CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3061_s0_p0 (998)

Formula C₂₄H₃₄N₂O

MW 366.55

InChIKey UIEATEWHFDRYRU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 4.7681

PSA 15.71

MR 118.988

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.07222

PM7_Total_Energy_ev -4073.40504

PM7_Electronic_Energy_ev -38155.3368

PM7_Dipole_Debye 1.37263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.89

PM7_LUMO_Energy_ev 0.201

PM7_COSMO_Area_square_ang 414.68

PM7_COSMO_Volue_cubic_ang 503.68

PM7_Electron_Affinity_ev -0.201

PM7_Ionization_Energy_ev 7.89

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -3.8445

PM7_Electronigativity_ev 3.8445

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 1.8267433259176864

OPENEYE_Name ~{N}-benzyl-~{N}-[(2~{R})-3-isobutoxy-2-pyrrolidin-1-yl-propyl]aniline

SMILES c1ccc(cc1)CN(c2ccccc2)CC(COCC(C)C)N3CCCC3

Canonical_SMILES CC(COC[C@H](N1CCCC1)CN(c1ccccc1)Cc1ccccc1)C

InChI 1/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3

InChI_3D 1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,13,14,7,8,9,10,15,16,19,20,21,22,23,11,12,24,25,26,27/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;;;s11;;;;s17s18s21;s20s22;s15s16s24;s12s19s20;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:4.8846,-.8233,0;3.9993,5.905,0;3.8846,-.8278,0;5.3858,.042,0;4.5032,5.0412,0;2.9993,5.9064,0;3.3807,.042,0;4.8819,.9118,0;4.0019,4.1699,0;2.498,5.0351,0;3.8768,.9162,0;2.9968,4.1624,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.5065,6.2895,0;-.508,7.2911,0;2.9994,2.4304,0;1.4981,3.2941,0;-.5049,5.2911,0;-.5019,3.2911,0;-.5065,6.2911,0;.4981,3.2926,0;.5008,1.5426,0;2.4981,3.2957,0;-.5034,4.2911,0;5.1353,-1.256,0;4.2487,6.3384,0;3.6359,-1.2615,0;5.8858,.0421,0;5.0032,5.0427,0;2.7493,6.3394,0;2.8807,.0398,0;5.1325,1.3445,0;4.2539,3.738,0;1.998,5.0358,0;.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;-1.5072,6.7895,0;-1.5057,5.7895,0;-2.0065,6.2888,0;-.008,7.2918,0;-1.008,7.2903,0;-.5088,7.7911,0;2.5668,2.1797,0;3.4321,2.6811,0;1.4974,3.7941,0;1.4989,2.7941,0;-.0049,5.2918,0;-1.0049,5.2903,0;-1.0019,3.2903,0;-.5011,2.7911,0;-.0065,6.2918,0;.4974,3.7926,0;

Duplicates ChEBI3061_s0_p0;ChEBI52712_m1_s0_p0;ChEBI52715_m1_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3061_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3061_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3061_s0_p0.sdf

Formula	C₂₄H₃₄N₂O
MW	366.55
InChIKey	UIEATEWHFDRYRU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	4.7681
PSA	15.71
MR	118.988
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.07222
PM7_Total_Energy_ev	-4073.40504
PM7_Electronic_Energy_ev	-38155.3368
PM7_Dipole_Debye	1.37263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.89
PM7_LUMO_Energy_ev	0.201
PM7_COSMO_Area_square_ang	414.68
PM7_COSMO_Volue_cubic_ang	503.68
PM7_Electron_Affinity_ev	-0.201
PM7_Ionization_Energy_ev	7.89
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-3.8445
PM7_Electronigativity_ev	3.8445
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	1.8267433259176864
OPENEYE_Name	~{N}-benzyl-~{N}-[(2~{R})-3-isobutoxy-2-pyrrolidin-1-yl-propyl]aniline
SMILES	c1ccc(cc1)CN(c2ccccc2)CC(COCC(C)C)N3CCCC3
Canonical_SMILES	CC(COC[C@H](N1CCCC1)CN(c1ccccc1)Cc1ccccc1)C
InChI	1/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3
InChI_3D	1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,13,14,7,8,9,10,15,16,19,20,21,22,23,11,12,24,25,26,27/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;;;s11;;;;s17s18s21;s20s22;s15s16s24;s12s19s20;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:4.8846,-.8233,0;3.9993,5.905,0;3.8846,-.8278,0;5.3858,.042,0;4.5032,5.0412,0;2.9993,5.9064,0;3.3807,.042,0;4.8819,.9118,0;4.0019,4.1699,0;2.498,5.0351,0;3.8768,.9162,0;2.9968,4.1624,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.5065,6.2895,0;-.508,7.2911,0;2.9994,2.4304,0;1.4981,3.2941,0;-.5049,5.2911,0;-.5019,3.2911,0;-.5065,6.2911,0;.4981,3.2926,0;.5008,1.5426,0;2.4981,3.2957,0;-.5034,4.2911,0;5.1353,-1.256,0;4.2487,6.3384,0;3.6359,-1.2615,0;5.8858,.0421,0;5.0032,5.0427,0;2.7493,6.3394,0;2.8807,.0398,0;5.1325,1.3445,0;4.2539,3.738,0;1.998,5.0358,0;.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;-1.5072,6.7895,0;-1.5057,5.7895,0;-2.0065,6.2888,0;-.008,7.2918,0;-1.008,7.2903,0;-.5088,7.7911,0;2.5668,2.1797,0;3.4321,2.6811,0;1.4974,3.7941,0;1.4989,2.7941,0;-.0049,5.2918,0;-1.0049,5.2903,0;-1.0019,3.2903,0;-.5011,2.7911,0;-.0065,6.2918,0;.4974,3.7926,0;
Duplicates	ChEBI3061_s0_p0;ChEBI52712_m1_s0_p0;ChEBI52715_m1_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3061_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3061_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3061_s0_p0.sdf