CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196376_p0 (2539159)

Formula C₁₉H₂₅ClN₂O

MW 332.87

InChIKey DMUMVXHCBXGEKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 3.7253

PSA 23.55

MR 101.62

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.51959

PM7_Total_Energy_ev -3605.96953

PM7_Electronic_Energy_ev -29498.61791

PM7_Dipole_Debye 6.99254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -0.066

PM7_COSMO_Area_square_ang 348.86

PM7_COSMO_Volue_cubic_ang 414.69

PM7_Electron_Affinity_ev 0.066

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 8.686

PM7_Global_Hardness_ev 4.343

PM7_Global_Softness_ev 0.23025558369790466

PM7_Chemical_Potential_ev -4.409

PM7_Electronigativity_ev 4.409

PM7_Back_Donation_Energy_ev -1.08575

PM7_Electrophilicity_ev 2.238001496661294

OPENEYE_Name (1~{R},5~{S})-1-[(4-chlorophenyl)methyl]-7-cyclopentyl-1,7-diazaspiro[4.4]nonan-6-one

SMILES c1cc(ccc1CN2CCCC23C(=O)N(CC3)C4CCCC4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CCC[C@]21CCN(C2=O)C1CCCC1

InChI 1/C19H25ClN2O/c20-16-8-6-15(7-9-16)14-21-12-3-10-19(21)11-13-22(18(19)23)17-4-1-2-5-17/h6-9,17H,1-5,10-14H2

InChI_3D 1S/C19H25ClN2O/c20-16-8-6-15(7-9-16)14-21-12-3-10-19(21)11-13-22(18(19)23)17-4-1-2-5-17/h6-9,17H,1-5,10-14H2/t19-/m0/s1

AuxInfo 1/0/N:8,9,10,11,12,1,2,3,4,13,14,15,16,19,5,6,17,7,18,23,21,20,22/E:(1,2)(4,5)(6,7)(8,9)/rA:48cCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s8;s9;s10;;s10;s14;s11s12;s7s13s14;s5;s7s16s17;s15s18s19;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;/rC:2.7588,-4.1435,0;1.106,-4.6713,0;3.0646,-5.101,0;1.4118,-5.6288,0;1.7811,-3.9335,0;2.3926,-5.8486,0;2.1285,-1.3138,0;5.9733,-1.356,0;6.0847,-2.3515,0;;4.9929,-1.1521,0;5.169,-2.7644,0;.9527,.3042,0;2.1203,.3042,0;-.0051,-1.0001,0;3.073,0,0;4.499,-2.0217,0;1.5365,-.5078,0;1.4769,-2.9809,0;3.0781,-1.0001,0;.9445,-1.3138,0;1.8243,-2.2664,0;2.6969,-6.8012,0;3.0947,-3.7731,0;.6176,-4.5641,0;3.5534,-5.206,0;1.0743,-5.9977,0;6.4733,-1.3531,0;6.023,-.8585,0;6.2417,-2.8262,0;6.5731,-2.2446,0;-.4975,-.0497,0;-.1015,.4896,0;5.1449,-.6758,0;4.5349,-.9516,0;4.7651,-3.0591,0;5.4205,-3.1965,0;.7516,.762,0;1.387,.552,0;1.686,.552,0;2.3214,.762,0;-.1115,-1.4886,0;-.5021,-.9453,0;3.1745,.4896,0;3.5705,-.0497,0;4.1655,-2.3942,0;1.0006,-3.133,0;1.9532,-2.8288,0;

Duplicates CHEMBL5196376_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196376_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196376_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196376_p0.sdf

Formula	C₁₉H₂₅ClN₂O
MW	332.87
InChIKey	DMUMVXHCBXGEKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	3.7253
PSA	23.55
MR	101.62
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.51959
PM7_Total_Energy_ev	-3605.96953
PM7_Electronic_Energy_ev	-29498.61791
PM7_Dipole_Debye	6.99254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-0.066
PM7_COSMO_Area_square_ang	348.86
PM7_COSMO_Volue_cubic_ang	414.69
PM7_Electron_Affinity_ev	0.066
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	8.686
PM7_Global_Hardness_ev	4.343
PM7_Global_Softness_ev	0.23025558369790466
PM7_Chemical_Potential_ev	-4.409
PM7_Electronigativity_ev	4.409
PM7_Back_Donation_Energy_ev	-1.08575
PM7_Electrophilicity_ev	2.238001496661294
OPENEYE_Name	(1~{R},5~{S})-1-[(4-chlorophenyl)methyl]-7-cyclopentyl-1,7-diazaspiro[4.4]nonan-6-one
SMILES	c1cc(ccc1CN2CCCC23C(=O)N(CC3)C4CCCC4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CCC[C@]21CCN(C2=O)C1CCCC1
InChI	1/C19H25ClN2O/c20-16-8-6-15(7-9-16)14-21-12-3-10-19(21)11-13-22(18(19)23)17-4-1-2-5-17/h6-9,17H,1-5,10-14H2
InChI_3D	1S/C19H25ClN2O/c20-16-8-6-15(7-9-16)14-21-12-3-10-19(21)11-13-22(18(19)23)17-4-1-2-5-17/h6-9,17H,1-5,10-14H2/t19-/m0/s1
AuxInfo	1/0/N:8,9,10,11,12,1,2,3,4,13,14,15,16,19,5,6,17,7,18,23,21,20,22/E:(1,2)(4,5)(6,7)(8,9)/rA:48cCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s8;s9;s10;;s10;s14;s11s12;s7s13s14;s5;s7s16s17;s15s18s19;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;/rC:2.7588,-4.1435,0;1.106,-4.6713,0;3.0646,-5.101,0;1.4118,-5.6288,0;1.7811,-3.9335,0;2.3926,-5.8486,0;2.1285,-1.3138,0;5.9733,-1.356,0;6.0847,-2.3515,0;;4.9929,-1.1521,0;5.169,-2.7644,0;.9527,.3042,0;2.1203,.3042,0;-.0051,-1.0001,0;3.073,0,0;4.499,-2.0217,0;1.5365,-.5078,0;1.4769,-2.9809,0;3.0781,-1.0001,0;.9445,-1.3138,0;1.8243,-2.2664,0;2.6969,-6.8012,0;3.0947,-3.7731,0;.6176,-4.5641,0;3.5534,-5.206,0;1.0743,-5.9977,0;6.4733,-1.3531,0;6.023,-.8585,0;6.2417,-2.8262,0;6.5731,-2.2446,0;-.4975,-.0497,0;-.1015,.4896,0;5.1449,-.6758,0;4.5349,-.9516,0;4.7651,-3.0591,0;5.4205,-3.1965,0;.7516,.762,0;1.387,.552,0;1.686,.552,0;2.3214,.762,0;-.1115,-1.4886,0;-.5021,-.9453,0;3.1745,.4896,0;3.5705,-.0497,0;4.1655,-2.3942,0;1.0006,-3.133,0;1.9532,-2.8288,0;
Duplicates	CHEMBL5196376_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196376_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196376_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196376_p0.sdf