CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189772_p0 (2531888)

Formula C₂₁H₂₉N₃O₂

MW 355.48

InChIKey HBNDMCFHWUOREA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.7112

PSA 37.83

MR 112.908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.97748

PM7_Total_Energy_ev -4118.45158

PM7_Electronic_Energy_ev -34924.54554

PM7_Dipole_Debye 2.73169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.044

PM7_LUMO_Energy_ev -0.54

PM7_COSMO_Area_square_ang 393.02

PM7_COSMO_Volue_cubic_ang 452.14

PM7_Electron_Affinity_ev 0.54

PM7_Ionization_Energy_ev 8.044

PM7_Energy_Gap_ev 7.504

PM7_Global_Hardness_ev 3.752

PM7_Global_Softness_ev 0.26652452025586354

PM7_Chemical_Potential_ev -4.292

PM7_Electronigativity_ev 4.292

PM7_Back_Donation_Energy_ev -0.938

PM7_Electrophilicity_ev 2.454859275053305

OPENEYE_Name 6-methoxy-4-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinoline

SMILES c1cnc2cc(c(cc2c1N3CCCC3)OC)OCCCN4CCCC4

Canonical_SMILES COc1cc2c(cc1OCCCN1CCCC1)nccc2N1CCCC1

InChI 1/C21H29N3O2/c1-25-20-15-17-18(22-8-7-19(17)24-12-4-5-13-24)16-21(20)26-14-6-11-23-9-2-3-10-23/h7-8,15-16H,2-6,9-14H2,1H3

InChI_3D 1S/C21H29N3O2/c1-25-20-15-17-18(22-8-7-19(17)24-12-4-5-13-24)16-21(20)26-14-6-11-23-9-2-3-10-23/h7-8,15-16H,2-6,9-14H2,1H3

AuxInfo 1/0/N:18,12,13,10,11,19,1,4,16,17,20,14,15,21,2,3,5,6,7,8,9,22,24,23,25,26/E:(2,3)(4,5)(9,10)(12,13)/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s3s5;s1d5;d2;d3s8;;s10;;s12;s10;s11;s12;s13;;;s19;s19;s4d6;s7s14s15;s16s17s20;s8s18;s9s21;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;;0,1.0089,0;2.0824,-3.7943,0;3.0839,-3.8014,0;-5.9115,-.8438,0;-5.4095,-1.7104,0;1.7827,-2.8403,0;3.4024,-2.8518,0;-5.2415,-.1015,0;-4.4296,-1.5031,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;2.5941,-2.2553,0;-4.3257,-.5039,0;-.8653,-.5013,0;-.8675,1.5063,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;2.1307,-4.2919,0;1.5924,-3.8939,0;3.572,-3.9096,0;3.0277,-4.2982,0;-6.3159,-1.1379,0;-6.246,-.4721,0;-5.2551,-2.1859,0;-5.8662,-1.914,0;1.3243,-3.0402,0;1.5351,-2.4059,0;3.656,-2.4209,0;3.8574,-3.0592,0;-5.6463,.1921,0;-4.9928,.3322,0;-3.9296,-1.5029,0;-4.3775,-2.0004,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;

Duplicates CHEMBL5189772_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189772_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189772_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189772_p0.sdf

Formula	C₂₁H₂₉N₃O₂
MW	355.48
InChIKey	HBNDMCFHWUOREA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.7112
PSA	37.83
MR	112.908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.97748
PM7_Total_Energy_ev	-4118.45158
PM7_Electronic_Energy_ev	-34924.54554
PM7_Dipole_Debye	2.73169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.044
PM7_LUMO_Energy_ev	-0.54
PM7_COSMO_Area_square_ang	393.02
PM7_COSMO_Volue_cubic_ang	452.14
PM7_Electron_Affinity_ev	0.54
PM7_Ionization_Energy_ev	8.044
PM7_Energy_Gap_ev	7.504
PM7_Global_Hardness_ev	3.752
PM7_Global_Softness_ev	0.26652452025586354
PM7_Chemical_Potential_ev	-4.292
PM7_Electronigativity_ev	4.292
PM7_Back_Donation_Energy_ev	-0.938
PM7_Electrophilicity_ev	2.454859275053305
OPENEYE_Name	6-methoxy-4-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinoline
SMILES	c1cnc2cc(c(cc2c1N3CCCC3)OC)OCCCN4CCCC4
Canonical_SMILES	COc1cc2c(cc1OCCCN1CCCC1)nccc2N1CCCC1
InChI	1/C21H29N3O2/c1-25-20-15-17-18(22-8-7-19(17)24-12-4-5-13-24)16-21(20)26-14-6-11-23-9-2-3-10-23/h7-8,15-16H,2-6,9-14H2,1H3
InChI_3D	1S/C21H29N3O2/c1-25-20-15-17-18(22-8-7-19(17)24-12-4-5-13-24)16-21(20)26-14-6-11-23-9-2-3-10-23/h7-8,15-16H,2-6,9-14H2,1H3
AuxInfo	1/0/N:18,12,13,10,11,19,1,4,16,17,20,14,15,21,2,3,5,6,7,8,9,22,24,23,25,26/E:(2,3)(4,5)(9,10)(12,13)/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s3s5;s1d5;d2;d3s8;;s10;;s12;s10;s11;s12;s13;;;s19;s19;s4d6;s7s14s15;s16s17s20;s8s18;s9s21;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;;0,1.0089,0;2.0824,-3.7943,0;3.0839,-3.8014,0;-5.9115,-.8438,0;-5.4095,-1.7104,0;1.7827,-2.8403,0;3.4024,-2.8518,0;-5.2415,-.1015,0;-4.4296,-1.5031,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;2.5941,-2.2553,0;-4.3257,-.5039,0;-.8653,-.5013,0;-.8675,1.5063,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;2.1307,-4.2919,0;1.5924,-3.8939,0;3.572,-3.9096,0;3.0277,-4.2982,0;-6.3159,-1.1379,0;-6.246,-.4721,0;-5.2551,-2.1859,0;-5.8662,-1.914,0;1.3243,-3.0402,0;1.5351,-2.4059,0;3.656,-2.4209,0;3.8574,-3.0592,0;-5.6463,.1921,0;-4.9928,.3322,0;-3.9296,-1.5029,0;-4.3775,-2.0004,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;
Duplicates	CHEMBL5189772_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189772_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189772_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189772_p0.sdf