CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187766_p0 (2529704)

Formula C₁₉H₂₈N₄O₂

MW 344.46

InChIKey NDKARMJRFVQCIS-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 3.1899

PSA 72.64

MR 105.086

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.26182

PM7_Total_Energy_ev -4045.80889

PM7_Electronic_Energy_ev -32748.91891

PM7_Dipole_Debye 2.21571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.097

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 389.77

PM7_COSMO_Volue_cubic_ang 434.9

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 8.097

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -4.2855

PM7_Electronigativity_ev 4.2855

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 2.409223435655254

OPENEYE_Name ~{N}'-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-4-quinolyl]ethane-1,2-diamine

SMILES c1cnc2cc(c(cc2c1NCCN)OC)OCCCN3CCCC3

Canonical_SMILES NCCNc1ccnc2c1cc(OC)c(c2)OCCCN1CCCC1

InChI 1/C19H28N4O2/c1-24-18-13-15-16(22-8-6-20)5-7-21-17(15)14-19(18)25-12-4-11-23-9-2-3-10-23/h5,7,13-14H,2-4,6,8-12,20H2,1H3,(H,21,22)/f/h22H

InChI_3D 1S/C19H28N4O2/c1-24-18-13-15-16(22-8-6-20)5-7-21-17(15)14-19(18)25-12-4-11-23-9-2-3-10-23/h5,7,13-14H,2-4,6,8-12,20H2,1H3,(H,21,22)

AuxInfo 1/1/N:14,10,11,15,1,17,4,18,12,13,16,19,2,3,5,7,6,8,9,22,20,23,21,24,25/E:(2,3)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s3s5;s1d5;d2;d3s8;;s10;s10;s11;;;s15;;s17;s15;s4d6;s12s13s16;s17;s7s18;s8s14;s9s19;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s23;/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;-5.9115,-.8438,0;-5.4095,-1.7104,0;-5.2415,-.1015,0;-4.4296,-1.5031,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;4.3248,-2.5149,0;3.4615,-2.0101,0;-1.732,1.0038,0;2.6125,1.5125,0;-4.3257,-.5039,0;5.188,-3.0197,0;2.5983,-1.5053,0;-.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;-.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;4.5772,-2.0833,0;4.0724,-2.9465,0;3.2091,-2.4417,0;3.714,-1.5785,0;-1.9833,1.436,0;-1.4808,.5715,0;5.6224,-2.7722,0;5.1852,-3.5197,0;2.1639,-1.7529,0;

Duplicates CHEMBL5187766_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187766_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187766_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187766_p0.sdf

Formula	C₁₉H₂₈N₄O₂
MW	344.46
InChIKey	NDKARMJRFVQCIS-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	3.1899
PSA	72.64
MR	105.086
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.26182
PM7_Total_Energy_ev	-4045.80889
PM7_Electronic_Energy_ev	-32748.91891
PM7_Dipole_Debye	2.21571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.097
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	389.77
PM7_COSMO_Volue_cubic_ang	434.9
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	8.097
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-4.2855
PM7_Electronigativity_ev	4.2855
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	2.409223435655254
OPENEYE_Name	~{N}'-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-4-quinolyl]ethane-1,2-diamine
SMILES	c1cnc2cc(c(cc2c1NCCN)OC)OCCCN3CCCC3
Canonical_SMILES	NCCNc1ccnc2c1cc(OC)c(c2)OCCCN1CCCC1
InChI	1/C19H28N4O2/c1-24-18-13-15-16(22-8-6-20)5-7-21-17(15)14-19(18)25-12-4-11-23-9-2-3-10-23/h5,7,13-14H,2-4,6,8-12,20H2,1H3,(H,21,22)/f/h22H
InChI_3D	1S/C19H28N4O2/c1-24-18-13-15-16(22-8-6-20)5-7-21-17(15)14-19(18)25-12-4-11-23-9-2-3-10-23/h5,7,13-14H,2-4,6,8-12,20H2,1H3,(H,21,22)
AuxInfo	1/1/N:14,10,11,15,1,17,4,18,12,13,16,19,2,3,5,7,6,8,9,22,20,23,21,24,25/E:(2,3)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s3s5;s1d5;d2;d3s8;;s10;s10;s11;;;s15;;s17;s15;s4d6;s12s13s16;s17;s7s18;s8s14;s9s19;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s23;/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;-5.9115,-.8438,0;-5.4095,-1.7104,0;-5.2415,-.1015,0;-4.4296,-1.5031,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;4.3248,-2.5149,0;3.4615,-2.0101,0;-1.732,1.0038,0;2.6125,1.5125,0;-4.3257,-.5039,0;5.188,-3.0197,0;2.5983,-1.5053,0;-.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;-.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;4.5772,-2.0833,0;4.0724,-2.9465,0;3.2091,-2.4417,0;3.714,-1.5785,0;-1.9833,1.436,0;-1.4808,.5715,0;5.6224,-2.7722,0;5.1852,-3.5197,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5187766_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187766_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187766_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187766_p0.sdf