CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191069_p7 (104929)

Formula C₁₈H₂₄NO₃

MW 302.39

InChIKey RMLXCDMTGWSEOU-NNUKGEJTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 2.0185

PSA 44.3

MR 89.0444

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.62029

PM7_Total_Energy_ev -3599.82283

PM7_Electronic_Energy_ev -26488.17481

PM7_Dipole_Debye 5.52423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.933

PM7_LUMO_Energy_ev -3.56

PM7_COSMO_Area_square_ang 357.82

PM7_COSMO_Volue_cubic_ang 390.44

PM7_Electron_Affinity_ev 3.56

PM7_Ionization_Energy_ev 10.933

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -7.2465

PM7_Electronigativity_ev 7.2465

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 7.122170385189204

OPENEYE_Name 2-(2,5-dimethoxyphenyl)ethyl-[(2-methoxyphenyl)methyl]ammonium

SMILES c1ccc(c(c1)C[NH2+]CCc2cc(ccc2OC)OC)OC

Canonical_SMILES COc1ccc(c(c1)CC[NH2+]Cc1ccccc1OC)OC

InChI 1/C18H23NO3/c1-20-16-8-9-18(22-3)14(12-16)10-11-19-13-15-6-4-5-7-17(15)21-2/h4-9,12,19H,10-11,13H2,1-3H3/p+1/fC18H24NO3/h19H/q+1

InChI_3D 1S/C18H23NO3/c1-20-16-8-9-18(22-3)14(12-16)10-11-19-13-15-6-4-5-7-17(15)21-2/h4-9,12,19H,10-11,13H2,1-3H3/p+1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,16,18,7,17,9,8,10,11,12,19,20,21,22/F:m/rA:46nCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;s5d7;d4s8;s6d9;;;;s9;s8;s16;s17s18;s10s13;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;6.9489,4.9796,0;6.0813,5.4873,0;6.0725,3.4822,0;.8675,1.5027,0;5.205,3.9899,0;6.9401,3.9796,0;0,2.0104,0;5.205,4.9951,0;7.7972,2.4745,0;-.866,3.5104,0;4.3478,6.5001,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;7.8031,3.4745,0;0,3.0104,0;4.3419,5.5002,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;7.3837,5.2264,0;6.0858,5.9873,0;6.0703,2.9822,0;7.2972,2.4775,0;8.2972,2.4716,0;7.7943,1.9745,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.8478,6.4972,0;3.8478,6.5031,0;4.3508,7.0001,0;4.0888,3.9262,0;4.5862,3.0587,0;1.9837,1.5664,0;1.4863,2.4339,0;3.2213,3.4288,0;3.7187,2.5613,0;2.8512,2.0638,0;2.3538,2.9313,0;

Duplicates ChEBI191069_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191069_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191069_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191069_p7.sdf

Formula	C₁₈H₂₄NO₃
MW	302.39
InChIKey	RMLXCDMTGWSEOU-NNUKGEJTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	2.0185
PSA	44.3
MR	89.0444
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.62029
PM7_Total_Energy_ev	-3599.82283
PM7_Electronic_Energy_ev	-26488.17481
PM7_Dipole_Debye	5.52423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.933
PM7_LUMO_Energy_ev	-3.56
PM7_COSMO_Area_square_ang	357.82
PM7_COSMO_Volue_cubic_ang	390.44
PM7_Electron_Affinity_ev	3.56
PM7_Ionization_Energy_ev	10.933
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-7.2465
PM7_Electronigativity_ev	7.2465
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	7.122170385189204
OPENEYE_Name	2-(2,5-dimethoxyphenyl)ethyl-[(2-methoxyphenyl)methyl]ammonium
SMILES	c1ccc(c(c1)C[NH2+]CCc2cc(ccc2OC)OC)OC
Canonical_SMILES	COc1ccc(c(c1)CC[NH2+]Cc1ccccc1OC)OC
InChI	1/C18H23NO3/c1-20-16-8-9-18(22-3)14(12-16)10-11-19-13-15-6-4-5-7-17(15)21-2/h4-9,12,19H,10-11,13H2,1-3H3/p+1/fC18H24NO3/h19H/q+1
InChI_3D	1S/C18H23NO3/c1-20-16-8-9-18(22-3)14(12-16)10-11-19-13-15-6-4-5-7-17(15)21-2/h4-9,12,19H,10-11,13H2,1-3H3/p+1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,16,18,7,17,9,8,10,11,12,19,20,21,22/F:m/rA:46nCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;s5d7;d4s8;s6d9;;;;s9;s8;s16;s17s18;s10s13;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;6.9489,4.9796,0;6.0813,5.4873,0;6.0725,3.4822,0;.8675,1.5027,0;5.205,3.9899,0;6.9401,3.9796,0;0,2.0104,0;5.205,4.9951,0;7.7972,2.4745,0;-.866,3.5104,0;4.3478,6.5001,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;7.8031,3.4745,0;0,3.0104,0;4.3419,5.5002,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;7.3837,5.2264,0;6.0858,5.9873,0;6.0703,2.9822,0;7.2972,2.4775,0;8.2972,2.4716,0;7.7943,1.9745,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.8478,6.4972,0;3.8478,6.5031,0;4.3508,7.0001,0;4.0888,3.9262,0;4.5862,3.0587,0;1.9837,1.5664,0;1.4863,2.4339,0;3.2213,3.4288,0;3.7187,2.5613,0;2.8512,2.0638,0;2.3538,2.9313,0;
Duplicates	ChEBI191069_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191069_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191069_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191069_p7.sdf