CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189968_p0_t0 (2532120)

Formula C₁₅H₁₉N₃O

MW 257.33

InChIKey SJMUDIQMFZFLAQ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 1.5636

PSA 39.6

MR 84.275

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.25753

PM7_Total_Energy_ev -2951.61335

PM7_Electronic_Energy_ev -21120.61643

PM7_Dipole_Debye 2.85354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 288.81

PM7_COSMO_Volue_cubic_ang 321.45

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 7.653

PM7_Global_Hardness_ev 3.8265

PM7_Global_Softness_ev 0.2613354240167255

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -0.956625

PM7_Electrophilicity_ev 3.0325762772768847

OPENEYE_Name 3-[(4-methylpiperazin-1-yl)methyl]quinolin-4-ol

SMILES c1ccc2c(c1)c(c(cn2)CN3CCN(CC3)C)O

Canonical_SMILES CN1CCN(CC1)Cc1cnc2c(c1O)cccc2

InChI 1/C15H19N3O/c1-17-6-8-18(9-7-17)11-12-10-16-14-5-3-2-4-13(14)15(12)19/h2-5,10H,6-9,11H2,1H3,(H,16,19)/f/h19H

InChI_3D 1S/C15H19N3O/c1-17-6-8-18(9-7-17)11-12-10-16-14-5-3-2-4-13(14)15(12)19/h2-5,10H,6-9,11H2,1H3,(H,16,19)

AuxInfo 1/1/N:14,1,2,3,4,10,11,12,13,5,15,7,6,8,9,16,17,18,19/E:(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;s6d7;;;s10;s11;;s7;d5s8;s10s11s14;s12s13s15;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;6.9505,-1.0319,0;6.0747,-2.5294,0;6.0829,-.5245,0;5.2071,-2.022,0;7.8053,-2.5367,0;4.3437,-.5122,0;2.6125,1.5125,0;6.9421,-2.0319,0;5.2069,-1.017,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;7.4422,-1.1224,0;7.1246,-.5632,0;5.7515,-2.9109,0;6.3946,-2.9136,0;6.4072,-.1439,0;5.7651,-.1384,0;4.7148,-1.9343,0;5.0343,-2.4912,0;8.0578,-2.1051,0;7.5529,-2.9683,0;8.2369,-2.7891,0;4.5961,-.0805,0;4.0913,-.9438,0;3.0299,-1.7577,0;

Duplicates CHEMBL5189968_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189968_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189968_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189968_p0_t0.sdf

Formula	C₁₅H₁₉N₃O
MW	257.33
InChIKey	SJMUDIQMFZFLAQ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	1.5636
PSA	39.6
MR	84.275
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.25753
PM7_Total_Energy_ev	-2951.61335
PM7_Electronic_Energy_ev	-21120.61643
PM7_Dipole_Debye	2.85354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	288.81
PM7_COSMO_Volue_cubic_ang	321.45
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	7.653
PM7_Global_Hardness_ev	3.8265
PM7_Global_Softness_ev	0.2613354240167255
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-0.956625
PM7_Electrophilicity_ev	3.0325762772768847
OPENEYE_Name	3-[(4-methylpiperazin-1-yl)methyl]quinolin-4-ol
SMILES	c1ccc2c(c1)c(c(cn2)CN3CCN(CC3)C)O
Canonical_SMILES	CN1CCN(CC1)Cc1cnc2c(c1O)cccc2
InChI	1/C15H19N3O/c1-17-6-8-18(9-7-17)11-12-10-16-14-5-3-2-4-13(14)15(12)19/h2-5,10H,6-9,11H2,1H3,(H,16,19)/f/h19H
InChI_3D	1S/C15H19N3O/c1-17-6-8-18(9-7-17)11-12-10-16-14-5-3-2-4-13(14)15(12)19/h2-5,10H,6-9,11H2,1H3,(H,16,19)
AuxInfo	1/1/N:14,1,2,3,4,10,11,12,13,5,15,7,6,8,9,16,17,18,19/E:(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;s6d7;;;s10;s11;;s7;d5s8;s10s11s14;s12s13s15;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;6.9505,-1.0319,0;6.0747,-2.5294,0;6.0829,-.5245,0;5.2071,-2.022,0;7.8053,-2.5367,0;4.3437,-.5122,0;2.6125,1.5125,0;6.9421,-2.0319,0;5.2069,-1.017,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;7.4422,-1.1224,0;7.1246,-.5632,0;5.7515,-2.9109,0;6.3946,-2.9136,0;6.4072,-.1439,0;5.7651,-.1384,0;4.7148,-1.9343,0;5.0343,-2.4912,0;8.0578,-2.1051,0;7.5529,-2.9683,0;8.2369,-2.7891,0;4.5961,-.0805,0;4.0913,-.9438,0;3.0299,-1.7577,0;
Duplicates	CHEMBL5189968_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189968_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189968_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189968_p0_t0.sdf