CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3061_s0_p7 (999)

Formula C₂₄H₃₅N₂O

MW 367.55

InChIKey UIEATEWHFDRYRU-SWYVROEGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 4.9823

PSA 16.91

MR 119.951

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.49813

PM7_Total_Energy_ev -4081.22247

PM7_Electronic_Energy_ev -38715.17699

PM7_Dipole_Debye 10.70477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.831

PM7_LUMO_Energy_ev -3.423

PM7_COSMO_Area_square_ang 416.01

PM7_COSMO_Volue_cubic_ang 518.53

PM7_Electron_Affinity_ev 3.423

PM7_Ionization_Energy_ev 10.831

PM7_Energy_Gap_ev 7.408

PM7_Global_Hardness_ev 3.704

PM7_Global_Softness_ev 0.26997840172786175

PM7_Chemical_Potential_ev -7.127

PM7_Electronigativity_ev 7.127

PM7_Back_Donation_Energy_ev -0.926

PM7_Electrophilicity_ev 6.856658882289417

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

SMILES c1ccc(cc1)CN(c2ccccc2)CC(COCC(C)C)[NH+]3CCCC3

Canonical_SMILES CC(COC[C@H]([NH+]1CCCC1)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/p+1/fC24H35N2O/h25H/q+1

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/p+1/t24-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:4.6272,2.951,0;.1781,7.1253,0;3.8874,2.2781,0;4.42,3.9294,0;1.1308,6.8211,0;-.5655,6.4567,0;2.9307,2.5867,0;3.4633,4.2379,0;1.3419,5.8383,0;-.3544,5.4739,0;2.7138,3.5681,0;.6004,5.1597,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.6143,6.4781,0;-4.0267,6.549,0;1.7621,3.8751,0;.0687,3.5113,0;-2.6852,5.0656,0;-1.3437,3.5823,0;-3.356,5.8073,0;-.673,2.8406,0;.5008,1.5426,0;.8104,4.182,0;-2.0145,4.3239,0;5.103,2.7976,0;.0731,7.6141,0;3.9931,1.7894,0;4.7913,4.2642,0;1.5011,7.157,0;-1.0412,6.6109,0;2.5609,2.2502,0;3.3597,4.7271,0;1.8182,5.6862,0;-.7263,5.1396,0;.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;-2.2789,6.1072,0;-2.9496,6.8489,0;-2.2434,6.8134,0;-3.6558,6.8844,0;-4.3975,6.2137,0;-4.3621,6.9199,0;1.6086,3.3992,0;1.9156,4.3509,0;-.2667,3.8821,0;.4041,3.1405,0;-3.0561,4.7303,0;-2.3144,5.401,0;-1.7146,3.2469,0;-.9729,3.9176,0;-3.7268,5.472,0;-1.0438,2.5052,0;.835,1.9145,0;

Duplicates ChEBI3061_s0_p7;ChEBI52712_m1_s0_p7;ChEBI52715_m1_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3061_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3061_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3061_s0_p7.sdf

Formula	C₂₄H₃₅N₂O
MW	367.55
InChIKey	UIEATEWHFDRYRU-SWYVROEGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	4.9823
PSA	16.91
MR	119.951
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.49813
PM7_Total_Energy_ev	-4081.22247
PM7_Electronic_Energy_ev	-38715.17699
PM7_Dipole_Debye	10.70477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.831
PM7_LUMO_Energy_ev	-3.423
PM7_COSMO_Area_square_ang	416.01
PM7_COSMO_Volue_cubic_ang	518.53
PM7_Electron_Affinity_ev	3.423
PM7_Ionization_Energy_ev	10.831
PM7_Energy_Gap_ev	7.408
PM7_Global_Hardness_ev	3.704
PM7_Global_Softness_ev	0.26997840172786175
PM7_Chemical_Potential_ev	-7.127
PM7_Electronigativity_ev	7.127
PM7_Back_Donation_Energy_ev	-0.926
PM7_Electrophilicity_ev	6.856658882289417
OPENEYE_Name	~{N}-benzyl-~{N}-[(2~{R})-3-isobutoxy-2-pyrrolidin-1-ium-1-yl-propyl]aniline
SMILES	c1ccc(cc1)CN(c2ccccc2)CC(COCC(C)C)[NH+]3CCCC3
Canonical_SMILES	CC(COC[C@H]([NH+]1CCCC1)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/p+1/fC24H35N2O/h25H/q+1
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/p+1/t24-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:4.6272,2.951,0;.1781,7.1253,0;3.8874,2.2781,0;4.42,3.9294,0;1.1308,6.8211,0;-.5655,6.4567,0;2.9307,2.5867,0;3.4633,4.2379,0;1.3419,5.8383,0;-.3544,5.4739,0;2.7138,3.5681,0;.6004,5.1597,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.6143,6.4781,0;-4.0267,6.549,0;1.7621,3.8751,0;.0687,3.5113,0;-2.6852,5.0656,0;-1.3437,3.5823,0;-3.356,5.8073,0;-.673,2.8406,0;.5008,1.5426,0;.8104,4.182,0;-2.0145,4.3239,0;5.103,2.7976,0;.0731,7.6141,0;3.9931,1.7894,0;4.7913,4.2642,0;1.5011,7.157,0;-1.0412,6.6109,0;2.5609,2.2502,0;3.3597,4.7271,0;1.8182,5.6862,0;-.7263,5.1396,0;.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;-2.2789,6.1072,0;-2.9496,6.8489,0;-2.2434,6.8134,0;-3.6558,6.8844,0;-4.3975,6.2137,0;-4.3621,6.9199,0;1.6086,3.3992,0;1.9156,4.3509,0;-.2667,3.8821,0;.4041,3.1405,0;-3.0561,4.7303,0;-2.3144,5.401,0;-1.7146,3.2469,0;-.9729,3.9176,0;-3.7268,5.472,0;-1.0438,2.5052,0;.835,1.9145,0;
Duplicates	ChEBI3061_s0_p7;ChEBI52712_m1_s0_p7;ChEBI52715_m1_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3061_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3061_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3061_s0_p7.sdf