CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34530_s0_p7 (11041)

Formula C₂₀H₂₆NO₂

MW 312.43

InChIKey YOGZOJPVXCHKKZ-HWAVGZBDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 2.8979

PSA 30.74

MR 95.2042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.77874

PM7_Total_Energy_ev -3578.09306

PM7_Electronic_Energy_ev -29932.17895

PM7_Dipole_Debye 7.30284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.532

PM7_LUMO_Energy_ev -3.51

PM7_COSMO_Area_square_ang 344.04

PM7_COSMO_Volue_cubic_ang 418.11

PM7_Electron_Affinity_ev 3.51

PM7_Ionization_Energy_ev 12.532

PM7_Energy_Gap_ev 9.022

PM7_Global_Hardness_ev 4.511

PM7_Global_Softness_ev 0.22168033695411218

PM7_Chemical_Potential_ev -8.021

PM7_Electronigativity_ev 8.021

PM7_Back_Donation_Energy_ev -1.12775

PM7_Electrophilicity_ev 7.131061959654179

OPENEYE_Name [(1~{S},2~{R})-2-benzoyloxy-1-methyl-2-phenyl-ethyl]-diethyl-ammonium

SMILES c1ccc(cc1)C(=O)OC(c2ccccc2)C(C)[NH+](CC)CC

Canonical_SMILES CC[NH+]([C@H]([C@@H](c1ccccc1)OC(=O)c1ccccc1)C)CC

InChI 1/C20H25NO2/c1-4-21(5-2)16(3)19(17-12-8-6-9-13-17)23-20(22)18-14-10-7-11-15-18/h6-16,19H,4-5H2,1-3H3/p+1/fC20H26NO2/h21H/q+1

InChI_3D 1S/C20H25NO2/c1-4-21(5-2)16(3)19(17-12-8-6-9-13-17)23-20(22)18-14-10-7-11-15-18/h6-16,19H,4-5H2,1-3H3/p+1/t16-,19-/m0/s1

AuxInfo 1/1/N:14,15,16,17,18,2,1,5,6,3,4,9,10,7,8,20,12,11,19,13,21,22,23/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;;s14;s15;s12;s16s19;s17s18s20;d13;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;-3.8764,5.2604,0;-.8675,.4975,0;.8675,.4975,0;-3.3789,4.3929,0;-3.3789,6.1279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3737,4.3929,0;-2.3737,6.1279,0;0,2.0104,0;-1.866,5.2604,0;0,3.7604,0;2.134,6.2604,0;.134,8.2604,0;1.134,5.2604,0;1.134,6.2604,0;.134,7.2604,0;-.866,5.2604,0;.134,5.2604,0;.134,6.2604,0;.866,4.2604,0;-.866,4.2604,0;0,-.5,0;-4.3764,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.6296,3.9603,0;-3.6296,6.5605,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.125,3.9592,0;-2.125,6.5616,0;2.134,5.7604,0;2.134,6.7604,0;2.634,6.2604,0;.634,8.2604,0;.134,8.7604,0;-.366,8.2604,0;1.134,4.7604,0;1.134,5.7604,0;1.634,5.2604,0;1.134,6.7604,0;1.134,5.7604,0;-.366,7.2604,0;.634,7.2604,0;-.866,5.7604,0;.134,4.7604,0;-.366,6.2604,0;

Duplicates ChEBI34530_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34530_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34530_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34530_s0_p7.sdf

Formula	C₂₀H₂₆NO₂
MW	312.43
InChIKey	YOGZOJPVXCHKKZ-HWAVGZBDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	2.8979
PSA	30.74
MR	95.2042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.77874
PM7_Total_Energy_ev	-3578.09306
PM7_Electronic_Energy_ev	-29932.17895
PM7_Dipole_Debye	7.30284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.532
PM7_LUMO_Energy_ev	-3.51
PM7_COSMO_Area_square_ang	344.04
PM7_COSMO_Volue_cubic_ang	418.11
PM7_Electron_Affinity_ev	3.51
PM7_Ionization_Energy_ev	12.532
PM7_Energy_Gap_ev	9.022
PM7_Global_Hardness_ev	4.511
PM7_Global_Softness_ev	0.22168033695411218
PM7_Chemical_Potential_ev	-8.021
PM7_Electronigativity_ev	8.021
PM7_Back_Donation_Energy_ev	-1.12775
PM7_Electrophilicity_ev	7.131061959654179
OPENEYE_Name	[(1~{S},2~{R})-2-benzoyloxy-1-methyl-2-phenyl-ethyl]-diethyl-ammonium
SMILES	c1ccc(cc1)C(=O)OC(c2ccccc2)C(C)[NH+](CC)CC
Canonical_SMILES	CC[NH+]([C@H]([C@@H](c1ccccc1)OC(=O)c1ccccc1)C)CC
InChI	1/C20H25NO2/c1-4-21(5-2)16(3)19(17-12-8-6-9-13-17)23-20(22)18-14-10-7-11-15-18/h6-16,19H,4-5H2,1-3H3/p+1/fC20H26NO2/h21H/q+1
InChI_3D	1S/C20H25NO2/c1-4-21(5-2)16(3)19(17-12-8-6-9-13-17)23-20(22)18-14-10-7-11-15-18/h6-16,19H,4-5H2,1-3H3/p+1/t16-,19-/m0/s1
AuxInfo	1/1/N:14,15,16,17,18,2,1,5,6,3,4,9,10,7,8,20,12,11,19,13,21,22,23/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;;s14;s15;s12;s16s19;s17s18s20;d13;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;-3.8764,5.2604,0;-.8675,.4975,0;.8675,.4975,0;-3.3789,4.3929,0;-3.3789,6.1279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3737,4.3929,0;-2.3737,6.1279,0;0,2.0104,0;-1.866,5.2604,0;0,3.7604,0;2.134,6.2604,0;.134,8.2604,0;1.134,5.2604,0;1.134,6.2604,0;.134,7.2604,0;-.866,5.2604,0;.134,5.2604,0;.134,6.2604,0;.866,4.2604,0;-.866,4.2604,0;0,-.5,0;-4.3764,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.6296,3.9603,0;-3.6296,6.5605,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.125,3.9592,0;-2.125,6.5616,0;2.134,5.7604,0;2.134,6.7604,0;2.634,6.2604,0;.634,8.2604,0;.134,8.7604,0;-.366,8.2604,0;1.134,4.7604,0;1.134,5.7604,0;1.634,5.2604,0;1.134,6.7604,0;1.134,5.7604,0;-.366,7.2604,0;.634,7.2604,0;-.866,5.7604,0;.134,4.7604,0;-.366,6.2604,0;
Duplicates	ChEBI34530_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34530_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34530_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34530_s0_p7.sdf