CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112316_p7 (13488)

Formula C₁₈H₂₃ClN₃O

MW 332.85

InChIKey GBPSHMAZWFPCHG-XIGSFNEUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 2.6023

PSA 39.45

MR 97.0927

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.39709

PM7_Total_Energy_ev -3634.09443

PM7_Electronic_Energy_ev -27298.25973

PM7_Dipole_Debye 26.67361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.723

PM7_LUMO_Energy_ev -4.339

PM7_COSMO_Area_square_ang 377.06

PM7_COSMO_Volue_cubic_ang 415.76

PM7_Electron_Affinity_ev 4.339

PM7_Ionization_Energy_ev 11.723

PM7_Energy_Gap_ev 7.384

PM7_Global_Hardness_ev 3.692

PM7_Global_Softness_ev 0.27085590465872156

PM7_Chemical_Potential_ev -8.031

PM7_Electronigativity_ev 8.031

PM7_Back_Donation_Energy_ev -0.923

PM7_Electrophilicity_ev 8.734691359696642

OPENEYE_Name [(1~{S})-1-[[6-chloro-5-[(~{E})-2-(4-pyridyl)vinyl]-3-pyridyl]oxymethyl]propyl]-dimethyl-ammonium

SMILES c1cnccc1C=Cc2cc(cnc2Cl)OCC(CC)[NH+](C)C

Canonical_SMILES CC[C@H]([NH+](C)C)COc1cnc(c(c1)/C=C/c1ccncc1)Cl

InChI 1/C18H22ClN3O/c1-4-16(22(2)3)13-23-17-11-15(18(19)21-12-17)6-5-14-7-9-20-10-8-14/h5-12,16H,4,13H2,1-3H3/p+1/fC18H23ClN3O/h22H/q+1

InChI_3D 1S/C18H22ClN3O/c1-4-16(22(2)3)13-23-17-11-15(18(19)21-12-17)6-5-14-7-9-20-10-8-14/h5-12,16H,4,13H2,1-3H3/p+1/b6-5+/t16-/m0/s1

AuxInfo 1/1/N:13,14,15,16,11,12,1,2,4,5,3,6,17,7,8,18,9,10,23,19,20,21,22/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;s1d2;d3;s3d6;s8;s7;s8w11;;;;s13;;s16s17;s4d5;s6d10;s14s15s18;s9s17;s10;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.0007,-3.0013,0;-.8675,1.5027,0;.8675,1.5027,0;-.8661,-4.5052,0;;-.866,-2.5,0;.0037,-4.0013,0;-1.7358,-3.0039,0;0,-1,0;-.866,-1.5,0;4.2559,-5.596,0;3.6129,-2.4998,0;2.2459,-2.1377,0;3.7534,-4.7314,0;2.3863,-4.3694,0;3.2509,-3.8669,0;0,2.0104,0;-1.7403,-4.009,0;2.7484,-3.0023,0;1.5217,-4.8719,0;-2.6011,-2.5026,0;-1.3001,.2469,0;1.3001,.2469,0;.432,-2.7506,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8639,-5.0052,0;.433,-1.25,0;-1.299,-1.25,0;4.6882,-5.3448,0;3.8236,-5.8473,0;4.5072,-6.0283,0;3.8642,-2.9321,0;3.3617,-2.0675,0;4.0452,-2.2485,0;2.6781,-1.8865,0;1.8136,-2.389,0;1.9946,-1.7054,0;3.3211,-4.9827,0;4.1857,-4.4802,0;2.6376,-4.8017,0;2.135,-3.9371,0;3.6832,-3.6156,0;2.3161,-3.2536,0;

Duplicates CHEMBL112316_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112316_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112316_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112316_p7.sdf

Formula	C₁₈H₂₃ClN₃O
MW	332.85
InChIKey	GBPSHMAZWFPCHG-XIGSFNEUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	2.6023
PSA	39.45
MR	97.0927
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.39709
PM7_Total_Energy_ev	-3634.09443
PM7_Electronic_Energy_ev	-27298.25973
PM7_Dipole_Debye	26.67361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.723
PM7_LUMO_Energy_ev	-4.339
PM7_COSMO_Area_square_ang	377.06
PM7_COSMO_Volue_cubic_ang	415.76
PM7_Electron_Affinity_ev	4.339
PM7_Ionization_Energy_ev	11.723
PM7_Energy_Gap_ev	7.384
PM7_Global_Hardness_ev	3.692
PM7_Global_Softness_ev	0.27085590465872156
PM7_Chemical_Potential_ev	-8.031
PM7_Electronigativity_ev	8.031
PM7_Back_Donation_Energy_ev	-0.923
PM7_Electrophilicity_ev	8.734691359696642
OPENEYE_Name	[(1~{S})-1-[[6-chloro-5-[(~{E})-2-(4-pyridyl)vinyl]-3-pyridyl]oxymethyl]propyl]-dimethyl-ammonium
SMILES	c1cnccc1C=Cc2cc(cnc2Cl)OCC(CC)[NH+](C)C
Canonical_SMILES	CC[C@H]([NH+](C)C)COc1cnc(c(c1)/C=C/c1ccncc1)Cl
InChI	1/C18H22ClN3O/c1-4-16(22(2)3)13-23-17-11-15(18(19)21-12-17)6-5-14-7-9-20-10-8-14/h5-12,16H,4,13H2,1-3H3/p+1/fC18H23ClN3O/h22H/q+1
InChI_3D	1S/C18H22ClN3O/c1-4-16(22(2)3)13-23-17-11-15(18(19)21-12-17)6-5-14-7-9-20-10-8-14/h5-12,16H,4,13H2,1-3H3/p+1/b6-5+/t16-/m0/s1
AuxInfo	1/1/N:13,14,15,16,11,12,1,2,4,5,3,6,17,7,8,18,9,10,23,19,20,21,22/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;s1d2;d3;s3d6;s8;s7;s8w11;;;;s13;;s16s17;s4d5;s6d10;s14s15s18;s9s17;s10;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.0007,-3.0013,0;-.8675,1.5027,0;.8675,1.5027,0;-.8661,-4.5052,0;;-.866,-2.5,0;.0037,-4.0013,0;-1.7358,-3.0039,0;0,-1,0;-.866,-1.5,0;4.2559,-5.596,0;3.6129,-2.4998,0;2.2459,-2.1377,0;3.7534,-4.7314,0;2.3863,-4.3694,0;3.2509,-3.8669,0;0,2.0104,0;-1.7403,-4.009,0;2.7484,-3.0023,0;1.5217,-4.8719,0;-2.6011,-2.5026,0;-1.3001,.2469,0;1.3001,.2469,0;.432,-2.7506,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8639,-5.0052,0;.433,-1.25,0;-1.299,-1.25,0;4.6882,-5.3448,0;3.8236,-5.8473,0;4.5072,-6.0283,0;3.8642,-2.9321,0;3.3617,-2.0675,0;4.0452,-2.2485,0;2.6781,-1.8865,0;1.8136,-2.389,0;1.9946,-1.7054,0;3.3211,-4.9827,0;4.1857,-4.4802,0;2.6376,-4.8017,0;2.135,-3.9371,0;3.6832,-3.6156,0;2.3161,-3.2536,0;
Duplicates	CHEMBL112316_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112316_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112316_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112316_p7.sdf