CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108393_p0 (8970)

Formula C₁₈H₂₈N₂O

MW 288.43

InChIKey INNSVQUJUIUHFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 1

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 3.25

logP 2.7458

PSA 23.55

MR 92.078

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.53155

PM7_Total_Energy_ev -3256.65058

PM7_Electronic_Energy_ev -26952.30924

PM7_Dipole_Debye 4.39271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev 0.484

PM7_COSMO_Area_square_ang 332.26

PM7_COSMO_Volue_cubic_ang 402.48

PM7_Electron_Affinity_ev -0.484

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 9.142

PM7_Global_Hardness_ev 4.571

PM7_Global_Softness_ev 0.2187705097352877

PM7_Chemical_Potential_ev -4.087

PM7_Electronigativity_ev 4.087

PM7_Back_Donation_Energy_ev -1.14275

PM7_Electrophilicity_ev 1.8271241522642747

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

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

Canonical_SMILES CC([C@H](N(C(=O)Cc1ccccc1)C)CN1CCCC1)C

InChI 1/C18H28N2O/c1-15(2)17(14-20-11-7-8-12-20)19(3)18(21)13-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3

InChI_3D 1S/C18H28N2O/c1-15(2)17(14-20-11-7-8-12-20)19(3)18(21)13-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3/t17-/m1/s1

AuxInfo 1/0/N:12,13,14,1,2,3,8,9,4,5,10,11,15,16,17,6,18,7,20,19,21/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:49cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s6s7;;s12s13;s16s17;s10s11s16;s7s14s18;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-5.014,4.4002,0;-4.5151,3.5335,0;-4.5178,5.2685,0;-3.51,3.535,0;-3.5126,5.27,0;-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;.5008,1.5426,0;-.5023,3.5411,0;-.5049,5.2731,0;-5.514,4.3994,0;-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 CHEMBL108393_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108393_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108393_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108393_p0.sdf

Formula	C₁₈H₂₈N₂O
MW	288.43
InChIKey	INNSVQUJUIUHFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	1
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	3.25
logP	2.7458
PSA	23.55
MR	92.078
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.53155
PM7_Total_Energy_ev	-3256.65058
PM7_Electronic_Energy_ev	-26952.30924
PM7_Dipole_Debye	4.39271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	0.484
PM7_COSMO_Area_square_ang	332.26
PM7_COSMO_Volue_cubic_ang	402.48
PM7_Electron_Affinity_ev	-0.484
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	9.142
PM7_Global_Hardness_ev	4.571
PM7_Global_Softness_ev	0.2187705097352877
PM7_Chemical_Potential_ev	-4.087
PM7_Electronigativity_ev	4.087
PM7_Back_Donation_Energy_ev	-1.14275
PM7_Electrophilicity_ev	1.8271241522642747
OPENEYE_Name	~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ylmethyl)propyl]-2-phenyl-acetamide
SMILES	c1ccc(cc1)CC(=O)N(C)C(CN2CCCC2)C(C)C
Canonical_SMILES	CC([C@H](N(C(=O)Cc1ccccc1)C)CN1CCCC1)C
InChI	1/C18H28N2O/c1-15(2)17(14-20-11-7-8-12-20)19(3)18(21)13-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3
InChI_3D	1S/C18H28N2O/c1-15(2)17(14-20-11-7-8-12-20)19(3)18(21)13-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3/t17-/m1/s1
AuxInfo	1/0/N:12,13,14,1,2,3,8,9,4,5,10,11,15,16,17,6,18,7,20,19,21/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:49cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s6s7;;s12s13;s16s17;s10s11s16;s7s14s18;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-5.014,4.4002,0;-4.5151,3.5335,0;-4.5178,5.2685,0;-3.51,3.535,0;-3.5126,5.27,0;-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;.5008,1.5426,0;-.5023,3.5411,0;-.5049,5.2731,0;-5.514,4.3994,0;-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	CHEMBL108393_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108393_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108393_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108393_p0.sdf