CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101645_s0_p7 (1756)

Formula C₁₈H₂₃N₂O

MW 283.39

InChIKey MRTRSVIAPJHYNC-DGHTYJCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 2.5393

PSA 24.75

MR 93.0037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.90487

PM7_Total_Energy_ev -3181.47177

PM7_Electronic_Energy_ev -24954.82311

PM7_Dipole_Debye 9.32723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.027

PM7_LUMO_Energy_ev -3.462

PM7_COSMO_Area_square_ang 322.01

PM7_COSMO_Volue_cubic_ang 370.48

PM7_Electron_Affinity_ev 3.462

PM7_Ionization_Energy_ev 12.027

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -7.7445

PM7_Electronigativity_ev 7.7445

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 7.002601313485114

OPENEYE_Name 1-[(1~{R})-1-phenyl-4-pyrrolidin-1-ium-1-yl-but-2-ynyl]pyrrolidin-2-one

SMILES C(#CC(c1ccccc1)N2C(=O)CCC2)C[NH+]3CCCC3

Canonical_SMILES O=C1CCCN1[C@H](c1ccccc1)C#CC[NH+]1CCCC1

InChI 1/C18H22N2O/c21-18-11-7-15-20(18)17(16-8-2-1-3-9-16)10-6-14-19-12-4-5-13-19/h1-3,8-9,17H,4-5,7,11-15H2/p+1/fC18H23N2O/h19H/q+1

InChI_3D 1S/C18H22N2O/c21-18-11-7-15-20(18)17(16-8-2-1-3-9-16)10-6-14-19-12-4-5-13-19/h1-3,8-9,17H,4-5,7,11-15H2/p+1/t17-/m0/s1

AuxInfo 1/1/N:3,4,5,12,13,1,11,6,7,2,10,15,16,17,14,8,18,9,20,19,21/E:(2,3)(4,5)(8,9)(12,13)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s9;s10;;s12;s11;s12;s13;s1;s2s8;s9s14s18;s15s16s17;d9;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:-1.5007,2.5395,0;-.5007,2.5411,0;.4947,5.553,0;1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;.4977,3.5426,0;-.3065,.9518,0;;1.0015,0,0;-5.0611,3.9402,0;-5.7317,3.1964,0;1.3133,.9518,0;-4.1489,3.5305,0;-5.2336,2.3275,0;-2.5007,2.538,0;.4993,2.5426,0;.5008,1.5426,0;-4.2507,2.5353,0;-1.2577,1.2604,0;.4939,6.053,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-5.4652,4.2347,0;-4.8101,4.3726,0;-6.1369,2.9034,0;-6.0657,3.5685,0;1.5638,1.3845,0;1.7697,.7476,0;-3.9938,4.0059,0;-3.6598,3.427,0;-5.0799,1.8517,0;-5.6908,2.1252,0;-2.5,2.038,0;-2.5015,3.038,0;.9993,2.5434,0;-4.1983,2.0381,0;

Duplicates CHEMBL101645_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101645_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101645_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101645_s0_p7.sdf

Formula	C₁₈H₂₃N₂O
MW	283.39
InChIKey	MRTRSVIAPJHYNC-DGHTYJCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	2.5393
PSA	24.75
MR	93.0037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.90487
PM7_Total_Energy_ev	-3181.47177
PM7_Electronic_Energy_ev	-24954.82311
PM7_Dipole_Debye	9.32723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.027
PM7_LUMO_Energy_ev	-3.462
PM7_COSMO_Area_square_ang	322.01
PM7_COSMO_Volue_cubic_ang	370.48
PM7_Electron_Affinity_ev	3.462
PM7_Ionization_Energy_ev	12.027
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-7.7445
PM7_Electronigativity_ev	7.7445
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	7.002601313485114
OPENEYE_Name	1-[(1~{R})-1-phenyl-4-pyrrolidin-1-ium-1-yl-but-2-ynyl]pyrrolidin-2-one
SMILES	C(#CC(c1ccccc1)N2C(=O)CCC2)C[NH+]3CCCC3
Canonical_SMILES	O=C1CCCN1[C@H](c1ccccc1)C#CC[NH+]1CCCC1
InChI	1/C18H22N2O/c21-18-11-7-15-20(18)17(16-8-2-1-3-9-16)10-6-14-19-12-4-5-13-19/h1-3,8-9,17H,4-5,7,11-15H2/p+1/fC18H23N2O/h19H/q+1
InChI_3D	1S/C18H22N2O/c21-18-11-7-15-20(18)17(16-8-2-1-3-9-16)10-6-14-19-12-4-5-13-19/h1-3,8-9,17H,4-5,7,11-15H2/p+1/t17-/m0/s1
AuxInfo	1/1/N:3,4,5,12,13,1,11,6,7,2,10,15,16,17,14,8,18,9,20,19,21/E:(2,3)(4,5)(8,9)(12,13)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s9;s10;;s12;s11;s12;s13;s1;s2s8;s9s14s18;s15s16s17;d9;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:-1.5007,2.5395,0;-.5007,2.5411,0;.4947,5.553,0;1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;.4977,3.5426,0;-.3065,.9518,0;;1.0015,0,0;-5.0611,3.9402,0;-5.7317,3.1964,0;1.3133,.9518,0;-4.1489,3.5305,0;-5.2336,2.3275,0;-2.5007,2.538,0;.4993,2.5426,0;.5008,1.5426,0;-4.2507,2.5353,0;-1.2577,1.2604,0;.4939,6.053,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-5.4652,4.2347,0;-4.8101,4.3726,0;-6.1369,2.9034,0;-6.0657,3.5685,0;1.5638,1.3845,0;1.7697,.7476,0;-3.9938,4.0059,0;-3.6598,3.427,0;-5.0799,1.8517,0;-5.6908,2.1252,0;-2.5,2.038,0;-2.5015,3.038,0;.9993,2.5434,0;-4.1983,2.0381,0;
Duplicates	CHEMBL101645_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101645_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101645_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101645_s0_p7.sdf