CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105901_p7 (6161)

Formula C₁₃H₂₂N₃O

MW 236.34

InChIKey ZNGNTGGTDXMFJR-PDENIMDNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

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 -0.13

logP 0.6716

PSA 40.8

MR 76.4845

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.12295

PM7_Total_Energy_ev -2740.5499

PM7_Electronic_Energy_ev -18840.211

PM7_Dipole_Debye 11.81245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.526

PM7_LUMO_Energy_ev -3.954

PM7_COSMO_Area_square_ang 287.62

PM7_COSMO_Volue_cubic_ang 313.39

PM7_Electron_Affinity_ev 3.954

PM7_Ionization_Energy_ev 12.526

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -8.24

PM7_Electronigativity_ev 8.24

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 7.9208586094260385

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

SMILES c1cc(cnc1)CN2CC[NH+](CC2)CCCO

Canonical_SMILES OCCC[NH+]1CCN(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/p+1/fC13H22N3O/h15H/q+1

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/p+1

AuxInfo 1/1/N:1,11,2,3,12,8,9,6,7,13,4,10,5,14,16,15,17/E:(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;7.0455,-1.0338,0;6.0608,-1.2079,0;8.0302,-.8597,0;0,2.0104,0;2.5981,-.505,0;4.3375,-1.5126,0;9.015,-.6856,0;-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;6.9585,-.5415,0;7.1326,-1.5262,0;6.1479,-1.7003,0;5.9737,-.7156,0;7.9432,-.3673,0;8.1173,-1.3521,0;9.1858,-.2157,0;4.5069,-1.9831,0;

Duplicates CHEMBL105901_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105901_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105901_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105901_p7.sdf

Formula	C₁₃H₂₂N₃O
MW	236.34
InChIKey	ZNGNTGGTDXMFJR-PDENIMDNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
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	-0.13
logP	0.6716
PSA	40.8
MR	76.4845
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.12295
PM7_Total_Energy_ev	-2740.5499
PM7_Electronic_Energy_ev	-18840.211
PM7_Dipole_Debye	11.81245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.526
PM7_LUMO_Energy_ev	-3.954
PM7_COSMO_Area_square_ang	287.62
PM7_COSMO_Volue_cubic_ang	313.39
PM7_Electron_Affinity_ev	3.954
PM7_Ionization_Energy_ev	12.526
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-8.24
PM7_Electronigativity_ev	8.24
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	7.9208586094260385
OPENEYE_Name	3-[4-(3-pyridylmethyl)piperazin-1-ium-1-yl]propan-1-ol
SMILES	c1cc(cnc1)CN2CC[NH+](CC2)CCCO
Canonical_SMILES	OCCC[NH+]1CCN(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/p+1/fC13H22N3O/h15H/q+1
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/p+1
AuxInfo	1/1/N:1,11,2,3,12,8,9,6,7,13,4,10,5,14,16,15,17/E:(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;7.0455,-1.0338,0;6.0608,-1.2079,0;8.0302,-.8597,0;0,2.0104,0;2.5981,-.505,0;4.3375,-1.5126,0;9.015,-.6856,0;-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;6.9585,-.5415,0;7.1326,-1.5262,0;6.1479,-1.7003,0;5.9737,-.7156,0;7.9432,-.3673,0;8.1173,-1.3521,0;9.1858,-.2157,0;4.5069,-1.9831,0;
Duplicates	CHEMBL105901_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105901_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105901_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105901_p7.sdf