CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101645_s0_p0 (1755)

Formula C₁₈H₂₂N₂O

MW 282.38

InChIKey MRTRSVIAPJHYNC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 2.3251

PSA 23.55

MR 92.041

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.44024

PM7_Total_Energy_ev -3173.87977

PM7_Electronic_Energy_ev -24067.92057

PM7_Dipole_Debye 4.27329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev 0.091

PM7_COSMO_Area_square_ang 322.97

PM7_COSMO_Volue_cubic_ang 369.35

PM7_Electron_Affinity_ev -0.091

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 9.109

PM7_Global_Hardness_ev 4.5545

PM7_Global_Softness_ev 0.2195630694917115

PM7_Chemical_Potential_ev -4.4635

PM7_Electronigativity_ev 4.4635

PM7_Back_Donation_Energy_ev -1.138625

PM7_Electrophilicity_ev 2.1871591008892306

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

SMILES C(#CC(c1ccccc1)N2C(=O)CCC2)CN3CCCC3

Canonical_SMILES O=C1CCCN1[C@H](c1ccccc1)C#CCN1CCCC1

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

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/t17-/m0/s1

AuxInfo 1/0/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)/rA:43cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.0433,3.0373,0;-5.0433,2.0358,0;1.3133,.9518,0;-4.0915,3.3438,0;-4.0915,1.724,0;-2.5007,2.538,0;.4993,2.5426,0;.5008,1.5426,0;-3.5007,2.5365,0;-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;-5.5406,2.9855,0;-5.1464,3.5265,0;-5.1481,1.5469,0;-5.5405,2.0884,0;1.5638,1.3845,0;1.7697,.7476,0;-4.2946,3.8007,0;-3.6589,3.5944,0;-3.6588,1.4735,0;-4.2957,1.2676,0;-2.5,2.038,0;-2.5015,3.038,0;.9993,2.5434,0;

Duplicates CHEMBL101645_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101645_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101645_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101645_s0_p0.sdf

Formula	C₁₈H₂₂N₂O
MW	282.38
InChIKey	MRTRSVIAPJHYNC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	2.3251
PSA	23.55
MR	92.041
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.44024
PM7_Total_Energy_ev	-3173.87977
PM7_Electronic_Energy_ev	-24067.92057
PM7_Dipole_Debye	4.27329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	0.091
PM7_COSMO_Area_square_ang	322.97
PM7_COSMO_Volue_cubic_ang	369.35
PM7_Electron_Affinity_ev	-0.091
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	9.109
PM7_Global_Hardness_ev	4.5545
PM7_Global_Softness_ev	0.2195630694917115
PM7_Chemical_Potential_ev	-4.4635
PM7_Electronigativity_ev	4.4635
PM7_Back_Donation_Energy_ev	-1.138625
PM7_Electrophilicity_ev	2.1871591008892306
OPENEYE_Name	1-[(1~{R})-1-phenyl-4-pyrrolidin-1-yl-but-2-ynyl]pyrrolidin-2-one
SMILES	C(#CC(c1ccccc1)N2C(=O)CCC2)CN3CCCC3
Canonical_SMILES	O=C1CCCN1[C@H](c1ccccc1)C#CCN1CCCC1
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
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/t17-/m0/s1
AuxInfo	1/0/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)/rA:43cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.0433,3.0373,0;-5.0433,2.0358,0;1.3133,.9518,0;-4.0915,3.3438,0;-4.0915,1.724,0;-2.5007,2.538,0;.4993,2.5426,0;.5008,1.5426,0;-3.5007,2.5365,0;-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;-5.5406,2.9855,0;-5.1464,3.5265,0;-5.1481,1.5469,0;-5.5405,2.0884,0;1.5638,1.3845,0;1.7697,.7476,0;-4.2946,3.8007,0;-3.6589,3.5944,0;-3.6588,1.4735,0;-4.2957,1.2676,0;-2.5,2.038,0;-2.5015,3.038,0;.9993,2.5434,0;
Duplicates	CHEMBL101645_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101645_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101645_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101645_s0_p0.sdf