CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177576_s0_p7 (93836)

Formula C₂₀H₂₈NO₂

MW 314.45

InChIKey HEFVRVOEBZDOJU-QOXJOIRNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 2.9123

PSA 22.9

MR 97.0677

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.95312

PM7_Total_Energy_ev -3604.18444

PM7_Electronic_Energy_ev -29085.25605

PM7_Dipole_Debye 12.59593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.462

PM7_LUMO_Energy_ev -3.767

PM7_COSMO_Area_square_ang 374.33

PM7_COSMO_Volue_cubic_ang 423.56

PM7_Electron_Affinity_ev 3.767

PM7_Ionization_Energy_ev 11.462

PM7_Energy_Gap_ev 7.695

PM7_Global_Hardness_ev 3.8475

PM7_Global_Softness_ev 0.2599090318388564

PM7_Chemical_Potential_ev -7.6145

PM7_Electronigativity_ev 7.6145

PM7_Back_Donation_Energy_ev -0.961875

PM7_Electrophilicity_ev 7.534842137751787

OPENEYE_Name [(1~{S})-1-(3,4-dimethoxyphenyl)-4-phenyl-butyl]-dimethyl-ammonium

SMILES c1ccc(cc1)CCCC(c2ccc(c(c2)OC)OC)[NH+](C)C

Canonical_SMILES COc1cc(ccc1OC)[C@@H]([NH+](C)C)CCCc1ccccc1

InChI 1/C20H27NO2/c1-21(2)18(12-8-11-16-9-6-5-7-10-16)17-13-14-19(22-3)20(15-17)23-4/h5-7,9-10,13-15,18H,8,11-12H2,1-4H3/p+1/fC20H28NO2/h21H/q+1

InChI_3D 1S/C20H27NO2/c1-21(2)18(12-8-11-16-9-6-5-7-10-16)17-13-14-19(22-3)20(15-17)23-4/h5-7,9-10,13-15,18H,8,11-12H2,1-4H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:13,14,15,16,1,2,3,18,4,5,17,19,6,7,8,9,10,20,11,12,21,22,23/E:(1,2)(6,7)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;;;s9;s17;s18;s10s19;s13s14s20;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2513,6.8757,0;-3.2513,6.8801,0;-2.2539,5.1406,0;0,2.0104,0;-1.75,6.0104,0;-3.7552,6.0103,0;-3.259,5.1361,0;1,7.0104,0;0,8.0104,0;-5.2513,6.8829,0;-4.7603,4.2723,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;-4.7551,6.0147,0;-3.7603,4.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0006,7.3084,0;-3.5,7.3138,0;-2.0032,4.708,0;1,6.5104,0;1,7.5104,0;1.5,7.0104,0;.5,8.0104,0;-.5,8.0104,0;0,8.5104,0;-4.8172,7.131,0;-5.6854,6.6348,0;-5.4994,7.317,0;-4.7595,4.7723,0;-4.761,3.7723,0;-5.2603,4.273,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,6.0104,0;-.5,7.0104,0;

Duplicates ChEBI177576_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177576_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177576_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177576_s0_p7.sdf

Formula	C₂₀H₂₈NO₂
MW	314.45
InChIKey	HEFVRVOEBZDOJU-QOXJOIRNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	2.9123
PSA	22.9
MR	97.0677
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.95312
PM7_Total_Energy_ev	-3604.18444
PM7_Electronic_Energy_ev	-29085.25605
PM7_Dipole_Debye	12.59593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.462
PM7_LUMO_Energy_ev	-3.767
PM7_COSMO_Area_square_ang	374.33
PM7_COSMO_Volue_cubic_ang	423.56
PM7_Electron_Affinity_ev	3.767
PM7_Ionization_Energy_ev	11.462
PM7_Energy_Gap_ev	7.695
PM7_Global_Hardness_ev	3.8475
PM7_Global_Softness_ev	0.2599090318388564
PM7_Chemical_Potential_ev	-7.6145
PM7_Electronigativity_ev	7.6145
PM7_Back_Donation_Energy_ev	-0.961875
PM7_Electrophilicity_ev	7.534842137751787
OPENEYE_Name	[(1~{S})-1-(3,4-dimethoxyphenyl)-4-phenyl-butyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)CCCC(c2ccc(c(c2)OC)OC)[NH+](C)C
Canonical_SMILES	COc1cc(ccc1OC)[C@@H]([NH+](C)C)CCCc1ccccc1
InChI	1/C20H27NO2/c1-21(2)18(12-8-11-16-9-6-5-7-10-16)17-13-14-19(22-3)20(15-17)23-4/h5-7,9-10,13-15,18H,8,11-12H2,1-4H3/p+1/fC20H28NO2/h21H/q+1
InChI_3D	1S/C20H27NO2/c1-21(2)18(12-8-11-16-9-6-5-7-10-16)17-13-14-19(22-3)20(15-17)23-4/h5-7,9-10,13-15,18H,8,11-12H2,1-4H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:13,14,15,16,1,2,3,18,4,5,17,19,6,7,8,9,10,20,11,12,21,22,23/E:(1,2)(6,7)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;;;s9;s17;s18;s10s19;s13s14s20;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2513,6.8757,0;-3.2513,6.8801,0;-2.2539,5.1406,0;0,2.0104,0;-1.75,6.0104,0;-3.7552,6.0103,0;-3.259,5.1361,0;1,7.0104,0;0,8.0104,0;-5.2513,6.8829,0;-4.7603,4.2723,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;-4.7551,6.0147,0;-3.7603,4.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0006,7.3084,0;-3.5,7.3138,0;-2.0032,4.708,0;1,6.5104,0;1,7.5104,0;1.5,7.0104,0;.5,8.0104,0;-.5,8.0104,0;0,8.5104,0;-4.8172,7.131,0;-5.6854,6.6348,0;-5.4994,7.317,0;-4.7595,4.7723,0;-4.761,3.7723,0;-5.2603,4.273,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,6.0104,0;-.5,7.0104,0;
Duplicates	ChEBI177576_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177576_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177576_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177576_s0_p7.sdf