CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106954_p0 (7385)

Formula C₁₉H₂₇N₃O

MW 313.44

InChIKey YZFUGRMMNLCANV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 2.61748

PSA 47.34

MR 96.793

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.95238

PM7_Total_Energy_ev -3551.68434

PM7_Electronic_Energy_ev -29541.14234

PM7_Dipole_Debye 8.50262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 354.25

PM7_COSMO_Volue_cubic_ang 429.85

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -4.6865

PM7_Electronigativity_ev 4.6865

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 2.6382321021021022

OPENEYE_Name 2-(4-cyanophenyl)-~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ylmethyl)propyl]acetamide

SMILES C(#N)c1ccc(cc1)CC(=O)N(C)C(CN2CCCC2)C(C)C

Canonical_SMILES CC([C@H](N(C(=O)Cc1ccc(cc1)C#N)C)CN1CCCC1)C

InChI 1/C19H27N3O/c1-15(2)18(14-22-10-4-5-11-22)21(3)19(23)12-16-6-8-17(13-20)9-7-16/h6-9,15,18H,4-5,10-12,14H2,1-3H3

InChI_3D 1S/C19H27N3O/c1-15(2)18(14-22-10-4-5-11-22)21(3)19(23)12-16-6-8-17(13-20)9-7-16/h6-9,15,18H,4-5,10-12,14H2,1-3H3/t18-/m1/s1

AuxInfo 1/0/N:13,14,15,9,10,4,5,2,3,11,12,16,1,17,18,7,6,19,8,20,22,21,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;;s9;s9;s10;;;;s7s8;;s13s14;s17s18;t1;s11s12s17;s8s15s19;d8;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:-6.014,4.3987,0;-4.5151,3.5335,0;-4.5178,5.2685,0;-3.51,3.535,0;-3.5126,5.27,0;-5.014,4.4002,0;-3.0036,4.4033,0;-1.0036,4.4063,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.4962,4.5441,0;2.4977,3.5457,0;-1.0009,2.6743,0;-2.0036,4.4048,0;.4993,2.5426,0;1.4977,3.5441,0;.4977,3.5426,0;-7.014,4.3971,0;.5008,1.5426,0;-.5023,3.5411,0;-.5049,5.2731,0;-4.7651,3.1004,0;-4.7691,5.7007,0;-3.2606,3.1016,0;-3.2645,5.7041,0;.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;1.9962,4.5449,0;.9962,4.5434,0;1.4954,5.0441,0;2.4985,3.0457,0;2.497,4.0457,0;2.9977,3.5464,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0028,3.9048,0;-2.0043,4.9048,0;.9993,2.5434,0;-.0007,2.5418,0;1.4985,3.0441,0;.497,4.0426,0;

Duplicates CHEMBL106954_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106954_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106954_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106954_p0.sdf

Formula	C₁₉H₂₇N₃O
MW	313.44
InChIKey	YZFUGRMMNLCANV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	2.61748
PSA	47.34
MR	96.793
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.95238
PM7_Total_Energy_ev	-3551.68434
PM7_Electronic_Energy_ev	-29541.14234
PM7_Dipole_Debye	8.50262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	354.25
PM7_COSMO_Volue_cubic_ang	429.85
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-4.6865
PM7_Electronigativity_ev	4.6865
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	2.6382321021021022
OPENEYE_Name	2-(4-cyanophenyl)-~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ylmethyl)propyl]acetamide
SMILES	C(#N)c1ccc(cc1)CC(=O)N(C)C(CN2CCCC2)C(C)C
Canonical_SMILES	CC([C@H](N(C(=O)Cc1ccc(cc1)C#N)C)CN1CCCC1)C
InChI	1/C19H27N3O/c1-15(2)18(14-22-10-4-5-11-22)21(3)19(23)12-16-6-8-17(13-20)9-7-16/h6-9,15,18H,4-5,10-12,14H2,1-3H3
InChI_3D	1S/C19H27N3O/c1-15(2)18(14-22-10-4-5-11-22)21(3)19(23)12-16-6-8-17(13-20)9-7-16/h6-9,15,18H,4-5,10-12,14H2,1-3H3/t18-/m1/s1
AuxInfo	1/0/N:13,14,15,9,10,4,5,2,3,11,12,16,1,17,18,7,6,19,8,20,22,21,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;;s9;s9;s10;;;;s7s8;;s13s14;s17s18;t1;s11s12s17;s8s15s19;d8;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:-6.014,4.3987,0;-4.5151,3.5335,0;-4.5178,5.2685,0;-3.51,3.535,0;-3.5126,5.27,0;-5.014,4.4002,0;-3.0036,4.4033,0;-1.0036,4.4063,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.4962,4.5441,0;2.4977,3.5457,0;-1.0009,2.6743,0;-2.0036,4.4048,0;.4993,2.5426,0;1.4977,3.5441,0;.4977,3.5426,0;-7.014,4.3971,0;.5008,1.5426,0;-.5023,3.5411,0;-.5049,5.2731,0;-4.7651,3.1004,0;-4.7691,5.7007,0;-3.2606,3.1016,0;-3.2645,5.7041,0;.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;1.9962,4.5449,0;.9962,4.5434,0;1.4954,5.0441,0;2.4985,3.0457,0;2.497,4.0457,0;2.9977,3.5464,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0028,3.9048,0;-2.0043,4.9048,0;.9993,2.5434,0;-.0007,2.5418,0;1.4985,3.0441,0;.497,4.0426,0;
Duplicates	CHEMBL106954_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106954_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106954_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106954_p0.sdf