CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197061_s0 (2539912)

Formula C₁₉H₁₉ClN₂O

MW 326.82

InChIKey LMGXNFIJMLHZMK-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 3.24

logP 3.7206

PSA 33.2

MR 95.015

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.8359

PM7_Total_Energy_ev -3523.67418

PM7_Electronic_Energy_ev -27003.06794

PM7_Dipole_Debye 2.80349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.355

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 344.4

PM7_COSMO_Volue_cubic_ang 394.69

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 9.355

PM7_Energy_Gap_ev 8.885

PM7_Global_Hardness_ev 4.4425

PM7_Global_Softness_ev 0.22509848058525606

PM7_Chemical_Potential_ev -4.9125

PM7_Electronigativity_ev 4.9125

PM7_Back_Donation_Energy_ev -1.110625

PM7_Electrophilicity_ev 2.7161121271806414

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

SMILES c1cc(cnc1)C2CCN(C2)C(=O)C3(CC3)c4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)C1(CC1)C(=O)N1CC[C@H](C1)c1cccnc1

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

InChI_3D 1S/C19H19ClN2O/c20-17-5-3-16(4-6-17)19(8-9-19)18(23)22-11-7-15(13-22)14-2-1-10-21-12-14/h1-6,10,12,15H,7-9,11,13H2/t15-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,15,13,14,7,16,8,17,10,18,9,11,12,19,23,20,21,22/E:(3,4)(5,6)(8,9)/rA:42cCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;;;s13;;s15;;s10s15s17;s9s12s13s14;d7s8;s12s16s17;d12;s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;;5.5121,4.6492,0;6.3207,3.1142,0;6.4015,5.1177,0;7.2101,3.5826,0;-.8675,1.5027,0;.8675,1.5027,0;5.4763,3.6498,0;.8675,.4975,0;7.255,4.5868,0;4.4611,1.1674,0;3.3136,3.6257,0;2.9351,2.7001,0;3.124,-1.0521,0;3.9902,-.5525,0;2.7897,.535,0;2.3818,-.3797,0;3.9279,2.8342,0;0,2.0104,0;3.7885,.4273,0;5.4383,.955,0;8.1397,5.0528,0;-1.3001,.2469,0;0,-.5,0;5.0887,4.9152,0;6.3006,2.6146,0;6.4194,5.6174,0;7.6323,3.3148,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8906,3.8922,0;3.6495,3.9961,0;2.9152,2.2005,0;2.4465,2.8063,0;2.7517,-1.3859,0;3.4173,-1.457,0;4.1924,-1.0098,0;4.4664,-.4001,0;2.8947,1.0239,0;2.3144,.6902,0;2.087,-.7835,0;

Duplicates CHEMBL5197061_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197061_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197061_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197061_s0.sdf

Formula	C₁₉H₁₉ClN₂O
MW	326.82
InChIKey	LMGXNFIJMLHZMK-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	3.24
logP	3.7206
PSA	33.2
MR	95.015
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.8359
PM7_Total_Energy_ev	-3523.67418
PM7_Electronic_Energy_ev	-27003.06794
PM7_Dipole_Debye	2.80349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.355
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	344.4
PM7_COSMO_Volue_cubic_ang	394.69
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	9.355
PM7_Energy_Gap_ev	8.885
PM7_Global_Hardness_ev	4.4425
PM7_Global_Softness_ev	0.22509848058525606
PM7_Chemical_Potential_ev	-4.9125
PM7_Electronigativity_ev	4.9125
PM7_Back_Donation_Energy_ev	-1.110625
PM7_Electrophilicity_ev	2.7161121271806414
OPENEYE_Name	[1-(4-chlorophenyl)cyclopropyl]-[(3~{S})-3-(3-pyridyl)pyrrolidin-1-yl]methanone
SMILES	c1cc(cnc1)C2CCN(C2)C(=O)C3(CC3)c4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)C1(CC1)C(=O)N1CC[C@H](C1)c1cccnc1
InChI	1/C19H19ClN2O/c20-17-5-3-16(4-6-17)19(8-9-19)18(23)22-11-7-15(13-22)14-2-1-10-21-12-14/h1-6,10,12,15H,7-9,11,13H2
InChI_3D	1S/C19H19ClN2O/c20-17-5-3-16(4-6-17)19(8-9-19)18(23)22-11-7-15(13-22)14-2-1-10-21-12-14/h1-6,10,12,15H,7-9,11,13H2/t15-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,15,13,14,7,16,8,17,10,18,9,11,12,19,23,20,21,22/E:(3,4)(5,6)(8,9)/rA:42cCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;;;s13;;s15;;s10s15s17;s9s12s13s14;d7s8;s12s16s17;d12;s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;;5.5121,4.6492,0;6.3207,3.1142,0;6.4015,5.1177,0;7.2101,3.5826,0;-.8675,1.5027,0;.8675,1.5027,0;5.4763,3.6498,0;.8675,.4975,0;7.255,4.5868,0;4.4611,1.1674,0;3.3136,3.6257,0;2.9351,2.7001,0;3.124,-1.0521,0;3.9902,-.5525,0;2.7897,.535,0;2.3818,-.3797,0;3.9279,2.8342,0;0,2.0104,0;3.7885,.4273,0;5.4383,.955,0;8.1397,5.0528,0;-1.3001,.2469,0;0,-.5,0;5.0887,4.9152,0;6.3006,2.6146,0;6.4194,5.6174,0;7.6323,3.3148,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8906,3.8922,0;3.6495,3.9961,0;2.9152,2.2005,0;2.4465,2.8063,0;2.7517,-1.3859,0;3.4173,-1.457,0;4.1924,-1.0098,0;4.4664,-.4001,0;2.8947,1.0239,0;2.3144,.6902,0;2.087,-.7835,0;
Duplicates	CHEMBL5197061_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197061_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197061_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197061_s0.sdf