CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105371_s0_p0 (5571)

Formula C₁₈H₂₂INO₂

MW 411.28

InChIKey PTARSFHGDDMYOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.6827

PSA 29.54

MR 100.642

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.33289

PM7_Total_Energy_ev -3507.19096

PM7_Electronic_Energy_ev -27851.93754

PM7_Dipole_Debye 3.69061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev 0.015

PM7_COSMO_Area_square_ang 342.83

PM7_COSMO_Volue_cubic_ang 412.98

PM7_Electron_Affinity_ev -0.015

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 8.879

PM7_Global_Hardness_ev 4.4395

PM7_Global_Softness_ev 0.22525059128280212

PM7_Chemical_Potential_ev -4.4245

PM7_Electronigativity_ev 4.4245

PM7_Back_Donation_Energy_ev -1.109875

PM7_Electrophilicity_ev 2.204775340691519

OPENEYE_Name [(~{Z})-3-iodoallyl] (1~{R},2~{S},3~{R},5~{S},8~{S})-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate

SMILES c1ccc(cc1)C2CC3CCC(C2C(=O)OCC=CI)N3C

Canonical_SMILES I/C=CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@H]1c1ccccc1

InChI 1/C18H22INO2/c1-20-14-8-9-16(20)17(18(21)22-11-5-10-19)15(12-14)13-6-3-2-4-7-13/h2-7,10,14-17H,8-9,11-12H2,1H3

InChI_3D 1S/C18H22INO2/c1-20-14-8-9-16(20)17(18(21)22-11-5-10-19)15(12-14)13-6-3-2-4-7-13/h2-7,10,14-17H,8-9,11-12H2,1H3/b10-5-/t14-,15-,16+,17-/m0/s1

AuxInfo 1/0/N:17,1,2,3,7,4,5,10,11,8,18,12,6,15,13,16,14,9,22,19,20,21/E:(3,4)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCNOOIHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;;s10;;s6s12;s9s13;s10s12;s11s14;;s7;s15s16s17;d9;s9s18;s8;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;/rC:2.973,-.4732,0;2.3453,-1.2517,0;2.618,.4617,0;1.3526,-1.0937,0;1.6253,.6197,0;.9876,-.1572,0;-2.3604,-3.0676,0;-1.5866,-3.7011,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-2.1987,-2.0807,0;-1.9728,3.8288,0;-.3277,-1.374,0;-2.0369,-1.0939,0;-1.7484,-4.6879,0;3.4668,-.5518,0;2.5248,-1.7184,0;2.9335,.8496,0;1.0388,-1.483,0;1.4479,1.0872,0;-2.8281,-3.2443,0;-1.1189,-3.5244,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;-1.7052,-2.1616,0;-2.6921,-1.9999,0;

Duplicates CHEMBL105371_s0_p0;CHEMBL107958_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105371_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105371_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105371_s0_p0.sdf

Formula	C₁₈H₂₂INO₂
MW	411.28
InChIKey	PTARSFHGDDMYOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.6827
PSA	29.54
MR	100.642
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.33289
PM7_Total_Energy_ev	-3507.19096
PM7_Electronic_Energy_ev	-27851.93754
PM7_Dipole_Debye	3.69061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	0.015
PM7_COSMO_Area_square_ang	342.83
PM7_COSMO_Volue_cubic_ang	412.98
PM7_Electron_Affinity_ev	-0.015
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	8.879
PM7_Global_Hardness_ev	4.4395
PM7_Global_Softness_ev	0.22525059128280212
PM7_Chemical_Potential_ev	-4.4245
PM7_Electronigativity_ev	4.4245
PM7_Back_Donation_Energy_ev	-1.109875
PM7_Electrophilicity_ev	2.204775340691519
OPENEYE_Name	[(~{Z})-3-iodoallyl] (1~{R},2~{S},3~{R},5~{S},8~{S})-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILES	c1ccc(cc1)C2CC3CCC(C2C(=O)OCC=CI)N3C
Canonical_SMILES	I/C=CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@H]1c1ccccc1
InChI	1/C18H22INO2/c1-20-14-8-9-16(20)17(18(21)22-11-5-10-19)15(12-14)13-6-3-2-4-7-13/h2-7,10,14-17H,8-9,11-12H2,1H3
InChI_3D	1S/C18H22INO2/c1-20-14-8-9-16(20)17(18(21)22-11-5-10-19)15(12-14)13-6-3-2-4-7-13/h2-7,10,14-17H,8-9,11-12H2,1H3/b10-5-/t14-,15-,16+,17-/m0/s1
AuxInfo	1/0/N:17,1,2,3,7,4,5,10,11,8,18,12,6,15,13,16,14,9,22,19,20,21/E:(3,4)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCNOOIHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;;s10;;s6s12;s9s13;s10s12;s11s14;;s7;s15s16s17;d9;s9s18;s8;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;/rC:2.973,-.4732,0;2.3453,-1.2517,0;2.618,.4617,0;1.3526,-1.0937,0;1.6253,.6197,0;.9876,-.1572,0;-2.3604,-3.0676,0;-1.5866,-3.7011,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-2.1987,-2.0807,0;-1.9728,3.8288,0;-.3277,-1.374,0;-2.0369,-1.0939,0;-1.7484,-4.6879,0;3.4668,-.5518,0;2.5248,-1.7184,0;2.9335,.8496,0;1.0388,-1.483,0;1.4479,1.0872,0;-2.8281,-3.2443,0;-1.1189,-3.5244,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;-1.7052,-2.1616,0;-2.6921,-1.9999,0;
Duplicates	CHEMBL105371_s0_p0;CHEMBL107958_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105371_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105371_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105371_s0_p0.sdf