CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194377_s0 (2536988)

Formula C₁₉H₁₉ClN₂O

MW 326.82

InChIKey LCFLSOOWDYTXTN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.7206

PSA 33.2

MR 95.015

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.3058

PM7_Total_Energy_ev -3523.74656

PM7_Electronic_Energy_ev -26993.87628

PM7_Dipole_Debye 6.08657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 345.9

PM7_COSMO_Volue_cubic_ang 393.81

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 8.715

PM7_Global_Hardness_ev 4.3575

PM7_Global_Softness_ev 0.22948938611589215

PM7_Chemical_Potential_ev -4.8045

PM7_Electronigativity_ev 4.8045

PM7_Back_Donation_Energy_ev -1.089375

PM7_Electrophilicity_ev 2.648677022375215

OPENEYE_Name [1-(4-chlorophenyl)cyclopropyl]-[(3~{R})-3-(2-pyridyl)pyrrolidin-1-yl]methanone

SMILES c1ccnc(c1)C2CCN(C2)C(=O)C3(CC3)c4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)C1(CC1)C(=O)N1CC[C@H](C1)c1ccccn1

InChI 1/C19H19ClN2O/c20-16-6-4-15(5-7-16)19(9-10-19)18(23)22-12-8-14(13-22)17-3-1-2-11-21-17/h1-7,11,14H,8-10,12-13H2

InChI_3D 1S/C19H19ClN2O/c20-16-6-4-15(5-7-16)19(9-10-19)18(23)22-12-8-14(13-22)17-3-1-2-11-21-17/h1-7,11,14H,8-10,12-13H2/t14-/m1/s1

AuxInfo 1/0/N:1,2,7,3,4,5,6,15,13,14,8,16,17,18,9,10,11,12,19,23,20,21,22/E:(4,5)(6,7)(9,10)/rA:42cCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;s13;;s15;;s11s15s17;s9s12s13s14;d8s11;s12s16s17;d12;s10;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;-.3965,7.6028,0;1.3371,7.533,0;-.3561,8.6072,0;1.3775,8.5374,0;.8675,.4975,0;-.8675,1.5027,0;.4502,7.0708,0;.5312,9.0796,0;.8675,1.5027,0;2.0893,4.948,0;-.613,5.1874,0;-.0018,4.3959,0;3.3395,2.6784,0;3.3414,3.6783,0;1.7987,3.1848,0;2.3856,2.3732,0;.3798,5.3222,0;0,2.0104,0;2.3925,3.995,0;2.7629,5.687,0;.5714,10.0788,0;0,-.5,0;-1.3001,.2469,0;-.8389,7.3698,0;1.7593,7.2651,0;-.7794,8.8732,0;1.8209,8.7684,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.0557,4.955,0;-.7651,5.6637,0;.4205,4.1282,0;-.3387,4.0263,0;3.4417,2.1889,0;3.8369,2.7292,0;3.8385,3.6241,0;3.4483,4.1667,0;1.4283,3.5206,0;1.4261,2.8513,0;2.5873,1.9157,0;

Duplicates CHEMBL5194377_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194377_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194377_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194377_s0.sdf

Formula	C₁₉H₁₉ClN₂O
MW	326.82
InChIKey	LCFLSOOWDYTXTN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.7206
PSA	33.2
MR	95.015
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.3058
PM7_Total_Energy_ev	-3523.74656
PM7_Electronic_Energy_ev	-26993.87628
PM7_Dipole_Debye	6.08657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	345.9
PM7_COSMO_Volue_cubic_ang	393.81
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	8.715
PM7_Global_Hardness_ev	4.3575
PM7_Global_Softness_ev	0.22948938611589215
PM7_Chemical_Potential_ev	-4.8045
PM7_Electronigativity_ev	4.8045
PM7_Back_Donation_Energy_ev	-1.089375
PM7_Electrophilicity_ev	2.648677022375215
OPENEYE_Name	[1-(4-chlorophenyl)cyclopropyl]-[(3~{R})-3-(2-pyridyl)pyrrolidin-1-yl]methanone
SMILES	c1ccnc(c1)C2CCN(C2)C(=O)C3(CC3)c4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)C1(CC1)C(=O)N1CC[C@H](C1)c1ccccn1
InChI	1/C19H19ClN2O/c20-16-6-4-15(5-7-16)19(9-10-19)18(23)22-12-8-14(13-22)17-3-1-2-11-21-17/h1-7,11,14H,8-10,12-13H2
InChI_3D	1S/C19H19ClN2O/c20-16-6-4-15(5-7-16)19(9-10-19)18(23)22-12-8-14(13-22)17-3-1-2-11-21-17/h1-7,11,14H,8-10,12-13H2/t14-/m1/s1
AuxInfo	1/0/N:1,2,7,3,4,5,6,15,13,14,8,16,17,18,9,10,11,12,19,23,20,21,22/E:(4,5)(6,7)(9,10)/rA:42cCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;s13;;s15;;s11s15s17;s9s12s13s14;d8s11;s12s16s17;d12;s10;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;-.3965,7.6028,0;1.3371,7.533,0;-.3561,8.6072,0;1.3775,8.5374,0;.8675,.4975,0;-.8675,1.5027,0;.4502,7.0708,0;.5312,9.0796,0;.8675,1.5027,0;2.0893,4.948,0;-.613,5.1874,0;-.0018,4.3959,0;3.3395,2.6784,0;3.3414,3.6783,0;1.7987,3.1848,0;2.3856,2.3732,0;.3798,5.3222,0;0,2.0104,0;2.3925,3.995,0;2.7629,5.687,0;.5714,10.0788,0;0,-.5,0;-1.3001,.2469,0;-.8389,7.3698,0;1.7593,7.2651,0;-.7794,8.8732,0;1.8209,8.7684,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.0557,4.955,0;-.7651,5.6637,0;.4205,4.1282,0;-.3387,4.0263,0;3.4417,2.1889,0;3.8369,2.7292,0;3.8385,3.6241,0;3.4483,4.1667,0;1.4283,3.5206,0;1.4261,2.8513,0;2.5873,1.9157,0;
Duplicates	CHEMBL5194377_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194377_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194377_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194377_s0.sdf