CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108598_s0_p7 (9213)

Formula C₁₄H₁₇ClN₃O

MW 278.76

InChIKey MHDRABCQAWNSIK-MZWGYTKCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.4351

PSA 55.53

MR 78.5204

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.45275

PM7_Total_Energy_ev -3061.73692

PM7_Electronic_Energy_ev -22167.55341

PM7_Dipole_Debye 16.89807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.203

PM7_LUMO_Energy_ev -3.878

PM7_COSMO_Area_square_ang 285.57

PM7_COSMO_Volue_cubic_ang 325.7

PM7_Electron_Affinity_ev 3.878

PM7_Ionization_Energy_ev 12.203

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -8.0405

PM7_Electronigativity_ev 8.0405

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 7.765722552552552

OPENEYE_Name 5-[(3~{S},4~{S})-4-(4-chlorophenyl)piperidin-1-ium-3-yl]-3-methyl-1,2,4-oxadiazole

SMILES c1cc(ccc1C2CC[NH2+]CC2c3nc(no3)C)Cl

Canonical_SMILES Clc1ccc(cc1)[C@H]1CC[NH2+]C[C@H]1c1onc(n1)C

InChI 1/C14H16ClN3O/c1-9-17-14(19-18-9)13-8-16-7-6-12(13)10-2-4-11(15)5-3-10/h2-5,12-13,16H,6-8H2,1H3/p+1/fC14H17ClN3O/h16H/q+1

InChI_3D 1S/C14H16ClN3O/c1-9-17-14(19-18-9)13-8-16-7-6-12(13)10-2-4-11(15)5-3-10/h2-5,12-13,16H,6-8H2,1H3/p+1/t12-,13-/m1/s1

AuxInfo 1/1/N:14,1,2,3,4,9,10,11,8,5,6,12,13,7,19,17,15,16,18/E:(2,3)(4,5)/F:m/E:m/rA:36cCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;s5s9;s7s11s12;s8;d7s8;d8;s10s11;s7s16;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s17;s17;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;2.5912,.7997,0;4.1926,.5712,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;5.0903,.1305,0;3.3077,.1022,0;4.0225,1.5582,0;0,2.0104,0;3.0279,1.6998,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;5.3106,.5793,0;5.5391,-.0899,0;4.8699,-.3183,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates CHEMBL108598_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108598_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108598_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108598_s0_p7.sdf

Formula	C₁₄H₁₇ClN₃O
MW	278.76
InChIKey	MHDRABCQAWNSIK-MZWGYTKCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.4351
PSA	55.53
MR	78.5204
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.45275
PM7_Total_Energy_ev	-3061.73692
PM7_Electronic_Energy_ev	-22167.55341
PM7_Dipole_Debye	16.89807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.203
PM7_LUMO_Energy_ev	-3.878
PM7_COSMO_Area_square_ang	285.57
PM7_COSMO_Volue_cubic_ang	325.7
PM7_Electron_Affinity_ev	3.878
PM7_Ionization_Energy_ev	12.203
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-8.0405
PM7_Electronigativity_ev	8.0405
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	7.765722552552552
OPENEYE_Name	5-[(3~{S},4~{S})-4-(4-chlorophenyl)piperidin-1-ium-3-yl]-3-methyl-1,2,4-oxadiazole
SMILES	c1cc(ccc1C2CC[NH2+]CC2c3nc(no3)C)Cl
Canonical_SMILES	Clc1ccc(cc1)[C@H]1CC[NH2+]C[C@H]1c1onc(n1)C
InChI	1/C14H16ClN3O/c1-9-17-14(19-18-9)13-8-16-7-6-12(13)10-2-4-11(15)5-3-10/h2-5,12-13,16H,6-8H2,1H3/p+1/fC14H17ClN3O/h16H/q+1
InChI_3D	1S/C14H16ClN3O/c1-9-17-14(19-18-9)13-8-16-7-6-12(13)10-2-4-11(15)5-3-10/h2-5,12-13,16H,6-8H2,1H3/p+1/t12-,13-/m1/s1
AuxInfo	1/1/N:14,1,2,3,4,9,10,11,8,5,6,12,13,7,19,17,15,16,18/E:(2,3)(4,5)/F:m/E:m/rA:36cCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;s5s9;s7s11s12;s8;d7s8;d8;s10s11;s7s16;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s17;s17;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;2.5912,.7997,0;4.1926,.5712,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;5.0903,.1305,0;3.3077,.1022,0;4.0225,1.5582,0;0,2.0104,0;3.0279,1.6998,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;5.3106,.5793,0;5.5391,-.0899,0;4.8699,-.3183,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	CHEMBL108598_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108598_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108598_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108598_s0_p7.sdf