CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01611_s0_p0 (1841)

Formula C₁₈H₂₆ClN₃O

MW 335.88

InChIKey XXSMGPRMXLTPCZ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.856

PSA 48.39

MR 98.5725

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.35384

PM7_Total_Energy_ev -3682.42206

PM7_Electronic_Energy_ev -30896.16979

PM7_Dipole_Debye 8.32411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 342.72

PM7_COSMO_Volue_cubic_ang 424.57

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 3.0059823205866945

OPENEYE_Name 2-[[(4~{R})-4-[(7-chloro-4-quinolyl)amino]pentyl]-ethyl-amino]ethanol

SMILES c1cc(cc2c1c(ccn2)NC(C)CCCN(CC)CCO)Cl

Canonical_SMILES OCCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC

InChI 1/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/f/h21H

InChI_3D 1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/t14-/m1/s1

AuxInfo 1/1/N:10,11,14,12,13,2,1,3,5,15,16,17,4,18,9,6,8,7,23,19,20,21,22/F:m/rA:49cCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s4s6;s3d6;s2d4;;;;s12;s10;s12;;s16;s11s13;s5d7;s8s18;s14s15s16;s17;s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s22;/rC:.8707,-.4993,0;;3.4805,-.0073,0;.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;2.4326,-7.2006,0;4.3248,-2.5149,0;2.4519,-3.7366,0;2.9567,-2.8733,0;1.9374,-6.3318,0;1.9471,-4.5998,0;.4423,-5.4574,0;-.5577,-5.4518,0;3.4615,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;1.4423,-5.463,0;-1.5577,-5.4463,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;2.867,-6.953,0;1.9982,-7.4482,0;2.6802,-7.635,0;4.0724,-2.9465,0;4.5772,-2.0833,0;4.7564,-2.7673,0;2.0203,-3.4841,0;2.8835,-3.989,0;3.3883,-3.1257,0;2.5251,-2.6209,0;2.3718,-6.0842,0;1.503,-6.5794,0;1.5155,-4.3474,0;2.3787,-4.8522,0;.4395,-5.9574,0;.4451,-4.9574,0;-.5549,-4.9519,0;-.5605,-5.9518,0;3.714,-1.5785,0;2.1639,-1.7529,0;-1.8053,-5.0119,0;

Duplicates DB01611_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01611_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01611_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01611_s0_p0.sdf

Formula	C₁₈H₂₆ClN₃O
MW	335.88
InChIKey	XXSMGPRMXLTPCZ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.856
PSA	48.39
MR	98.5725
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.35384
PM7_Total_Energy_ev	-3682.42206
PM7_Electronic_Energy_ev	-30896.16979
PM7_Dipole_Debye	8.32411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	342.72
PM7_COSMO_Volue_cubic_ang	424.57
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	3.0059823205866945
OPENEYE_Name	2-[[(4~{R})-4-[(7-chloro-4-quinolyl)amino]pentyl]-ethyl-amino]ethanol
SMILES	c1cc(cc2c1c(ccn2)NC(C)CCCN(CC)CCO)Cl
Canonical_SMILES	OCCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC
InChI	1/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/f/h21H
InChI_3D	1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/t14-/m1/s1
AuxInfo	1/1/N:10,11,14,12,13,2,1,3,5,15,16,17,4,18,9,6,8,7,23,19,20,21,22/F:m/rA:49cCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s4s6;s3d6;s2d4;;;;s12;s10;s12;;s16;s11s13;s5d7;s8s18;s14s15s16;s17;s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s22;/rC:.8707,-.4993,0;;3.4805,-.0073,0;.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;2.4326,-7.2006,0;4.3248,-2.5149,0;2.4519,-3.7366,0;2.9567,-2.8733,0;1.9374,-6.3318,0;1.9471,-4.5998,0;.4423,-5.4574,0;-.5577,-5.4518,0;3.4615,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;1.4423,-5.463,0;-1.5577,-5.4463,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;2.867,-6.953,0;1.9982,-7.4482,0;2.6802,-7.635,0;4.0724,-2.9465,0;4.5772,-2.0833,0;4.7564,-2.7673,0;2.0203,-3.4841,0;2.8835,-3.989,0;3.3883,-3.1257,0;2.5251,-2.6209,0;2.3718,-6.0842,0;1.503,-6.5794,0;1.5155,-4.3474,0;2.3787,-4.8522,0;.4395,-5.9574,0;.4451,-4.9574,0;-.5549,-4.9519,0;-.5605,-5.9518,0;3.714,-1.5785,0;2.1639,-1.7529,0;-1.8053,-5.0119,0;
Duplicates	DB01611_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01611_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01611_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01611_s0_p0.sdf