CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104291_s0_p7 (4443)

Formula C₁₉H₂₃INO₃

MW 440.3

InChIKey ZUEUSOPEOZVFIR-FNFSLPFGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 3.7317

PSA 32.13

MR 107.41

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.37146

PM7_Total_Energy_ev -3931.7457

PM7_Electronic_Energy_ev -31537.25033

PM7_Dipole_Debye 20.38076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.601

PM7_LUMO_Energy_ev -3.938

PM7_COSMO_Area_square_ang 370.45

PM7_COSMO_Volue_cubic_ang 444.92

PM7_Electron_Affinity_ev 3.938

PM7_Ionization_Energy_ev 10.601

PM7_Energy_Gap_ev 6.663

PM7_Global_Hardness_ev 3.3315

PM7_Global_Softness_ev 0.30016509079993997

PM7_Chemical_Potential_ev -7.2695

PM7_Electronigativity_ev 7.2695

PM7_Back_Donation_Energy_ev -0.832875

PM7_Electrophilicity_ev 7.931206701185652

OPENEYE_Name (2~{R},4~{S})-4-benzyl-2-[(4-iodo-2-methoxy-phenoxy)methyl]morpholin-4-ium

SMILES c1ccc(cc1)C[NH+]2CCOC(C2)COc3ccc(cc3OC)I

Canonical_SMILES COc1cc(I)ccc1OC[C@@H]1OCC[N@@H+](C1)Cc1ccccc1

InChI 1/C19H22INO3/c1-22-19-11-16(20)7-8-18(19)24-14-17-13-21(9-10-23-17)12-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-14H2,1H3/p+1/fC19H23INO3/h21H/q+1

InChI_3D 1S/C19H22INO3/c1-22-19-11-16(20)7-8-18(19)24-14-17-13-21(9-10-23-17)12-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-14H2,1H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,5,7,6,13,15,8,18,14,19,9,12,16,10,11,24,20,22,21,23/E:(3,4)(5,6)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOIHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;s13;s14;;s9;s16;s13s14s18;s15s16;s11s17;s10s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:3.9239,-4.1471,0;2.9394,-4.3227,0;4.2696,-3.2087,0;2.294,-3.552,0;3.6242,-2.4381,0;1.0609,4.1816,0;.4178,4.9541,0;1.7513,6.0641,0;2.6331,-2.6058,0;2.0459,4.3542,0;2.3944,5.2916,0;.7598,5.8993,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.7272,6.3977,0;1.9911,-1.8392,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;3.3801,5.4599,0;2.6857,3.5856,0;.12,6.6679,0;4.2449,-4.5305,0;2.7686,-4.7926,0;4.7622,-3.1231,0;1.8018,-3.6398,0;3.797,-1.9689,0;.8888,3.7121,0;-.0747,4.8678,0;1.9255,6.5328,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;3.2583,6.5713,0;4.1961,6.2242,0;3.9007,6.8667,0;1.6077,-2.1602,0;2.3744,-1.5181,0;2.8092,2.4744,0;1.8708,2.8202,0;.5465,-.8808,0;

Duplicates CHEMBL104291_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104291_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104291_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104291_s0_p7.sdf

Formula	C₁₉H₂₃INO₃
MW	440.3
InChIKey	ZUEUSOPEOZVFIR-FNFSLPFGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	3.7317
PSA	32.13
MR	107.41
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.37146
PM7_Total_Energy_ev	-3931.7457
PM7_Electronic_Energy_ev	-31537.25033
PM7_Dipole_Debye	20.38076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.601
PM7_LUMO_Energy_ev	-3.938
PM7_COSMO_Area_square_ang	370.45
PM7_COSMO_Volue_cubic_ang	444.92
PM7_Electron_Affinity_ev	3.938
PM7_Ionization_Energy_ev	10.601
PM7_Energy_Gap_ev	6.663
PM7_Global_Hardness_ev	3.3315
PM7_Global_Softness_ev	0.30016509079993997
PM7_Chemical_Potential_ev	-7.2695
PM7_Electronigativity_ev	7.2695
PM7_Back_Donation_Energy_ev	-0.832875
PM7_Electrophilicity_ev	7.931206701185652
OPENEYE_Name	(2~{R},4~{S})-4-benzyl-2-[(4-iodo-2-methoxy-phenoxy)methyl]morpholin-4-ium
SMILES	c1ccc(cc1)C[NH+]2CCOC(C2)COc3ccc(cc3OC)I
Canonical_SMILES	COc1cc(I)ccc1OC[C@@H]1OCC[N@@H+](C1)Cc1ccccc1
InChI	1/C19H22INO3/c1-22-19-11-16(20)7-8-18(19)24-14-17-13-21(9-10-23-17)12-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-14H2,1H3/p+1/fC19H23INO3/h21H/q+1
InChI_3D	1S/C19H22INO3/c1-22-19-11-16(20)7-8-18(19)24-14-17-13-21(9-10-23-17)12-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-14H2,1H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,5,7,6,13,15,8,18,14,19,9,12,16,10,11,24,20,22,21,23/E:(3,4)(5,6)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOIHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;s13;s14;;s9;s16;s13s14s18;s15s16;s11s17;s10s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:3.9239,-4.1471,0;2.9394,-4.3227,0;4.2696,-3.2087,0;2.294,-3.552,0;3.6242,-2.4381,0;1.0609,4.1816,0;.4178,4.9541,0;1.7513,6.0641,0;2.6331,-2.6058,0;2.0459,4.3542,0;2.3944,5.2916,0;.7598,5.8993,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.7272,6.3977,0;1.9911,-1.8392,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;3.3801,5.4599,0;2.6857,3.5856,0;.12,6.6679,0;4.2449,-4.5305,0;2.7686,-4.7926,0;4.7622,-3.1231,0;1.8018,-3.6398,0;3.797,-1.9689,0;.8888,3.7121,0;-.0747,4.8678,0;1.9255,6.5328,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;3.2583,6.5713,0;4.1961,6.2242,0;3.9007,6.8667,0;1.6077,-2.1602,0;2.3744,-1.5181,0;2.8092,2.4744,0;1.8708,2.8202,0;.5465,-.8808,0;
Duplicates	CHEMBL104291_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104291_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104291_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104291_s0_p7.sdf