CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194579_s0 (2537196)

Formula C₁₉H₁₉NO

MW 277.37

InChIKey ACHNSUZRNPPIPW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

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 3.71

logP 4.0701

PSA 20.31

MR 88.6175

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.31857

PM7_Total_Energy_ev -3070.98577

PM7_Electronic_Energy_ev -23514.38857

PM7_Dipole_Debye 1.93932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.24

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 300.78

PM7_COSMO_Volue_cubic_ang 349.15

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 8.24

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -4.362

PM7_Electronigativity_ev 4.362

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 2.453203197524497

OPENEYE_Name (3~{S})-3-phenyl-7-pyrrolidin-1-yl-indan-1-one

SMILES c1ccc(cc1)C2c3cccc(c3C(=O)C2)N4CCCC4

Canonical_SMILES O=C1C[C@H](c2c1c(ccc2)N1CCCC1)c1ccccc1

InChI 1/C19H19NO/c21-18-13-16(14-7-2-1-3-8-14)15-9-6-10-17(19(15)18)20-11-4-5-12-20/h1-3,6-10,16H,4-5,11-13H2

InChI_3D 1S/C19H19NO/c21-18-13-16(14-7-2-1-3-8-14)15-9-6-10-17(19(15)18)20-11-4-5-12-20/h1-3,6-10,16H,4-5,11-13H2/t16-/m0/s1

AuxInfo 1/0/N:1,2,3,15,16,4,5,6,7,8,17,18,14,10,11,19,12,13,9,20,21/E:(2,3)(4,5)(7,8)(11,12)/rA:40cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;s13;;s15;s15;s16;s10s11s14;s12s17s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:5.5739,6.2482,0;5.5789,5.2482,0;4.7082,6.7489,0;-.3719,4.0445,0;4.7094,4.7437,0;3.8388,6.2445,0;.4951,4.5542,0;-.3698,3.0387,0;1.3662,3.041,0;3.835,5.2393,0;1.3641,4.0481,0;.4993,2.5426,0;2.3247,2.7317,0;2.915,3.5478,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.3213,4.3611,0;.5008,1.5426,0;2.6356,1.7813,0;6.0064,6.4991,0;6.0128,4.9997,0;4.7079,7.2489,0;-.8061,4.2923,0;4.712,4.2437,0;3.406,6.4948,0;.494,5.0542,0;-.8019,2.7872,0;3.2858,3.8831,0;3.2873,3.214,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.117,4.8175,0;

Duplicates CHEMBL5194579_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194579_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194579_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194579_s0.sdf

Formula	C₁₉H₁₉NO
MW	277.37
InChIKey	ACHNSUZRNPPIPW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
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	3.71
logP	4.0701
PSA	20.31
MR	88.6175
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.31857
PM7_Total_Energy_ev	-3070.98577
PM7_Electronic_Energy_ev	-23514.38857
PM7_Dipole_Debye	1.93932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.24
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	300.78
PM7_COSMO_Volue_cubic_ang	349.15
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	8.24
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-4.362
PM7_Electronigativity_ev	4.362
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	2.453203197524497
OPENEYE_Name	(3~{S})-3-phenyl-7-pyrrolidin-1-yl-indan-1-one
SMILES	c1ccc(cc1)C2c3cccc(c3C(=O)C2)N4CCCC4
Canonical_SMILES	O=C1C[C@H](c2c1c(ccc2)N1CCCC1)c1ccccc1
InChI	1/C19H19NO/c21-18-13-16(14-7-2-1-3-8-14)15-9-6-10-17(19(15)18)20-11-4-5-12-20/h1-3,6-10,16H,4-5,11-13H2
InChI_3D	1S/C19H19NO/c21-18-13-16(14-7-2-1-3-8-14)15-9-6-10-17(19(15)18)20-11-4-5-12-20/h1-3,6-10,16H,4-5,11-13H2/t16-/m0/s1
AuxInfo	1/0/N:1,2,3,15,16,4,5,6,7,8,17,18,14,10,11,19,12,13,9,20,21/E:(2,3)(4,5)(7,8)(11,12)/rA:40cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;s13;;s15;s15;s16;s10s11s14;s12s17s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:5.5739,6.2482,0;5.5789,5.2482,0;4.7082,6.7489,0;-.3719,4.0445,0;4.7094,4.7437,0;3.8388,6.2445,0;.4951,4.5542,0;-.3698,3.0387,0;1.3662,3.041,0;3.835,5.2393,0;1.3641,4.0481,0;.4993,2.5426,0;2.3247,2.7317,0;2.915,3.5478,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.3213,4.3611,0;.5008,1.5426,0;2.6356,1.7813,0;6.0064,6.4991,0;6.0128,4.9997,0;4.7079,7.2489,0;-.8061,4.2923,0;4.712,4.2437,0;3.406,6.4948,0;.494,5.0542,0;-.8019,2.7872,0;3.2858,3.8831,0;3.2873,3.214,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.117,4.8175,0;
Duplicates	CHEMBL5194579_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194579_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194579_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194579_s0.sdf