CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9010_p7 (4046)

Formula C₁₉H₂₆NO₄

MW 332.42

InChIKey VPMWDFRZSIMDKW-SOWLTWESNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 1.1211

PSA 86.53

MR 94.987

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.13279

PM7_Total_Energy_ev -4045.71951

PM7_Electronic_Energy_ev -33775.34533

PM7_Dipole_Debye 6.94599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.796

PM7_LUMO_Energy_ev -3.399

PM7_COSMO_Area_square_ang 330.04

PM7_COSMO_Volue_cubic_ang 434.07

PM7_Electron_Affinity_ev 3.399

PM7_Ionization_Energy_ev 11.796

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -7.5975

PM7_Electronigativity_ev 7.5975

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 6.874122454448017

OPENEYE_Name [(2~{R})-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]-[(1~{R})-2-(4-methoxyphenyl)-1-methyl-ethyl]ammonium

SMILES c1cc(ccc1CC(C)[NH2+]CC(c2ccc(c(c2)CO)O)O)OC

Canonical_SMILES COc1ccc(cc1)C[C@H]([NH2+]C[C@@H](c1ccc(c(c1)CO)O)O)C

InChI 1/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3/p+1/fC19H26NO4/h20H/q+1

InChI_3D 1S/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3/p+1/t13-,19+/m1/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,15,7,17,16,19,8,9,10,11,12,18,20,22,21,23,24/E:(3,4)(6,7)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;;;s8;s10;;s9s17;s13s15;s17s19;s12;s16;s18;s11s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s20;/rC:-.8675,.4975,0;.8675,.4975,0;4.4975,-1.1325,0;-.8675,1.5027,0;.8675,1.5027,0;5.5027,-1.1325,0;4.4975,-2.8675,0;;4,-2,0;5.5027,-2.8675,0;0,2.0104,0;6.0104,-2,0;-1,-2,0;-.866,3.5104,0;0,-1,0;6.0001,-3.735,0;2,-2,0;3,-2,0;0,-2,0;1,-2,0;7.0104,-2,0;6.4976,-4.6025,0;3,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;4.2469,-.6999,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7514,-.6988,0;4.2469,-3.3001,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;6.4339,-3.4863,0;5.5664,-3.9837,0;2,-2.5,0;2,-1.5,0;3,-1.5,0;0,-2.5,0;1,-2.5,0;7.2604,-1.567,0;6.9976,-4.604,0;2.567,-3.25,0;1,-1.5,0;

Duplicates ChEBI9010_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9010_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9010_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9010_p7.sdf

Formula	C₁₉H₂₆NO₄
MW	332.42
InChIKey	VPMWDFRZSIMDKW-SOWLTWESNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	1.1211
PSA	86.53
MR	94.987
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.13279
PM7_Total_Energy_ev	-4045.71951
PM7_Electronic_Energy_ev	-33775.34533
PM7_Dipole_Debye	6.94599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.796
PM7_LUMO_Energy_ev	-3.399
PM7_COSMO_Area_square_ang	330.04
PM7_COSMO_Volue_cubic_ang	434.07
PM7_Electron_Affinity_ev	3.399
PM7_Ionization_Energy_ev	11.796
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-7.5975
PM7_Electronigativity_ev	7.5975
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	6.874122454448017
OPENEYE_Name	[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]-[(1~{R})-2-(4-methoxyphenyl)-1-methyl-ethyl]ammonium
SMILES	c1cc(ccc1CC(C)[NH2+]CC(c2ccc(c(c2)CO)O)O)OC
Canonical_SMILES	COc1ccc(cc1)C[C@H]([NH2+]C[C@@H](c1ccc(c(c1)CO)O)O)C
InChI	1/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3/p+1/fC19H26NO4/h20H/q+1
InChI_3D	1S/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3/p+1/t13-,19+/m1/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,15,7,17,16,19,8,9,10,11,12,18,20,22,21,23,24/E:(3,4)(6,7)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;;;s8;s10;;s9s17;s13s15;s17s19;s12;s16;s18;s11s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s20;/rC:-.8675,.4975,0;.8675,.4975,0;4.4975,-1.1325,0;-.8675,1.5027,0;.8675,1.5027,0;5.5027,-1.1325,0;4.4975,-2.8675,0;;4,-2,0;5.5027,-2.8675,0;0,2.0104,0;6.0104,-2,0;-1,-2,0;-.866,3.5104,0;0,-1,0;6.0001,-3.735,0;2,-2,0;3,-2,0;0,-2,0;1,-2,0;7.0104,-2,0;6.4976,-4.6025,0;3,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;4.2469,-.6999,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7514,-.6988,0;4.2469,-3.3001,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;6.4339,-3.4863,0;5.5664,-3.9837,0;2,-2.5,0;2,-1.5,0;3,-1.5,0;0,-2.5,0;1,-2.5,0;7.2604,-1.567,0;6.9976,-4.604,0;2.567,-3.25,0;1,-1.5,0;
Duplicates	ChEBI9010_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9010_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9010_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9010_p7.sdf