CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107702_p0 (8237)

Formula C₁₉H₃₀N₂O₂

MW 318.46

InChIKey OXTNFEJOXMBLCK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 2.7544

PSA 32.78

MR 98.57

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.46851

PM7_Total_Energy_ev -3701.55561

PM7_Electronic_Energy_ev -31166.54713

PM7_Dipole_Debye 3.15935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev 0.443

PM7_COSMO_Area_square_ang 357.01

PM7_COSMO_Volue_cubic_ang 434.79

PM7_Electron_Affinity_ev -0.443

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 9.019

PM7_Global_Hardness_ev 4.5095

PM7_Global_Softness_ev 0.22175407473112319

PM7_Chemical_Potential_ev -4.0665

PM7_Electronigativity_ev 4.0665

PM7_Back_Donation_Energy_ev -1.127375

PM7_Electrophilicity_ev 1.833509507705954

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

SMILES c1cc(ccc1CC(=O)N(C)C(CN2CCCC2)C(C)C)OC

Canonical_SMILES COc1ccc(cc1)CC(=O)N([C@@H](C(C)C)CN1CCCC1)C

InChI 1/C19H30N2O2/c1-15(2)18(14-21-11-5-6-12-21)20(3)19(22)13-16-7-9-17(23-4)10-8-16/h7-10,15,18H,5-6,11-14H2,1-4H3

InChI_3D 1S/C19H30N2O2/c1-15(2)18(14-21-11-5-6-12-21)20(3)19(22)13-16-7-9-17(23-4)10-8-16/h7-10,15,18H,5-6,11-14H2,1-4H3/t18-/m1/s1

AuxInfo 1/0/N:12,13,14,15,8,9,1,2,3,4,10,11,16,17,18,5,6,19,7,21,20,22,23/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:53cCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;;;s5s7;;s12s13;s17s18;s10s11s17;s7s14s19;d7;s6s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:4.4914,6.0322,0;4.4941,4.2972,0;5.4966,6.0338,0;5.4993,4.2988,0;3.9953,5.164,0;6.0057,5.167,0;1.9953,5.1609,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5049,5.2911,0;.4935,6.2926,0;1.9979,3.4289,0;7.5043,6.0354,0;2.9953,5.1624,0;.4981,3.2926,0;.4951,5.2926,0;.4966,4.2926,0;.5008,1.5426,0;1.4966,4.2941,0;1.4939,6.0262,0;7.0057,5.1686,0;4.2402,6.4645,0;4.2441,3.8642,0;5.7447,6.4679,0;5.7487,3.8654,0;.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;-.5057,5.7911,0;-.5042,4.7911,0;-1.0049,5.2903,0;.9935,6.2934,0;-.0065,6.2918,0;.4928,6.7926,0;2.4305,3.6795,0;1.5653,3.1782,0;2.2486,2.9962,0;7.0709,6.2847,0;7.9377,5.786,0;7.7537,6.4688,0;2.996,4.6624,0;2.9945,5.6624,0;.9981,3.2934,0;-.0019,3.2918,0;.9951,5.2934,0;-.0034,4.2918,0;

Duplicates CHEMBL107702_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107702_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107702_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107702_p0.sdf

Formula	C₁₉H₃₀N₂O₂
MW	318.46
InChIKey	OXTNFEJOXMBLCK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	2.7544
PSA	32.78
MR	98.57
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.46851
PM7_Total_Energy_ev	-3701.55561
PM7_Electronic_Energy_ev	-31166.54713
PM7_Dipole_Debye	3.15935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	0.443
PM7_COSMO_Area_square_ang	357.01
PM7_COSMO_Volue_cubic_ang	434.79
PM7_Electron_Affinity_ev	-0.443
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	9.019
PM7_Global_Hardness_ev	4.5095
PM7_Global_Softness_ev	0.22175407473112319
PM7_Chemical_Potential_ev	-4.0665
PM7_Electronigativity_ev	4.0665
PM7_Back_Donation_Energy_ev	-1.127375
PM7_Electrophilicity_ev	1.833509507705954
OPENEYE_Name	2-(4-methoxyphenyl)-~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ylmethyl)propyl]acetamide
SMILES	c1cc(ccc1CC(=O)N(C)C(CN2CCCC2)C(C)C)OC
Canonical_SMILES	COc1ccc(cc1)CC(=O)N([C@@H](C(C)C)CN1CCCC1)C
InChI	1/C19H30N2O2/c1-15(2)18(14-21-11-5-6-12-21)20(3)19(22)13-16-7-9-17(23-4)10-8-16/h7-10,15,18H,5-6,11-14H2,1-4H3
InChI_3D	1S/C19H30N2O2/c1-15(2)18(14-21-11-5-6-12-21)20(3)19(22)13-16-7-9-17(23-4)10-8-16/h7-10,15,18H,5-6,11-14H2,1-4H3/t18-/m1/s1
AuxInfo	1/0/N:12,13,14,15,8,9,1,2,3,4,10,11,16,17,18,5,6,19,7,21,20,22,23/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:53cCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;;;s5s7;;s12s13;s17s18;s10s11s17;s7s14s19;d7;s6s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:4.4914,6.0322,0;4.4941,4.2972,0;5.4966,6.0338,0;5.4993,4.2988,0;3.9953,5.164,0;6.0057,5.167,0;1.9953,5.1609,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5049,5.2911,0;.4935,6.2926,0;1.9979,3.4289,0;7.5043,6.0354,0;2.9953,5.1624,0;.4981,3.2926,0;.4951,5.2926,0;.4966,4.2926,0;.5008,1.5426,0;1.4966,4.2941,0;1.4939,6.0262,0;7.0057,5.1686,0;4.2402,6.4645,0;4.2441,3.8642,0;5.7447,6.4679,0;5.7487,3.8654,0;.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;-.5057,5.7911,0;-.5042,4.7911,0;-1.0049,5.2903,0;.9935,6.2934,0;-.0065,6.2918,0;.4928,6.7926,0;2.4305,3.6795,0;1.5653,3.1782,0;2.2486,2.9962,0;7.0709,6.2847,0;7.9377,5.786,0;7.7537,6.4688,0;2.996,4.6624,0;2.9945,5.6624,0;.9981,3.2934,0;-.0019,3.2918,0;.9951,5.2934,0;-.0034,4.2918,0;
Duplicates	CHEMBL107702_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107702_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107702_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107702_p0.sdf