CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105217_m2 (5410)

Formula C₂₂H₃₀NO₄

MW 372.48

InChIKey MPBMHKOTFPMJAU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 3.9678

PSA 36.92

MR 109.382

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.27386

PM7_Total_Energy_ev -4466.0635

PM7_Electronic_Energy_ev -39422.0897

PM7_Dipole_Debye 13.5492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.239

PM7_LUMO_Energy_ev -3.86

PM7_COSMO_Area_square_ang 387.9

PM7_COSMO_Volue_cubic_ang 485.04

PM7_Electron_Affinity_ev 3.86

PM7_Ionization_Energy_ev 11.239

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -7.5495

PM7_Electronigativity_ev 7.5495

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 7.723939592085649

OPENEYE_Name [(~{E})-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)allyl]-trimethyl-ammonium

SMILES c1cc(ccc1C=C(c2cc(c(c(c2)OC)OC)OC)C[N+](C)(C)C)OC

Canonical_SMILES COc1ccc(cc1)/C=C(c1cc(OC)c(c(c1)OC)OC)/C[N+](C)(C)C

InChI 1/C22H30NO4/c1-23(2,3)15-18(12-16-8-10-19(24-4)11-9-16)17-13-20(25-5)22(27-7)21(14-17)26-6/h8-14H,15H2,1-7H3/q+1

InChI_3D 1S/C22H30NO4/c1-23(2,3)15-18(12-16-8-10-19(24-4)11-9-16)17-13-20(25-5)22(27-7)21(14-17)26-6/h8-14H,15H2,1-7H3/q+1/b18-12-

AuxInfo 1/0/N:15,16,17,18,19,20,21,1,2,3,4,13,5,6,22,7,8,14,9,10,11,12,23,24,25,26,27/E:(1,2,3)(5,6)(8,9)(10,11)(13,14)(20,21)(25,26)/CRV:23+1/rA:57nCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s7;s8w13;;;;;;;;s14;s15s16s17s22;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-3.7475,0;-.0015,-3.7475,0;;.866,-3.25,0;0,2.0104,0;1.7335,-4.7527,0;-.0015,-4.7527,0;.866,-5.2604,0;0,-1.75,0;.866,-2.25,0;3.4641,-.75,0;2.0981,-.384,0;3.0981,-2.116,0;-.866,3.5104,0;4.1162,-5.1207,0;-1.7335,-4.7476,0;1.7321,-6.7604,0;1.7321,-1.75,0;2.5981,-1.25,0;0,3.0104,0;3.2516,-5.6232,0;-.869,-5.2501,0;.866,-6.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,-3.4969,0;-.4341,-3.4969,0;-.433,-2,0;3.7141,-1.183,0;3.2141,-.317,0;3.8971,-.5,0;1.6651,-.634,0;2.5311,-.134,0;1.8481,.049,0;3.5311,-1.866,0;2.6651,-2.366,0;3.3481,-2.549,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.8649,-4.6884,0;4.3675,-5.5529,0;4.5485,-4.8694,0;-1.4822,-4.3153,0;-1.9848,-5.1799,0;-2.1658,-4.4963,0;1.4821,-7.1934,0;1.9821,-6.3274,0;2.1651,-7.0104,0;1.4821,-1.317,0;1.9821,-2.183,0;

Duplicates CHEMBL105217_m2;CHEMBL1179940

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105217_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105217_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105217_m2.sdf

Formula	C₂₂H₃₀NO₄
MW	372.48
InChIKey	MPBMHKOTFPMJAU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	3.9678
PSA	36.92
MR	109.382
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.27386
PM7_Total_Energy_ev	-4466.0635
PM7_Electronic_Energy_ev	-39422.0897
PM7_Dipole_Debye	13.5492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.239
PM7_LUMO_Energy_ev	-3.86
PM7_COSMO_Area_square_ang	387.9
PM7_COSMO_Volue_cubic_ang	485.04
PM7_Electron_Affinity_ev	3.86
PM7_Ionization_Energy_ev	11.239
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-7.5495
PM7_Electronigativity_ev	7.5495
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	7.723939592085649
OPENEYE_Name	[(~{E})-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)allyl]-trimethyl-ammonium
SMILES	c1cc(ccc1C=C(c2cc(c(c(c2)OC)OC)OC)C[N+](C)(C)C)OC
Canonical_SMILES	COc1ccc(cc1)/C=C(c1cc(OC)c(c(c1)OC)OC)/C[N+](C)(C)C
InChI	1/C22H30NO4/c1-23(2,3)15-18(12-16-8-10-19(24-4)11-9-16)17-13-20(25-5)22(27-7)21(14-17)26-6/h8-14H,15H2,1-7H3/q+1
InChI_3D	1S/C22H30NO4/c1-23(2,3)15-18(12-16-8-10-19(24-4)11-9-16)17-13-20(25-5)22(27-7)21(14-17)26-6/h8-14H,15H2,1-7H3/q+1/b18-12-
AuxInfo	1/0/N:15,16,17,18,19,20,21,1,2,3,4,13,5,6,22,7,8,14,9,10,11,12,23,24,25,26,27/E:(1,2,3)(5,6)(8,9)(10,11)(13,14)(20,21)(25,26)/CRV:23+1/rA:57nCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s7;s8w13;;;;;;;;s14;s15s16s17s22;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-3.7475,0;-.0015,-3.7475,0;;.866,-3.25,0;0,2.0104,0;1.7335,-4.7527,0;-.0015,-4.7527,0;.866,-5.2604,0;0,-1.75,0;.866,-2.25,0;3.4641,-.75,0;2.0981,-.384,0;3.0981,-2.116,0;-.866,3.5104,0;4.1162,-5.1207,0;-1.7335,-4.7476,0;1.7321,-6.7604,0;1.7321,-1.75,0;2.5981,-1.25,0;0,3.0104,0;3.2516,-5.6232,0;-.869,-5.2501,0;.866,-6.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,-3.4969,0;-.4341,-3.4969,0;-.433,-2,0;3.7141,-1.183,0;3.2141,-.317,0;3.8971,-.5,0;1.6651,-.634,0;2.5311,-.134,0;1.8481,.049,0;3.5311,-1.866,0;2.6651,-2.366,0;3.3481,-2.549,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.8649,-4.6884,0;4.3675,-5.5529,0;4.5485,-4.8694,0;-1.4822,-4.3153,0;-1.9848,-5.1799,0;-2.1658,-4.4963,0;1.4821,-7.1934,0;1.9821,-6.3274,0;2.1651,-7.0104,0;1.4821,-1.317,0;1.9821,-2.183,0;
Duplicates	CHEMBL105217_m2;CHEMBL1179940
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105217_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105217_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105217_m2.sdf