CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199280_p0 (2542239)

Formula C₂₁H₂₈N₄O₃

MW 384.48

InChIKey XXEWGJVCAKGXAA-MRSUPTMINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 2.7328

PSA 80.92

MR 115.815

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.94291

PM7_Total_Energy_ev -4585.84998

PM7_Electronic_Energy_ev -38212.03391

PM7_Dipole_Debye 5.64009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.202

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 416.27

PM7_COSMO_Volue_cubic_ang 470.35

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 8.202

PM7_Energy_Gap_ev 7.582

PM7_Global_Hardness_ev 3.791

PM7_Global_Softness_ev 0.2637826431020839

PM7_Chemical_Potential_ev -4.411

PM7_Electronigativity_ev 4.411

PM7_Back_Donation_Energy_ev -0.94775

PM7_Electrophilicity_ev 2.5661990240042205

OPENEYE_Name 1-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-4-quinolyl]azetidine-3-carboxamide

SMILES c1cnc2cc(c(cc2c1N3CC(C3)C(=O)N)OC)OCCCN4CCCC4

Canonical_SMILES COc1cc2c(ccnc2cc1OCCCN1CCCC1)N1CC(C1)C(=O)N

InChI 1/C21H28N4O3/c1-27-19-11-16-17(12-20(19)28-10-4-9-24-7-2-3-8-24)23-6-5-18(16)25-13-15(14-25)21(22)26/h5-6,11-12,15H,2-4,7-10,13-14H2,1H3,(H2,22,26)/f/h22H2

InChI_3D 1S/C21H28N4O3/c1-27-19-11-16-17(12-20(19)28-10-4-9-24-7-2-3-8-24)23-6-5-18(16)25-13-15(14-25)21(22)26/h5-6,11-12,15H,2-4,7-10,13-14H2,1H3,(H2,22,26)

AuxInfo 1/1/N:18,11,12,19,1,4,13,14,20,21,2,3,15,16,17,5,6,7,8,9,10,25,22,24,23,26,27,28/E:(2,3)(7,8)(13,14)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s3s5;s1d5;d2;d3s8;;;s11;s11;s12;;;s10s15s16;;;s19;s19;s4d6;s7s15s16;s13s14s20;s10;d10;s8s18;s9s21;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s25;/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;3.2936,-3.6304,0;-5.9115,-.8438,0;-5.4095,-1.7104,0;-5.2415,-.1015,0;-4.4296,-1.5031,0;1.8873,-2.2084,0;3.3014,-2.2163,0;2.5904,-2.9194,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;2.5983,-1.5053,0;-4.3257,-.5039,0;3.0294,-4.5949,0;4.2609,-3.377,0;-.8653,-.5013,0;-.8675,1.5063,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-6.3159,-1.1379,0;-6.246,-.4721,0;-5.2551,-2.1859,0;-5.8662,-1.914,0;-5.6463,.1921,0;-4.9928,.3322,0;-3.9296,-1.5029,0;-4.3775,-2.0004,0;1.5318,-2.56,0;1.5358,-1.8529,0;3.6569,-1.8647,0;3.653,-2.5718,0;2.2349,-3.2709,0;-.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;3.381,-4.9504,0;2.5457,-4.7216,0;

Duplicates CHEMBL5199280_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199280_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199280_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199280_p0.sdf

Formula	C₂₁H₂₈N₄O₃
MW	384.48
InChIKey	XXEWGJVCAKGXAA-MRSUPTMINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	2.7328
PSA	80.92
MR	115.815
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.94291
PM7_Total_Energy_ev	-4585.84998
PM7_Electronic_Energy_ev	-38212.03391
PM7_Dipole_Debye	5.64009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.202
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	416.27
PM7_COSMO_Volue_cubic_ang	470.35
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	8.202
PM7_Energy_Gap_ev	7.582
PM7_Global_Hardness_ev	3.791
PM7_Global_Softness_ev	0.2637826431020839
PM7_Chemical_Potential_ev	-4.411
PM7_Electronigativity_ev	4.411
PM7_Back_Donation_Energy_ev	-0.94775
PM7_Electrophilicity_ev	2.5661990240042205
OPENEYE_Name	1-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-4-quinolyl]azetidine-3-carboxamide
SMILES	c1cnc2cc(c(cc2c1N3CC(C3)C(=O)N)OC)OCCCN4CCCC4
Canonical_SMILES	COc1cc2c(ccnc2cc1OCCCN1CCCC1)N1CC(C1)C(=O)N
InChI	1/C21H28N4O3/c1-27-19-11-16-17(12-20(19)28-10-4-9-24-7-2-3-8-24)23-6-5-18(16)25-13-15(14-25)21(22)26/h5-6,11-12,15H,2-4,7-10,13-14H2,1H3,(H2,22,26)/f/h22H2
InChI_3D	1S/C21H28N4O3/c1-27-19-11-16-17(12-20(19)28-10-4-9-24-7-2-3-8-24)23-6-5-18(16)25-13-15(14-25)21(22)26/h5-6,11-12,15H,2-4,7-10,13-14H2,1H3,(H2,22,26)
AuxInfo	1/1/N:18,11,12,19,1,4,13,14,20,21,2,3,15,16,17,5,6,7,8,9,10,25,22,24,23,26,27,28/E:(2,3)(7,8)(13,14)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s3s5;s1d5;d2;d3s8;;;s11;s11;s12;;;s10s15s16;;;s19;s19;s4d6;s7s15s16;s13s14s20;s10;d10;s8s18;s9s21;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s25;/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;3.2936,-3.6304,0;-5.9115,-.8438,0;-5.4095,-1.7104,0;-5.2415,-.1015,0;-4.4296,-1.5031,0;1.8873,-2.2084,0;3.3014,-2.2163,0;2.5904,-2.9194,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;2.5983,-1.5053,0;-4.3257,-.5039,0;3.0294,-4.5949,0;4.2609,-3.377,0;-.8653,-.5013,0;-.8675,1.5063,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-6.3159,-1.1379,0;-6.246,-.4721,0;-5.2551,-2.1859,0;-5.8662,-1.914,0;-5.6463,.1921,0;-4.9928,.3322,0;-3.9296,-1.5029,0;-4.3775,-2.0004,0;1.5318,-2.56,0;1.5358,-1.8529,0;3.6569,-1.8647,0;3.653,-2.5718,0;2.2349,-3.2709,0;-.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;3.381,-4.9504,0;2.5457,-4.7216,0;
Duplicates	CHEMBL5199280_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199280_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199280_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199280_p0.sdf