CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193219_p7 (2535699)

Formula C₁₉H₃₃N₂O₂

MW 321.48

InChIKey RKADKEHBJDGLDD-CXGXWEFFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.1537

PSA 60.31

MR 104.812

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.4427

PM7_Total_Energy_ev -3736.23002

PM7_Electronic_Energy_ev -28781.01889

PM7_Dipole_Debye 29.96347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.438

PM7_LUMO_Energy_ev -3.729

PM7_COSMO_Area_square_ang 400.65

PM7_COSMO_Volue_cubic_ang 438.35

PM7_Electron_Affinity_ev 3.729

PM7_Ionization_Energy_ev 11.438

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -7.5835

PM7_Electronigativity_ev 7.5835

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 7.460043098975223

OPENEYE_Name 5-(8-hydroxyoctyl)-2-(piperazin-4-ium-1-ylmethyl)phenol

SMILES c1cc(c(cc1CCCCCCCCO)O)CN2CC[NH2+]CC2

Canonical_SMILES OCCCCCCCCc1ccc(c(c1)O)CN1CC[NH2+]CC1

InChI 1/C19H32N2O2/c22-14-6-4-2-1-3-5-7-17-8-9-18(19(23)15-17)16-21-12-10-20-11-13-21/h8-9,15,20,22-23H,1-7,10-14,16H2/p+1/fC19H33N2O2/h20H/q+1

InChI_3D 1S/C19H32N2O2/c22-14-6-4-2-1-3-5-7-17-8-9-18(19(23)15-17)16-21-12-10-20-11-13-21/h8-9,15,20,22-23H,1-7,10-14,16H2/p+1

AuxInfo 1/1/N:15,16,14,17,13,18,11,1,2,7,8,9,10,19,3,12,4,5,6,20,21,23,22/E:(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s4;s5;s11;s13;s14;s15;s16;s17;s18;s7s8;s9s10s12;s6;s19;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s20;/rC:-.0047,-5.0028,0;-.0046,-4.0027,0;1.7305,-5.0078,0;.8585,-5.5078,0;.8674,-3.5027,0;1.7394,-4.0027,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8541,-6.5078,0;.8674,-2.5027,0;.8497,-7.5078,0;.8453,-8.5078,0;.8408,-9.5078,0;.8364,-10.5078,0;.832,-11.5078,0;.8276,-12.5078,0;.8232,-13.5078,0;.8674,.5075,0;.8674,-1.5027,0;2.6069,-3.5053,0;.8188,-14.5078,0;-.4384,-5.2515,0;-.4372,-3.7521,0;2.162,-5.2604,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;1.354,-6.51,0;.3541,-6.5056,0;.3674,-2.5027,0;1.3674,-2.5027,0;1.3496,-7.51,0;.3497,-7.5056,0;1.3452,-8.51,0;.3453,-8.5056,0;1.3408,-9.51,0;.3409,-9.5056,0;1.3364,-10.51,0;.3365,-10.5056,0;1.332,-11.51,0;.3321,-11.5056,0;1.3276,-12.51,0;.3276,-12.5056,0;1.3232,-13.51,0;.3232,-13.5056,0;.5453,.8899,0;2.6083,-3.0053,0;1.2507,-14.7597,0;1.1895,.8899,0;

Duplicates CHEMBL5193219_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193219_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193219_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193219_p7.sdf

Formula	C₁₉H₃₃N₂O₂
MW	321.48
InChIKey	RKADKEHBJDGLDD-CXGXWEFFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.1537
PSA	60.31
MR	104.812
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.4427
PM7_Total_Energy_ev	-3736.23002
PM7_Electronic_Energy_ev	-28781.01889
PM7_Dipole_Debye	29.96347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.438
PM7_LUMO_Energy_ev	-3.729
PM7_COSMO_Area_square_ang	400.65
PM7_COSMO_Volue_cubic_ang	438.35
PM7_Electron_Affinity_ev	3.729
PM7_Ionization_Energy_ev	11.438
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-7.5835
PM7_Electronigativity_ev	7.5835
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	7.460043098975223
OPENEYE_Name	5-(8-hydroxyoctyl)-2-(piperazin-4-ium-1-ylmethyl)phenol
SMILES	c1cc(c(cc1CCCCCCCCO)O)CN2CC[NH2+]CC2
Canonical_SMILES	OCCCCCCCCc1ccc(c(c1)O)CN1CC[NH2+]CC1
InChI	1/C19H32N2O2/c22-14-6-4-2-1-3-5-7-17-8-9-18(19(23)15-17)16-21-12-10-20-11-13-21/h8-9,15,20,22-23H,1-7,10-14,16H2/p+1/fC19H33N2O2/h20H/q+1
InChI_3D	1S/C19H32N2O2/c22-14-6-4-2-1-3-5-7-17-8-9-18(19(23)15-17)16-21-12-10-20-11-13-21/h8-9,15,20,22-23H,1-7,10-14,16H2/p+1
AuxInfo	1/1/N:15,16,14,17,13,18,11,1,2,7,8,9,10,19,3,12,4,5,6,20,21,23,22/E:(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s4;s5;s11;s13;s14;s15;s16;s17;s18;s7s8;s9s10s12;s6;s19;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s20;/rC:-.0047,-5.0028,0;-.0046,-4.0027,0;1.7305,-5.0078,0;.8585,-5.5078,0;.8674,-3.5027,0;1.7394,-4.0027,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8541,-6.5078,0;.8674,-2.5027,0;.8497,-7.5078,0;.8453,-8.5078,0;.8408,-9.5078,0;.8364,-10.5078,0;.832,-11.5078,0;.8276,-12.5078,0;.8232,-13.5078,0;.8674,.5075,0;.8674,-1.5027,0;2.6069,-3.5053,0;.8188,-14.5078,0;-.4384,-5.2515,0;-.4372,-3.7521,0;2.162,-5.2604,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;1.354,-6.51,0;.3541,-6.5056,0;.3674,-2.5027,0;1.3674,-2.5027,0;1.3496,-7.51,0;.3497,-7.5056,0;1.3452,-8.51,0;.3453,-8.5056,0;1.3408,-9.51,0;.3409,-9.5056,0;1.3364,-10.51,0;.3365,-10.5056,0;1.332,-11.51,0;.3321,-11.5056,0;1.3276,-12.51,0;.3276,-12.5056,0;1.3232,-13.51,0;.3232,-13.5056,0;.5453,.8899,0;2.6083,-3.0053,0;1.2507,-14.7597,0;1.1895,.8899,0;
Duplicates	CHEMBL5193219_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193219_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193219_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193219_p7.sdf