CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3005_p7 (969)

Formula C₁₉H₂₆NO₃

MW 316.42

InChIKey LTXRLUQBZWBCGH-IAPIEELINA-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 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 1.9698

PSA 32.13

MR 93.9457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.32026

PM7_Total_Energy_ev -3749.32072

PM7_Electronic_Energy_ev -31367.4203

PM7_Dipole_Debye 9.63534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.702

PM7_LUMO_Energy_ev -3.761

PM7_COSMO_Area_square_ang 326.35

PM7_COSMO_Volue_cubic_ang 420.53

PM7_Electron_Affinity_ev 3.761

PM7_Ionization_Energy_ev 11.702

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -7.7315

PM7_Electronigativity_ev 7.7315

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 7.527527043193553

OPENEYE_Name (~{R})-(3,4-dimethoxyphenyl)methyl-[2-(4-methoxyphenyl)ethyl]-methyl-ammonium

SMILES c1cc(ccc1CC[NH+](C)Cc2ccc(c(c2)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)CC[N@H+](Cc1ccc(c(c1)OC)OC)C

InChI 1/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3/p+1/fC19H26NO3/h20H/q+1

InChI_3D 1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3/p+1

AuxInfo 1/1/N:13,14,15,16,1,2,3,4,5,6,17,19,7,18,8,9,10,11,12,20,21,22,23/E:(5,6)(8,9)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;;;;s8;s9;s17;s13s18s19;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.8653,-5.5013,0;-.8675,1.5027,0;.8675,1.5027,0;.8697,-6.5013,0;-.8698,-5.5039,0;;0,-5,0;0,2.0104,0;-.0001,-7.0052,0;-.8743,-6.509,0;-1,-3,0;-.866,3.5104,0;.8725,-8.5013,0;-1.7381,-8.0103,0;0,-1,0;0,-4,0;0,-2,0;0,-3,0;0,3.0104,0;.0043,-8.0051,0;-1.7396,-7.0103,0;-1.3001,.2469,0;1.3001,.2469,0;1.298,-5.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3034,-6.75,0;-1.3024,-5.2532,0;-1,-3.5,0;-1,-2.5,0;-1.5,-3,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.6244,-8.9354,0;1.1206,-8.0672,0;1.3066,-8.7494,0;-1.2381,-8.0095,0;-2.2381,-8.011,0;-1.7374,-8.5103,0;.5,-1,0;-.5,-1,0;-.5,-4,0;.5,-4,0;.5,-2,0;-.5,-2,0;.5,-3,0;

Duplicates ChEBI3005_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3005_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3005_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3005_p7.sdf

Formula	C₁₉H₂₆NO₃
MW	316.42
InChIKey	LTXRLUQBZWBCGH-IAPIEELINA-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	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	1.9698
PSA	32.13
MR	93.9457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.32026
PM7_Total_Energy_ev	-3749.32072
PM7_Electronic_Energy_ev	-31367.4203
PM7_Dipole_Debye	9.63534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.702
PM7_LUMO_Energy_ev	-3.761
PM7_COSMO_Area_square_ang	326.35
PM7_COSMO_Volue_cubic_ang	420.53
PM7_Electron_Affinity_ev	3.761
PM7_Ionization_Energy_ev	11.702
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-7.7315
PM7_Electronigativity_ev	7.7315
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	7.527527043193553
OPENEYE_Name	(~{R})-(3,4-dimethoxyphenyl)methyl-[2-(4-methoxyphenyl)ethyl]-methyl-ammonium
SMILES	c1cc(ccc1CC[NH+](C)Cc2ccc(c(c2)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)CC[N@H+](Cc1ccc(c(c1)OC)OC)C
InChI	1/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3/p+1/fC19H26NO3/h20H/q+1
InChI_3D	1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3/p+1
AuxInfo	1/1/N:13,14,15,16,1,2,3,4,5,6,17,19,7,18,8,9,10,11,12,20,21,22,23/E:(5,6)(8,9)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;;;;s8;s9;s17;s13s18s19;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.8653,-5.5013,0;-.8675,1.5027,0;.8675,1.5027,0;.8697,-6.5013,0;-.8698,-5.5039,0;;0,-5,0;0,2.0104,0;-.0001,-7.0052,0;-.8743,-6.509,0;-1,-3,0;-.866,3.5104,0;.8725,-8.5013,0;-1.7381,-8.0103,0;0,-1,0;0,-4,0;0,-2,0;0,-3,0;0,3.0104,0;.0043,-8.0051,0;-1.7396,-7.0103,0;-1.3001,.2469,0;1.3001,.2469,0;1.298,-5.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3034,-6.75,0;-1.3024,-5.2532,0;-1,-3.5,0;-1,-2.5,0;-1.5,-3,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.6244,-8.9354,0;1.1206,-8.0672,0;1.3066,-8.7494,0;-1.2381,-8.0095,0;-2.2381,-8.011,0;-1.7374,-8.5103,0;.5,-1,0;-.5,-1,0;-.5,-4,0;.5,-4,0;.5,-2,0;-.5,-2,0;.5,-3,0;
Duplicates	ChEBI3005_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3005_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3005_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3005_p7.sdf