CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194442_p7 (2537053)

Formula C₁₉H₂₀ClN₂O

MW 327.83

InChIKey KSRPCTNRBPRPAK-VKQPRFMZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.8088

PSA 36.92

MR 100.368

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.63844

PM7_Total_Energy_ev -3531.64754

PM7_Electronic_Energy_ev -26640.00633

PM7_Dipole_Debye 8.61203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.153

PM7_LUMO_Energy_ev -3.661

PM7_COSMO_Area_square_ang 347.53

PM7_COSMO_Volue_cubic_ang 391.41

PM7_Electron_Affinity_ev 3.661

PM7_Ionization_Energy_ev 12.153

PM7_Energy_Gap_ev 8.492

PM7_Global_Hardness_ev 4.246

PM7_Global_Softness_ev 0.23551577955723033

PM7_Chemical_Potential_ev -7.907

PM7_Electronigativity_ev 7.907

PM7_Back_Donation_Energy_ev -1.0615

PM7_Electrophilicity_ev 7.3622996938294865

OPENEYE_Name [(2~{R},4~{S})-4-(4-chlorophenyl)pyrrolidin-1-ium-2-yl]-isoindolin-2-yl-methanone

SMILES c1ccc2c(c1)CN(C2)C(=O)C3CC(C[NH2+]3)c4ccc(cc4)Cl

Canonical_SMILES O=C([C@@H]1[NH2+]C[C@@H](C1)c1ccc(cc1)Cl)N1Cc2c(C1)cccc2

InChI 1/C19H19ClN2O/c20-17-7-5-13(6-8-17)16-9-18(21-10-16)19(23)22-11-14-3-1-2-4-15(14)12-22/h1-8,16,18,21H,9-12H2/p+1/fC19H20ClN2O/h21H/q+1

InChI_3D 1S/C19H19ClN2O/c20-17-7-5-13(6-8-17)16-9-18(21-10-16)19(23)22-11-14-3-1-2-4-15(14)12-22/h1-8,16,18,21H,9-12H2/p+1/t16-,18-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,16,17,14,15,9,10,11,18,12,19,13,23,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;;s10;s11;;;s9s16s17;s13s16;s17s19;s13s14s15;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;8.4807,-3.7235,0;9.1847,-2.1378,0;9.3994,-4.1314,0;10.1034,-2.5457,0;8.378,-2.7288,0;1.736,0,0;1.736,-1.0071,0;10.2155,-3.5445,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;5.9686,-1.4296,0;6.4708,-2.9718,0;6.7785,-2.0187,0;5.1609,-2.019,0;5.4662,-2.9717,0;3.2858,-.5036,0;4.7857,.3625,0;11.1294,-3.9503,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;8.0761,-4.0173,0;9.1312,-1.6407,0;9.4508,-4.6288,0;10.5068,-2.2501,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;6.3031,-1.0579,0;5.6336,-1.0584,0;6.4188,-3.4691,0;6.96,-3.0752,0;7.0284,-1.5856,0;4.7037,-2.2215,0;4.9769,-3.0743,0;5.5178,-3.469,0;

Duplicates CHEMBL5194442_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194442_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194442_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194442_p7.sdf

Formula	C₁₉H₂₀ClN₂O
MW	327.83
InChIKey	KSRPCTNRBPRPAK-VKQPRFMZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.8088
PSA	36.92
MR	100.368
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.63844
PM7_Total_Energy_ev	-3531.64754
PM7_Electronic_Energy_ev	-26640.00633
PM7_Dipole_Debye	8.61203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.153
PM7_LUMO_Energy_ev	-3.661
PM7_COSMO_Area_square_ang	347.53
PM7_COSMO_Volue_cubic_ang	391.41
PM7_Electron_Affinity_ev	3.661
PM7_Ionization_Energy_ev	12.153
PM7_Energy_Gap_ev	8.492
PM7_Global_Hardness_ev	4.246
PM7_Global_Softness_ev	0.23551577955723033
PM7_Chemical_Potential_ev	-7.907
PM7_Electronigativity_ev	7.907
PM7_Back_Donation_Energy_ev	-1.0615
PM7_Electrophilicity_ev	7.3622996938294865
OPENEYE_Name	[(2~{R},4~{S})-4-(4-chlorophenyl)pyrrolidin-1-ium-2-yl]-isoindolin-2-yl-methanone
SMILES	c1ccc2c(c1)CN(C2)C(=O)C3CC(C[NH2+]3)c4ccc(cc4)Cl
Canonical_SMILES	O=C([C@@H]1[NH2+]C[C@@H](C1)c1ccc(cc1)Cl)N1Cc2c(C1)cccc2
InChI	1/C19H19ClN2O/c20-17-7-5-13(6-8-17)16-9-18(21-10-16)19(23)22-11-14-3-1-2-4-15(14)12-22/h1-8,16,18,21H,9-12H2/p+1/fC19H20ClN2O/h21H/q+1
InChI_3D	1S/C19H19ClN2O/c20-17-7-5-13(6-8-17)16-9-18(21-10-16)19(23)22-11-14-3-1-2-4-15(14)12-22/h1-8,16,18,21H,9-12H2/p+1/t16-,18-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,16,17,14,15,9,10,11,18,12,19,13,23,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;;s10;s11;;;s9s16s17;s13s16;s17s19;s13s14s15;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;8.4807,-3.7235,0;9.1847,-2.1378,0;9.3994,-4.1314,0;10.1034,-2.5457,0;8.378,-2.7288,0;1.736,0,0;1.736,-1.0071,0;10.2155,-3.5445,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;5.9686,-1.4296,0;6.4708,-2.9718,0;6.7785,-2.0187,0;5.1609,-2.019,0;5.4662,-2.9717,0;3.2858,-.5036,0;4.7857,.3625,0;11.1294,-3.9503,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;8.0761,-4.0173,0;9.1312,-1.6407,0;9.4508,-4.6288,0;10.5068,-2.2501,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;6.3031,-1.0579,0;5.6336,-1.0584,0;6.4188,-3.4691,0;6.96,-3.0752,0;7.0284,-1.5856,0;4.7037,-2.2215,0;4.9769,-3.0743,0;5.5178,-3.469,0;
Duplicates	CHEMBL5194442_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194442_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194442_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194442_p7.sdf