CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186925_s0 (2528806)

Formula C₂₀H₂₀ClNO

MW 325.84

InChIKey MGFIAQUDEDEXGA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 4.6732

PSA 20.31

MR 97.22

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.43095

PM7_Total_Energy_ev -3473.93819

PM7_Electronic_Energy_ev -27853.2884

PM7_Dipole_Debye 4.48468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.277

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 332.7

PM7_COSMO_Volue_cubic_ang 401.77

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 9.277

PM7_Energy_Gap_ev 8.955

PM7_Global_Hardness_ev 4.4775

PM7_Global_Softness_ev 0.22333891680625348

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -1.119375

PM7_Electrophilicity_ev 2.5723283361250697

OPENEYE_Name [1-(4-chlorophenyl)cyclopropyl]-[(2~{S})-2-phenylpyrrolidin-1-yl]methanone

SMILES c1ccc(cc1)C2CCCN2C(=O)C3(CC3)c4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)C1(CC1)C(=O)N1CCC[C@H]1c1ccccc1

InChI 1/C20H20ClNO/c21-17-10-8-16(9-11-17)20(12-13-20)19(23)22-14-4-7-18(22)15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2

InChI_3D 1S/C20H20ClNO/c21-17-10-8-16(9-11-17)20(12-13-20)19(23)22-14-4-7-18(22)15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2/t18-/m0/s1

AuxInfo 1/0/N:1,2,3,14,4,5,15,6,7,8,9,16,17,18,10,11,12,19,13,20,23,21,22/E:(2,3)(5,6)(8,9)(10,11)(12,13)/rA:43cCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s16;s14;s10s15;s11s13s16s17;s13s18s19;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:4.7459,-.5837,0;3.9376,-1.1724,0;4.646,.4114,0;3.02,-.762,0;3.7284,.8218,0;-1.0695,5.8238,0;.5622,5.2341,0;-.7279,6.7692,0;.9038,6.1795,0;2.9108,.2372,0;-.4228,5.0611,0;.2606,6.9518,0;.4993,2.5426,0;;1.0015,0,0;-2.0048,3.5863,0;-1.661,2.6473,0;-.3065,.9518,0;1.3133,.9518,0;-1.0176,3.4153,0;.5008,1.5426,0;1.3645,3.0439,0;.6005,7.8923,0;5.2024,-.7878,0;3.9897,-1.6697,0;5.0515,.704,0;2.6158,-1.0563,0;3.6785,1.3193,0;-1.5616,5.7352,0;.8839,4.8513,0;-1.0512,7.1505,0;1.3963,6.2659,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.497,3.4984,0;-2.0061,4.0863,0;-1.3391,2.2646,0;-2.0936,2.3966,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;

Duplicates CHEMBL5186925_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186925_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186925_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186925_s0.sdf

Formula	C₂₀H₂₀ClNO
MW	325.84
InChIKey	MGFIAQUDEDEXGA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	4.6732
PSA	20.31
MR	97.22
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.43095
PM7_Total_Energy_ev	-3473.93819
PM7_Electronic_Energy_ev	-27853.2884
PM7_Dipole_Debye	4.48468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.277
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	332.7
PM7_COSMO_Volue_cubic_ang	401.77
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	9.277
PM7_Energy_Gap_ev	8.955
PM7_Global_Hardness_ev	4.4775
PM7_Global_Softness_ev	0.22333891680625348
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-1.119375
PM7_Electrophilicity_ev	2.5723283361250697
OPENEYE_Name	[1-(4-chlorophenyl)cyclopropyl]-[(2~{S})-2-phenylpyrrolidin-1-yl]methanone
SMILES	c1ccc(cc1)C2CCCN2C(=O)C3(CC3)c4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)C1(CC1)C(=O)N1CCC[C@H]1c1ccccc1
InChI	1/C20H20ClNO/c21-17-10-8-16(9-11-17)20(12-13-20)19(23)22-14-4-7-18(22)15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2
InChI_3D	1S/C20H20ClNO/c21-17-10-8-16(9-11-17)20(12-13-20)19(23)22-14-4-7-18(22)15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2/t18-/m0/s1
AuxInfo	1/0/N:1,2,3,14,4,5,15,6,7,8,9,16,17,18,10,11,12,19,13,20,23,21,22/E:(2,3)(5,6)(8,9)(10,11)(12,13)/rA:43cCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s16;s14;s10s15;s11s13s16s17;s13s18s19;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:4.7459,-.5837,0;3.9376,-1.1724,0;4.646,.4114,0;3.02,-.762,0;3.7284,.8218,0;-1.0695,5.8238,0;.5622,5.2341,0;-.7279,6.7692,0;.9038,6.1795,0;2.9108,.2372,0;-.4228,5.0611,0;.2606,6.9518,0;.4993,2.5426,0;;1.0015,0,0;-2.0048,3.5863,0;-1.661,2.6473,0;-.3065,.9518,0;1.3133,.9518,0;-1.0176,3.4153,0;.5008,1.5426,0;1.3645,3.0439,0;.6005,7.8923,0;5.2024,-.7878,0;3.9897,-1.6697,0;5.0515,.704,0;2.6158,-1.0563,0;3.6785,1.3193,0;-1.5616,5.7352,0;.8839,4.8513,0;-1.0512,7.1505,0;1.3963,6.2659,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.497,3.4984,0;-2.0061,4.0863,0;-1.3391,2.2646,0;-2.0936,2.3966,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;
Duplicates	CHEMBL5186925_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186925_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186925_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186925_s0.sdf