CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105901_p0 (6160)

Formula C₁₃H₂₁N₃O

MW 235.33

InChIKey ZNGNTGGTDXMFJR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 0.4574

PSA 39.6

MR 75.5218

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.17308

PM7_Total_Energy_ev -2733.31462

PM7_Electronic_Energy_ev -18457.46298

PM7_Dipole_Debye 4.65645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -0.136

PM7_COSMO_Area_square_ang 285.97

PM7_COSMO_Volue_cubic_ang 308.15

PM7_Electron_Affinity_ev 0.136

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 8.678

PM7_Global_Hardness_ev 4.339

PM7_Global_Softness_ev 0.23046784973496198

PM7_Chemical_Potential_ev -4.475

PM7_Electronigativity_ev 4.475

PM7_Back_Donation_Energy_ev -1.08475

PM7_Electrophilicity_ev 2.307631366674349

OPENEYE_Name 3-[4-(3-pyridylmethyl)piperazin-1-yl]propan-1-ol

SMILES c1cc(cnc1)CN2CCN(CC2)CCCO

Canonical_SMILES OCCCN1CCN(CC1)Cc1cccnc1

InChI 1/C13H21N3O/c17-10-2-5-15-6-8-16(9-7-15)12-13-3-1-4-14-11-13/h1,3-4,11,17H,2,5-10,12H2

InChI_3D 1S/C13H21N3O/c17-10-2-5-15-6-8-16(9-7-15)12-13-3-1-4-14-11-13/h1,3-4,11,17H,2,5-10,12H2

AuxInfo 1/0/N:1,11,2,3,12,8,9,6,7,13,4,10,5,14,16,15,17/E:(6,7)(8,9)/rA:38nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s6;s7;s5;;s11;s11;d3s4;s6s7s10;s8s9s12;s13;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4635,-.0039,0;2.5939,-1.505,0;4.3332,-.5077,0;3.4636,-2.0088,0;1.7328,-.0038,0;6.0681,-2.5151,0;5.2028,-2.0139,0;6.9334,-3.0164,0;0,2.0104,0;2.5981,-.505,0;4.3375,-1.5126,0;7.7987,-3.5177,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.1419,.379,0;3.7851,.379,0;2.4218,-1.9744,0;2.1018,-1.4166,0;4.504,-.0378,0;4.8258,-.5933,0;3.783,-2.3935,0;3.1409,-2.3907,0;1.9834,.4289,0;1.4822,-.4364,0;6.3187,-2.0825,0;5.8175,-2.9478,0;4.9522,-2.4465,0;5.4535,-1.5812,0;7.184,-2.5838,0;6.6828,-3.4491,0;8.2321,-3.2683,0;

Duplicates CHEMBL105901_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105901_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105901_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105901_p0.sdf

Formula	C₁₃H₂₁N₃O
MW	235.33
InChIKey	ZNGNTGGTDXMFJR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	0.4574
PSA	39.6
MR	75.5218
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.17308
PM7_Total_Energy_ev	-2733.31462
PM7_Electronic_Energy_ev	-18457.46298
PM7_Dipole_Debye	4.65645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-0.136
PM7_COSMO_Area_square_ang	285.97
PM7_COSMO_Volue_cubic_ang	308.15
PM7_Electron_Affinity_ev	0.136
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	8.678
PM7_Global_Hardness_ev	4.339
PM7_Global_Softness_ev	0.23046784973496198
PM7_Chemical_Potential_ev	-4.475
PM7_Electronigativity_ev	4.475
PM7_Back_Donation_Energy_ev	-1.08475
PM7_Electrophilicity_ev	2.307631366674349
OPENEYE_Name	3-[4-(3-pyridylmethyl)piperazin-1-yl]propan-1-ol
SMILES	c1cc(cnc1)CN2CCN(CC2)CCCO
Canonical_SMILES	OCCCN1CCN(CC1)Cc1cccnc1
InChI	1/C13H21N3O/c17-10-2-5-15-6-8-16(9-7-15)12-13-3-1-4-14-11-13/h1,3-4,11,17H,2,5-10,12H2
InChI_3D	1S/C13H21N3O/c17-10-2-5-15-6-8-16(9-7-15)12-13-3-1-4-14-11-13/h1,3-4,11,17H,2,5-10,12H2
AuxInfo	1/0/N:1,11,2,3,12,8,9,6,7,13,4,10,5,14,16,15,17/E:(6,7)(8,9)/rA:38nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s6;s7;s5;;s11;s11;d3s4;s6s7s10;s8s9s12;s13;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4635,-.0039,0;2.5939,-1.505,0;4.3332,-.5077,0;3.4636,-2.0088,0;1.7328,-.0038,0;6.0681,-2.5151,0;5.2028,-2.0139,0;6.9334,-3.0164,0;0,2.0104,0;2.5981,-.505,0;4.3375,-1.5126,0;7.7987,-3.5177,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.1419,.379,0;3.7851,.379,0;2.4218,-1.9744,0;2.1018,-1.4166,0;4.504,-.0378,0;4.8258,-.5933,0;3.783,-2.3935,0;3.1409,-2.3907,0;1.9834,.4289,0;1.4822,-.4364,0;6.3187,-2.0825,0;5.8175,-2.9478,0;4.9522,-2.4465,0;5.4535,-1.5812,0;7.184,-2.5838,0;6.6828,-3.4491,0;8.2321,-3.2683,0;
Duplicates	CHEMBL105901_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105901_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105901_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105901_p0.sdf