CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187905 (102280)

Formula C₂₈H₃₃N₂O

MW 413.58

InChIKey FLNYLINBEZROPL-VBOLJCKYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.56

logP 3.9914

PSA 29.08

MR 131.972

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.42779

PM7_Total_Energy_ev -4545.0614

PM7_Electronic_Energy_ev -46386.47912

PM7_Dipole_Debye 7.95723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.583

PM7_LUMO_Energy_ev -3.51

PM7_COSMO_Area_square_ang 414.87

PM7_COSMO_Volue_cubic_ang 544.09

PM7_Electron_Affinity_ev 3.51

PM7_Ionization_Energy_ev 11.583

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -7.5465

PM7_Electronigativity_ev 7.5465

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 7.054336956521739

OPENEYE_Name [(2~{S},3~{S})-2-benzhydrylquinuclidin-3-yl]-[(2-methoxyphenyl)methyl]ammonium

SMILES c1ccc(cc1)C(c2ccccc2)C3C(C4CCN3CC4)[NH2+]Cc5ccccc5OC

Canonical_SMILES COc1ccccc1C[NH2+][C@H]1[C@@H]2CCN([C@H]1C(c1ccccc1)c1ccccc1)CC2

InChI 1/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/p+1/fC28H33N2O/h29H/q+1

InChI_3D 1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/p+1/t27-,28-/m0/s1

AuxInfo 1/1/N:26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20,21,22,27,15,16,23,17,18,28,24,25,30,29,31/E:(2,3)(4,5,6,7)(10,11,12,13)(16,17)(18,19)(21,22)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;s19;s20;s19s20;s23;s24;;s17;s15s16s25;s21s22s25;s24s27;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s30;s30;/rC:-2.4646,4.3807,0;2.3641,6.6091,0;-1.6978,5.0227,0;-2.2977,3.3947,0;3.0061,5.8423,0;1.3781,6.4422,0;5.4795,1.801,0;6.126,1.0381,0;-.7546,4.6752,0;-1.3545,3.0472,0;2.6585,4.8991,0;1.0305,5.499,0;4.4945,1.6283,0;5.7841,.0928,0;-.5781,3.6856,0;1.669,4.7227,0;4.1526,.683,0;4.7956,-.0895,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;.4589,1.4385,0;5.0998,-1.7946,0;3.1676,.5103,0;1.0639,3.0806,0;-.7521,2.1473,0;2.1826,.3376,0;4.4555,-1.0299,0;-2.9337,4.5536,0;2.5369,7.0782,0;-1.7834,5.5153,0;-2.6824,3.0754,0;3.4987,5.9279,0;1.0587,6.8269,0;5.6496,2.2712,0;6.6181,1.1266,0;-.3712,4.9962,0;-1.271,2.5542,0;2.9795,4.5158,0;.5375,5.4156,0;4.1729,2.0111,0;6.1074,-.2886,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;-.7521,-1.1591,0;.629,-.4348,0;.9511,1.3507,0;5.4822,-1.4725,0;4.7174,-2.1168,0;5.4219,-2.177,0;3.2539,.0178,0;3.0812,1.0028,0;1.5331,2.9077,0;2.0963,.8301,0;2.269,-.1549,0;

Duplicates ChEBI187905

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187905.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187905.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187905.sdf

Formula	C₂₈H₃₃N₂O
MW	413.58
InChIKey	FLNYLINBEZROPL-VBOLJCKYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.56
logP	3.9914
PSA	29.08
MR	131.972
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.42779
PM7_Total_Energy_ev	-4545.0614
PM7_Electronic_Energy_ev	-46386.47912
PM7_Dipole_Debye	7.95723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.583
PM7_LUMO_Energy_ev	-3.51
PM7_COSMO_Area_square_ang	414.87
PM7_COSMO_Volue_cubic_ang	544.09
PM7_Electron_Affinity_ev	3.51
PM7_Ionization_Energy_ev	11.583
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-7.5465
PM7_Electronigativity_ev	7.5465
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	7.054336956521739
OPENEYE_Name	[(2~{S},3~{S})-2-benzhydrylquinuclidin-3-yl]-[(2-methoxyphenyl)methyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)C3C(C4CCN3CC4)[NH2+]Cc5ccccc5OC
Canonical_SMILES	COc1ccccc1C[NH2+][C@H]1[C@@H]2CCN([C@H]1C(c1ccccc1)c1ccccc1)CC2
InChI	1/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/p+1/fC28H33N2O/h29H/q+1
InChI_3D	1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/p+1/t27-,28-/m0/s1
AuxInfo	1/1/N:26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20,21,22,27,15,16,23,17,18,28,24,25,30,29,31/E:(2,3)(4,5,6,7)(10,11,12,13)(16,17)(18,19)(21,22)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;s19;s20;s19s20;s23;s24;;s17;s15s16s25;s21s22s25;s24s27;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s30;s30;/rC:-2.4646,4.3807,0;2.3641,6.6091,0;-1.6978,5.0227,0;-2.2977,3.3947,0;3.0061,5.8423,0;1.3781,6.4422,0;5.4795,1.801,0;6.126,1.0381,0;-.7546,4.6752,0;-1.3545,3.0472,0;2.6585,4.8991,0;1.0305,5.499,0;4.4945,1.6283,0;5.7841,.0928,0;-.5781,3.6856,0;1.669,4.7227,0;4.1526,.683,0;4.7956,-.0895,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;.4589,1.4385,0;5.0998,-1.7946,0;3.1676,.5103,0;1.0639,3.0806,0;-.7521,2.1473,0;2.1826,.3376,0;4.4555,-1.0299,0;-2.9337,4.5536,0;2.5369,7.0782,0;-1.7834,5.5153,0;-2.6824,3.0754,0;3.4987,5.9279,0;1.0587,6.8269,0;5.6496,2.2712,0;6.6181,1.1266,0;-.3712,4.9962,0;-1.271,2.5542,0;2.9795,4.5158,0;.5375,5.4156,0;4.1729,2.0111,0;6.1074,-.2886,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;-.7521,-1.1591,0;.629,-.4348,0;.9511,1.3507,0;5.4822,-1.4725,0;4.7174,-2.1168,0;5.4219,-2.177,0;3.2539,.0178,0;3.0812,1.0028,0;1.5331,2.9077,0;2.0963,.8301,0;2.269,-.1549,0;
Duplicates	ChEBI187905
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187905.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187905.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187905.sdf