CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108598_s0_p0 (9212)

Formula C₁₄H₁₆ClN₃O

MW 277.75

InChIKey MHDRABCQAWNSIK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.2209

PSA 50.95

MR 77.5577

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.98835

PM7_Total_Energy_ev -3054.41953

PM7_Electronic_Energy_ev -21657.37887

PM7_Dipole_Debye 4.61561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 285.85

PM7_COSMO_Volue_cubic_ang 322.64

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 8.975

PM7_Global_Hardness_ev 4.4875

PM7_Global_Softness_ev 0.22284122562674094

PM7_Chemical_Potential_ev -4.7465

PM7_Electronigativity_ev 4.7465

PM7_Back_Donation_Energy_ev -1.121875

PM7_Electrophilicity_ev 2.5102242061281337

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

SMILES c1cc(ccc1C2CCNCC2c3nc(no3)C)Cl

Canonical_SMILES Clc1ccc(cc1)[C@H]1CCNC[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

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/t12-,13-/m1/s1

AuxInfo 1/0/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)/rA:35cCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;

Duplicates CHEMBL108598_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108598_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108598_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108598_s0_p0.sdf

Formula	C₁₄H₁₆ClN₃O
MW	277.75
InChIKey	MHDRABCQAWNSIK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.2209
PSA	50.95
MR	77.5577
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.98835
PM7_Total_Energy_ev	-3054.41953
PM7_Electronic_Energy_ev	-21657.37887
PM7_Dipole_Debye	4.61561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	285.85
PM7_COSMO_Volue_cubic_ang	322.64
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	8.975
PM7_Global_Hardness_ev	4.4875
PM7_Global_Softness_ev	0.22284122562674094
PM7_Chemical_Potential_ev	-4.7465
PM7_Electronigativity_ev	4.7465
PM7_Back_Donation_Energy_ev	-1.121875
PM7_Electrophilicity_ev	2.5102242061281337
OPENEYE_Name	5-[(3~{S},4~{S})-4-(4-chlorophenyl)-3-piperidyl]-3-methyl-1,2,4-oxadiazole
SMILES	c1cc(ccc1C2CCNCC2c3nc(no3)C)Cl
Canonical_SMILES	Clc1ccc(cc1)[C@H]1CCNC[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
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/t12-,13-/m1/s1
AuxInfo	1/0/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)/rA:35cCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;
Duplicates	CHEMBL108598_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108598_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108598_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108598_s0_p0.sdf