

Formula C₂₄H₃₀N₃O₂

MW 392.52

InChIKey ANKJWJIXGDRTCM-OJNPHQCONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.0092

PSA 53.85

MR 123.723

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.65292

PM7_Total_Energy_ev -4496.31165

PM7_Electronic_Energy_ev -39531.94004

PM7_Dipole_Debye 19.52518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.041

PM7_LUMO_Energy_ev -3.825

PM7_COSMO_Area_square_ang 426.94

PM7_COSMO_Volue_cubic_ang 497.08

PM7_Electron_Affinity_ev 3.825

PM7_Ionization_Energy_ev 11.041

PM7_Energy_Gap_ev 7.216

PM7_Global_Hardness_ev 3.608

PM7_Global_Softness_ev 0.2771618625277162

PM7_Chemical_Potential_ev -7.433

PM7_Electronigativity_ev 7.433

PM7_Back_Donation_Energy_ev -0.902

PM7_Electrophilicity_ev 7.656525637472284

OPENEYE_Name (~{S})-methyl-[1-(2-oxo-3,4-dihydro-1~{H}-quinoline-7-carbonyl)-4-piperidyl]-(2-phenylethyl)ammonium

SMILES c1ccc(cc1)CC[NH+](C2CCN(CC2)C(=O)c3ccc4c(c3)NC(=O)CC4)C

Canonical_SMILES O=C1CCc2c(N1)cc(cc2)C(=O)N1CCC(CC1)[N@H+](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)/p+1/fC24H30N3O2/h25-26H/q+1

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)/p+1

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:59cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-6.4203,-5.9908,0;-7.0668,-5.2279,0;-5.4353,-5.818,0;;.8707,-.4993,0;-6.7249,-4.2826,0;-5.0934,-4.8728,0;.8707,1.5185,0;0,1.0089,0;1.7371,0,0;-5.7364,-4.1003,0;1.7414,1.0089,0;3.4848,1.0014,0;-1.5181,1.8794,0;2.6039,-.5053,0;3.4805,-.0073,0;-4.1266,1.3665,0;-3.2547,-.1335,0;-3.2576,1.8717,0;-2.3856,.3717,0;-4.1207,.3665,0;-5.6564,-.939,0;-5.3963,-3.1599,0;-5.0561,-2.2195,0;2.6125,1.5125,0;-2.3827,1.3768,0;-4.716,-1.2792,0;4.3535,1.4968,0;-1.5211,2.8794,0;-6.5903,-6.461,0;-7.5589,-5.3164,0;-5.1137,-6.2009,0;-.4326,-.2506,0;.8712,-.9993,0;-7.0482,-3.9012,0;-4.6009,-4.7864,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-4.6186,1.2773,0;-4.2995,1.8357,0;-2.9325,-.5159,0;-3.5757,-.5168,0;-3.5808,2.2531,0;-2.9388,2.2569,0;-1.8931,.458,0;-2.2141,-.098,0;-4.6135,.4514,0;-5.8264,-1.4092,0;-5.4863,-.4688,0;-6.1266,-.7689,0;-5.8665,-2.9898,0;-4.9261,-3.33,0;-5.5263,-2.0495,0;-4.586,-2.3896,0;2.614,2.0125,0;-4.2458,-1.4492,0;

Duplicates CHEMBL106488_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106488_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106488_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106488_p7.sdf

Formula	C₂₄H₃₀N₃O₂
MW	392.52
InChIKey	ANKJWJIXGDRTCM-OJNPHQCONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.0092
PSA	53.85
MR	123.723
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.65292
PM7_Total_Energy_ev	-4496.31165
PM7_Electronic_Energy_ev	-39531.94004
PM7_Dipole_Debye	19.52518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.041
PM7_LUMO_Energy_ev	-3.825
PM7_COSMO_Area_square_ang	426.94
PM7_COSMO_Volue_cubic_ang	497.08
PM7_Electron_Affinity_ev	3.825
PM7_Ionization_Energy_ev	11.041
PM7_Energy_Gap_ev	7.216
PM7_Global_Hardness_ev	3.608
PM7_Global_Softness_ev	0.2771618625277162
PM7_Chemical_Potential_ev	-7.433
PM7_Electronigativity_ev	7.433
PM7_Back_Donation_Energy_ev	-0.902
PM7_Electrophilicity_ev	7.656525637472284
OPENEYE_Name	(~{S})-methyl-[1-(2-oxo-3,4-dihydro-1~{H}-quinoline-7-carbonyl)-4-piperidyl]-(2-phenylethyl)ammonium
SMILES	c1ccc(cc1)CC[NH+](C2CCN(CC2)C(=O)c3ccc4c(c3)NC(=O)CC4)C
Canonical_SMILES	O=C1CCc2c(N1)cc(cc2)C(=O)N1CCC(CC1)[N@H+](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)/p+1/fC24H30N3O2/h25-26H/q+1
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)/p+1
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:59cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-6.4203,-5.9908,0;-7.0668,-5.2279,0;-5.4353,-5.818,0;;.8707,-.4993,0;-6.7249,-4.2826,0;-5.0934,-4.8728,0;.8707,1.5185,0;0,1.0089,0;1.7371,0,0;-5.7364,-4.1003,0;1.7414,1.0089,0;3.4848,1.0014,0;-1.5181,1.8794,0;2.6039,-.5053,0;3.4805,-.0073,0;-4.1266,1.3665,0;-3.2547,-.1335,0;-3.2576,1.8717,0;-2.3856,.3717,0;-4.1207,.3665,0;-5.6564,-.939,0;-5.3963,-3.1599,0;-5.0561,-2.2195,0;2.6125,1.5125,0;-2.3827,1.3768,0;-4.716,-1.2792,0;4.3535,1.4968,0;-1.5211,2.8794,0;-6.5903,-6.461,0;-7.5589,-5.3164,0;-5.1137,-6.2009,0;-.4326,-.2506,0;.8712,-.9993,0;-7.0482,-3.9012,0;-4.6009,-4.7864,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-4.6186,1.2773,0;-4.2995,1.8357,0;-2.9325,-.5159,0;-3.5757,-.5168,0;-3.5808,2.2531,0;-2.9388,2.2569,0;-1.8931,.458,0;-2.2141,-.098,0;-4.6135,.4514,0;-5.8264,-1.4092,0;-5.4863,-.4688,0;-6.1266,-.7689,0;-5.8665,-2.9898,0;-4.9261,-3.33,0;-5.5263,-2.0495,0;-4.586,-2.3896,0;2.614,2.0125,0;-4.2458,-1.4492,0;
Duplicates	CHEMBL106488_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106488_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106488_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106488_p7.sdf