CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188113_p0 (2530057)

Formula C₁₉H₂₅N₃O₂

MW 327.43

InChIKey DBHZQSHREXRVMR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.5266

PSA 46.62

MR 98.1647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.17987

PM7_Total_Energy_ev -3817.93145

PM7_Electronic_Energy_ev -29631.24586

PM7_Dipole_Debye 4.01063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 366.28

PM7_COSMO_Volue_cubic_ang 410.55

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -4.8505

PM7_Electronigativity_ev 4.8505

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 3.0471895156067865

OPENEYE_Name 1-(6-methoxy-3-quinolyl)-~{N}-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]methanamine

SMILES c1cc(cc2c1ncc(c2)CNCC3(COC3)N4CCCC4)OC

Canonical_SMILES COc1ccc2c(c1)cc(cn2)CNCC1(COC1)N1CCCC1

InChI 1/C19H25N3O2/c1-23-17-4-5-18-16(9-17)8-15(11-21-18)10-20-12-19(13-24-14-19)22-6-2-3-7-22/h4-5,8-9,11,20H,2-3,6-7,10,12-14H2,1H3

InChI_3D 1S/C19H25N3O2/c1-23-17-4-5-18-16(9-17)8-15(11-21-18)10-20-12-19(13-24-14-19)22-6-2-3-7-22/h4-5,8-9,11,20H,2-3,6-7,10,12-14H2,1H3

AuxInfo 1/0/N:17,10,11,2,1,12,13,3,4,18,5,19,14,15,7,6,9,8,16,22,20,21,24,23/E:(2,3)(6,7)(13,14)/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3d5;s1s6;s2d4;;s10;s10;s11;;;s14s15;;s7;s16;s5d8;s12s13s16;s18s19;s14s15;s9s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s22;/rC:.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;;5.7518,3.0824,0;4.8809,2.5878,0;6.4883,2.4061,0;5.0798,1.6062,0;7.8133,.4683,0;7.4396,-.8955,0;6.9445,-.0267,0;-1.732,-.0025,0;4.3437,-.5122,0;6.0757,-.5219,0;2.6125,1.5125,0;6.0781,1.4937,0;5.2069,-1.017,0;8.3084,-.4004,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;3.9191,1.2491,0;5.4612,3.4892,0;6.1263,3.4136,0;4.4041,2.4375,0;4.6812,3.0462,0;6.7854,2.8083,0;6.9199,2.1536,0;5.0757,1.1062,0;4.5821,1.5584,0;7.5657,.9028,0;8.2477,.7159,0;7.6872,-1.3299,0;7.0052,-1.1431,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;4.5961,-.0805,0;4.0913,-.9438,0;6.3233,-.9563,0;5.8282,-.0875,0;5.2041,-1.517,0;

Duplicates CHEMBL5188113_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188113_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188113_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188113_p0.sdf

Formula	C₁₉H₂₅N₃O₂
MW	327.43
InChIKey	DBHZQSHREXRVMR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.5266
PSA	46.62
MR	98.1647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.17987
PM7_Total_Energy_ev	-3817.93145
PM7_Electronic_Energy_ev	-29631.24586
PM7_Dipole_Debye	4.01063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	366.28
PM7_COSMO_Volue_cubic_ang	410.55
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-4.8505
PM7_Electronigativity_ev	4.8505
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	3.0471895156067865
OPENEYE_Name	1-(6-methoxy-3-quinolyl)-~{N}-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]methanamine
SMILES	c1cc(cc2c1ncc(c2)CNCC3(COC3)N4CCCC4)OC
Canonical_SMILES	COc1ccc2c(c1)cc(cn2)CNCC1(COC1)N1CCCC1
InChI	1/C19H25N3O2/c1-23-17-4-5-18-16(9-17)8-15(11-21-18)10-20-12-19(13-24-14-19)22-6-2-3-7-22/h4-5,8-9,11,20H,2-3,6-7,10,12-14H2,1H3
InChI_3D	1S/C19H25N3O2/c1-23-17-4-5-18-16(9-17)8-15(11-21-18)10-20-12-19(13-24-14-19)22-6-2-3-7-22/h4-5,8-9,11,20H,2-3,6-7,10,12-14H2,1H3
AuxInfo	1/0/N:17,10,11,2,1,12,13,3,4,18,5,19,14,15,7,6,9,8,16,22,20,21,24,23/E:(2,3)(6,7)(13,14)/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3d5;s1s6;s2d4;;s10;s10;s11;;;s14s15;;s7;s16;s5d8;s12s13s16;s18s19;s14s15;s9s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s22;/rC:.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;;5.7518,3.0824,0;4.8809,2.5878,0;6.4883,2.4061,0;5.0798,1.6062,0;7.8133,.4683,0;7.4396,-.8955,0;6.9445,-.0267,0;-1.732,-.0025,0;4.3437,-.5122,0;6.0757,-.5219,0;2.6125,1.5125,0;6.0781,1.4937,0;5.2069,-1.017,0;8.3084,-.4004,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;3.9191,1.2491,0;5.4612,3.4892,0;6.1263,3.4136,0;4.4041,2.4375,0;4.6812,3.0462,0;6.7854,2.8083,0;6.9199,2.1536,0;5.0757,1.1062,0;4.5821,1.5584,0;7.5657,.9028,0;8.2477,.7159,0;7.6872,-1.3299,0;7.0052,-1.1431,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;4.5961,-.0805,0;4.0913,-.9438,0;6.3233,-.9563,0;5.8282,-.0875,0;5.2041,-1.517,0;
Duplicates	CHEMBL5188113_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188113_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188113_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188113_p0.sdf