CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104291_s0_p0 (4442)

Formula C₁₉H₂₂INO₃

MW 439.29

InChIKey ZUEUSOPEOZVFIR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 3.5175

PSA 30.93

MR 106.447

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.6589

PM7_Total_Energy_ev -3924.35699

PM7_Electronic_Energy_ev -31146.83386

PM7_Dipole_Debye 2.38163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 361.46

PM7_COSMO_Volue_cubic_ang 440.45

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -4.5645

PM7_Electronigativity_ev 4.5645

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 2.501459989194381

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

SMILES c1ccc(cc1)CN2CCOC(C2)COc3ccc(cc3OC)I

Canonical_SMILES COc1cc(I)ccc1OC[C@@H]1OCCN(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

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/t17-/m1/s1

AuxInfo 1/0/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)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOIHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8675,-4.5079,0;0,-4.0104,0;1.735,-4.0104,0;0,-3.0052,0;1.735,-3.0052,0;1.0609,4.1816,0;.4178,4.9541,0;1.7513,6.0641,0;.8675,-2.4975,0;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;.8675,-1.4975,0;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;.8675,-5.0079,0;-.4326,-4.261,0;2.1677,-4.261,0;-.4337,-2.7565,0;2.1688,-2.7565,0;.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;.3675,-1.4975,0;1.3675,-1.4975,0;2.8092,2.4744,0;1.8708,2.8202,0;

Duplicates CHEMBL104291_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104291_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104291_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104291_s0_p0.sdf

Formula	C₁₉H₂₂INO₃
MW	439.29
InChIKey	ZUEUSOPEOZVFIR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	3.5175
PSA	30.93
MR	106.447
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.6589
PM7_Total_Energy_ev	-3924.35699
PM7_Electronic_Energy_ev	-31146.83386
PM7_Dipole_Debye	2.38163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	361.46
PM7_COSMO_Volue_cubic_ang	440.45
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-4.5645
PM7_Electronigativity_ev	4.5645
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	2.501459989194381
OPENEYE_Name	(2~{R},4~{S})-4-benzyl-2-[(4-iodo-2-methoxy-phenoxy)methyl]morpholine
SMILES	c1ccc(cc1)CN2CCOC(C2)COc3ccc(cc3OC)I
Canonical_SMILES	COc1cc(I)ccc1OC[C@@H]1OCCN(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
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/t17-/m1/s1
AuxInfo	1/0/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)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOIHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8675,-4.5079,0;0,-4.0104,0;1.735,-4.0104,0;0,-3.0052,0;1.735,-3.0052,0;1.0609,4.1816,0;.4178,4.9541,0;1.7513,6.0641,0;.8675,-2.4975,0;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;.8675,-1.4975,0;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;.8675,-5.0079,0;-.4326,-4.261,0;2.1677,-4.261,0;-.4337,-2.7565,0;2.1688,-2.7565,0;.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;.3675,-1.4975,0;1.3675,-1.4975,0;2.8092,2.4744,0;1.8708,2.8202,0;
Duplicates	CHEMBL104291_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104291_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104291_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104291_s0_p0.sdf