CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101646_s0_p0 (1757)

Formula C₁₈H₂₂N₂O

MW 282.38

InChIKey ABWIEWBRXMOWNZ-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 4

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 2.78

logP 1.9775

PSA 23.55

MR 92.041

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.38657

PM7_Total_Energy_ev -3173.85141

PM7_Electronic_Energy_ev -24860.57556

PM7_Dipole_Debye 5.75077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev 0.323

PM7_COSMO_Area_square_ang 309.49

PM7_COSMO_Volue_cubic_ang 373.72

PM7_Electron_Affinity_ev -0.323

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 9.282

PM7_Global_Hardness_ev 4.641

PM7_Global_Softness_ev 0.21547080370609784

PM7_Chemical_Potential_ev -4.318

PM7_Electronigativity_ev 4.318

PM7_Back_Donation_Energy_ev -1.16025

PM7_Electrophilicity_ev 2.008739926739927

OPENEYE_Name (3~{S})-3-phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one

SMILES C(#CCN1CCCC1)CN2C(=O)C(CC2)c3ccccc3

Canonical_SMILES O=C1N(CC[C@H]1c1ccccc1)CC#CCN1CCCC1

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

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

AuxInfo 1/0/N:3,4,5,10,11,2,1,6,7,12,13,14,18,17,15,8,16,9,20,19,21/E:(2,3)(4,5)(8,9)(11,12)/rA:43cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;;s10;s11;s12;s8s9s12;s1;s2;s9s15s17;s13s14s18;d9;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;/rC:-.5038,3.5426,0;-.5053,4.5426,0;-.6117,-3.7401,0;-1.5261,-3.3352,0;.1996,-3.1554,0;-1.6303,-2.3355,0;.0954,-2.1556,0;-.8201,-1.7406,0;-1.308,.9518,0;-.0075,8.0852,0;-1.009,8.0852,0;;.299,7.1334,0;-1.3208,7.1334,0;.3118,.9518,0;-1.0015,0,0;-.5022,2.5426,0;-.5068,5.5426,0;-.5007,1.5426,0;-.5083,6.5426,0;-2.2592,1.2604,0;-.5599,-4.2374,0;-1.9304,-3.6294,0;.6559,-3.3598,0;-2.0875,-2.133,0;.501,-1.8633,0;-.0594,8.5825,0;.4817,8.1883,0;-1.4979,8.1899,0;-.9564,8.5824,0;.4889,-.1047,0;-.0527,-.4972,0;.7559,7.3365,0;.5496,6.7007,0;-1.5713,6.7006,0;-1.7773,7.3376,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-.0022,2.5434,0;-1.0022,2.5418,0;-1.0068,5.5418,0;-.0068,5.5434,0;

Duplicates CHEMBL101646_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101646_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101646_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101646_s0_p0.sdf

Formula	C₁₈H₂₂N₂O
MW	282.38
InChIKey	ABWIEWBRXMOWNZ-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	4
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	2.78
logP	1.9775
PSA	23.55
MR	92.041
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.38657
PM7_Total_Energy_ev	-3173.85141
PM7_Electronic_Energy_ev	-24860.57556
PM7_Dipole_Debye	5.75077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	0.323
PM7_COSMO_Area_square_ang	309.49
PM7_COSMO_Volue_cubic_ang	373.72
PM7_Electron_Affinity_ev	-0.323
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	9.282
PM7_Global_Hardness_ev	4.641
PM7_Global_Softness_ev	0.21547080370609784
PM7_Chemical_Potential_ev	-4.318
PM7_Electronigativity_ev	4.318
PM7_Back_Donation_Energy_ev	-1.16025
PM7_Electrophilicity_ev	2.008739926739927
OPENEYE_Name	(3~{S})-3-phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILES	C(#CCN1CCCC1)CN2C(=O)C(CC2)c3ccccc3
Canonical_SMILES	O=C1N(CC[C@H]1c1ccccc1)CC#CCN1CCCC1
InChI	1/C18H22N2O/c21-18-17(16-8-2-1-3-9-16)10-15-20(18)14-7-6-13-19-11-4-5-12-19/h1-3,8-9,17H,4-5,10-15H2
InChI_3D	1S/C18H22N2O/c21-18-17(16-8-2-1-3-9-16)10-15-20(18)14-7-6-13-19-11-4-5-12-19/h1-3,8-9,17H,4-5,10-15H2/t17-/m0/s1
AuxInfo	1/0/N:3,4,5,10,11,2,1,6,7,12,13,14,18,17,15,8,16,9,20,19,21/E:(2,3)(4,5)(8,9)(11,12)/rA:43cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;;s10;s11;s12;s8s9s12;s1;s2;s9s15s17;s13s14s18;d9;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;/rC:-.5038,3.5426,0;-.5053,4.5426,0;-.6117,-3.7401,0;-1.5261,-3.3352,0;.1996,-3.1554,0;-1.6303,-2.3355,0;.0954,-2.1556,0;-.8201,-1.7406,0;-1.308,.9518,0;-.0075,8.0852,0;-1.009,8.0852,0;;.299,7.1334,0;-1.3208,7.1334,0;.3118,.9518,0;-1.0015,0,0;-.5022,2.5426,0;-.5068,5.5426,0;-.5007,1.5426,0;-.5083,6.5426,0;-2.2592,1.2604,0;-.5599,-4.2374,0;-1.9304,-3.6294,0;.6559,-3.3598,0;-2.0875,-2.133,0;.501,-1.8633,0;-.0594,8.5825,0;.4817,8.1883,0;-1.4979,8.1899,0;-.9564,8.5824,0;.4889,-.1047,0;-.0527,-.4972,0;.7559,7.3365,0;.5496,6.7007,0;-1.5713,6.7006,0;-1.7773,7.3376,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-.0022,2.5434,0;-1.0022,2.5418,0;-1.0068,5.5418,0;-.0068,5.5434,0;
Duplicates	CHEMBL101646_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101646_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101646_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101646_s0_p0.sdf