CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193219_p0 (2535698)

Formula C₁₉H₃₂N₂O₂

MW 320.47

InChIKey RKADKEHBJDGLDD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.9395

PSA 55.73

MR 103.849

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.8255

PM7_Total_Energy_ev -3728.99301

PM7_Electronic_Energy_ev -28378.20553

PM7_Dipole_Debye 1.61491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev 0.085

PM7_COSMO_Area_square_ang 398.64

PM7_COSMO_Volue_cubic_ang 433.23

PM7_Electron_Affinity_ev -0.085

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 8.603

PM7_Global_Hardness_ev 4.3015

PM7_Global_Softness_ev 0.2324770428920144

PM7_Chemical_Potential_ev -4.2165

PM7_Electronigativity_ev 4.2165

PM7_Back_Donation_Energy_ev -1.075375

PM7_Electrophilicity_ev 2.0665898233174476

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

SMILES c1cc(c(cc1CCCCCCCCO)O)CN2CCNCC2

Canonical_SMILES OCCCCCCCCc1ccc(c(c1)O)CN1CCNCC1

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

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

AuxInfo 1/0/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)/rA:55nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7395,5.0127,0;1.7394,4.0126,0;.0043,5.0177,0;.8763,5.5177,0;.8674,3.5126,0;-.0046,4.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8807,6.5177,0;.8674,2.5126,0;.8851,7.5177,0;.8896,8.5177,0;.894,9.5177,0;.8984,10.5177,0;.9028,11.5177,0;.9072,12.5177,0;.9116,13.5177,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,3.5152,0;.916,14.5177,0;2.1732,5.2614,0;2.172,3.762,0;-.4272,5.2703,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3808,6.5199,0;1.3807,6.5155,0;1.3674,2.5126,0;.3674,2.5126,0;.3852,7.5199,0;1.3851,7.5155,0;.3896,8.5199,0;1.3895,8.5155,0;.394,9.5199,0;1.3939,9.5155,0;.3984,10.5199,0;1.3983,10.5155,0;.4028,11.5199,0;1.4028,11.5155,0;.4072,12.5199,0;1.4072,12.5155,0;.4116,13.5199,0;1.4116,13.5155,0;.8674,-.9976,0;-.8735,3.0152,0;.4841,14.7696,0;

Duplicates CHEMBL5193219_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193219_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193219_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193219_p0.sdf

Formula	C₁₉H₃₂N₂O₂
MW	320.47
InChIKey	RKADKEHBJDGLDD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.9395
PSA	55.73
MR	103.849
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.8255
PM7_Total_Energy_ev	-3728.99301
PM7_Electronic_Energy_ev	-28378.20553
PM7_Dipole_Debye	1.61491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	0.085
PM7_COSMO_Area_square_ang	398.64
PM7_COSMO_Volue_cubic_ang	433.23
PM7_Electron_Affinity_ev	-0.085
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	8.603
PM7_Global_Hardness_ev	4.3015
PM7_Global_Softness_ev	0.2324770428920144
PM7_Chemical_Potential_ev	-4.2165
PM7_Electronigativity_ev	4.2165
PM7_Back_Donation_Energy_ev	-1.075375
PM7_Electrophilicity_ev	2.0665898233174476
OPENEYE_Name	5-(8-hydroxyoctyl)-2-(piperazin-1-ylmethyl)phenol
SMILES	c1cc(c(cc1CCCCCCCCO)O)CN2CCNCC2
Canonical_SMILES	OCCCCCCCCc1ccc(c(c1)O)CN1CCNCC1
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
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
AuxInfo	1/0/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)/rA:55nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7395,5.0127,0;1.7394,4.0126,0;.0043,5.0177,0;.8763,5.5177,0;.8674,3.5126,0;-.0046,4.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8807,6.5177,0;.8674,2.5126,0;.8851,7.5177,0;.8896,8.5177,0;.894,9.5177,0;.8984,10.5177,0;.9028,11.5177,0;.9072,12.5177,0;.9116,13.5177,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,3.5152,0;.916,14.5177,0;2.1732,5.2614,0;2.172,3.762,0;-.4272,5.2703,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3808,6.5199,0;1.3807,6.5155,0;1.3674,2.5126,0;.3674,2.5126,0;.3852,7.5199,0;1.3851,7.5155,0;.3896,8.5199,0;1.3895,8.5155,0;.394,9.5199,0;1.3939,9.5155,0;.3984,10.5199,0;1.3983,10.5155,0;.4028,11.5199,0;1.4028,11.5155,0;.4072,12.5199,0;1.4072,12.5155,0;.4116,13.5199,0;1.4116,13.5155,0;.8674,-.9976,0;-.8735,3.0152,0;.4841,14.7696,0;
Duplicates	CHEMBL5193219_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193219_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193219_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193219_p0.sdf