CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2674_p7 (755)

Formula C₂₀H₂₃ClN₃O

MW 356.87

InChIKey OVCDSSHSILBFBN-JRKKYPHHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.8351

PSA 49.59

MR 106.667

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.83979

PM7_Total_Energy_ev -3881.12766

PM7_Electronic_Energy_ev -30989.4306

PM7_Dipole_Debye 21.91071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.983

PM7_LUMO_Energy_ev -3.782

PM7_COSMO_Area_square_ang 379.5

PM7_COSMO_Volue_cubic_ang 431.16

PM7_Electron_Affinity_ev 3.782

PM7_Ionization_Energy_ev 10.983

PM7_Energy_Gap_ev 7.201

PM7_Global_Hardness_ev 3.6005

PM7_Global_Softness_ev 0.2777392028884877

PM7_Chemical_Potential_ev -7.3825

PM7_Electronigativity_ev 7.3825

PM7_Back_Donation_Energy_ev -0.900125

PM7_Electrophilicity_ev 7.5685746771281766

OPENEYE_Name [5-[(7-chloro-4-quinolyl)amino]-2-hydroxy-phenyl]methyl-diethyl-ammonium

SMILES c1cc(cc2c1c(ccn2)Nc3ccc(c(c3)C[NH+](CC)CC)O)Cl

Canonical_SMILES CC[NH+](Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC

InChI 1/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)/p+1/fC20H23ClN3O/h23-24H/q+1

InChI_3D 1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)/p+1

AuxInfo 1/1/N:16,17,19,20,4,2,1,3,5,8,6,7,18,10,15,12,9,13,11,14,25,21,22,23,24/E:(1,2)(3,4)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;d5;s1;s6;s7s9;s2d6;s5d9;s3d10;s4d7;;;s10;s16;s17;s8d11;s12s13;s18s19s20;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;s23;/rC:.8707,-.4993,0;4.9764,-1.891,0;5.8441,-2.3985,0;;3.4805,-.0073,0;4.1005,-3.3887,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;4.9682,-3.8962,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8444,-3.4036,0;0,1.0089,0;6.9511,-5.9131,0;2.9512,-5.879,0;4.9597,-4.8961,0;5.9511,-5.9046,0;3.9512,-5.8876,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.9511,-5.8961,0;6.7076,-3.9084,0;-.8675,1.5063,0;.8712,-.9993,0;4.9784,-1.391,0;6.2777,-2.1496,0;-.4326,-.2506,0;3.9121,-.2597,0;3.6657,-3.6357,0;.8707,2.0185,0;3.9191,1.2491,0;6.9553,-5.4132,0;6.9468,-6.4131,0;7.4511,-5.9174,0;2.947,-6.379,0;2.9555,-5.3791,0;2.4512,-5.8748,0;5.4597,-4.9004,0;4.4597,-4.8919,0;5.9468,-6.4046,0;5.9554,-5.4046,0;3.9554,-5.3876,0;3.9469,-6.3875,0;2.1639,-1.7529,0;7.142,-3.6609,0;4.9469,-6.3961,0;

Duplicates ChEBI2674_p7;ChEBI50652_m1_p7;ChEBI131327

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2674_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2674_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2674_p7.sdf

Formula	C₂₀H₂₃ClN₃O
MW	356.87
InChIKey	OVCDSSHSILBFBN-JRKKYPHHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.8351
PSA	49.59
MR	106.667
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.83979
PM7_Total_Energy_ev	-3881.12766
PM7_Electronic_Energy_ev	-30989.4306
PM7_Dipole_Debye	21.91071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.983
PM7_LUMO_Energy_ev	-3.782
PM7_COSMO_Area_square_ang	379.5
PM7_COSMO_Volue_cubic_ang	431.16
PM7_Electron_Affinity_ev	3.782
PM7_Ionization_Energy_ev	10.983
PM7_Energy_Gap_ev	7.201
PM7_Global_Hardness_ev	3.6005
PM7_Global_Softness_ev	0.2777392028884877
PM7_Chemical_Potential_ev	-7.3825
PM7_Electronigativity_ev	7.3825
PM7_Back_Donation_Energy_ev	-0.900125
PM7_Electrophilicity_ev	7.5685746771281766
OPENEYE_Name	[5-[(7-chloro-4-quinolyl)amino]-2-hydroxy-phenyl]methyl-diethyl-ammonium
SMILES	c1cc(cc2c1c(ccn2)Nc3ccc(c(c3)C[NH+](CC)CC)O)Cl
Canonical_SMILES	CC[NH+](Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC
InChI	1/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)/p+1/fC20H23ClN3O/h23-24H/q+1
InChI_3D	1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)/p+1
AuxInfo	1/1/N:16,17,19,20,4,2,1,3,5,8,6,7,18,10,15,12,9,13,11,14,25,21,22,23,24/E:(1,2)(3,4)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;d5;s1;s6;s7s9;s2d6;s5d9;s3d10;s4d7;;;s10;s16;s17;s8d11;s12s13;s18s19s20;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;s23;/rC:.8707,-.4993,0;4.9764,-1.891,0;5.8441,-2.3985,0;;3.4805,-.0073,0;4.1005,-3.3887,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;4.9682,-3.8962,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8444,-3.4036,0;0,1.0089,0;6.9511,-5.9131,0;2.9512,-5.879,0;4.9597,-4.8961,0;5.9511,-5.9046,0;3.9512,-5.8876,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.9511,-5.8961,0;6.7076,-3.9084,0;-.8675,1.5063,0;.8712,-.9993,0;4.9784,-1.391,0;6.2777,-2.1496,0;-.4326,-.2506,0;3.9121,-.2597,0;3.6657,-3.6357,0;.8707,2.0185,0;3.9191,1.2491,0;6.9553,-5.4132,0;6.9468,-6.4131,0;7.4511,-5.9174,0;2.947,-6.379,0;2.9555,-5.3791,0;2.4512,-5.8748,0;5.4597,-4.9004,0;4.4597,-4.8919,0;5.9468,-6.4046,0;5.9554,-5.4046,0;3.9554,-5.3876,0;3.9469,-6.3875,0;2.1639,-1.7529,0;7.142,-3.6609,0;4.9469,-6.3961,0;
Duplicates	ChEBI2674_p7;ChEBI50652_m1_p7;ChEBI131327
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2674_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2674_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2674_p7.sdf