CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105371_s0_p7 (5572)

Formula C₁₈H₂₃INO₂

MW 412.29

InChIKey PTARSFHGDDMYOJ-DDLRCIOMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.8969

PSA 30.74

MR 101.605

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.31019

PM7_Total_Energy_ev -3514.67042

PM7_Electronic_Energy_ev -28645.80955

PM7_Dipole_Debye 8.56624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.462

PM7_LUMO_Energy_ev -3.286

PM7_COSMO_Area_square_ang 334.57

PM7_COSMO_Volue_cubic_ang 411.97

PM7_Electron_Affinity_ev 3.286

PM7_Ionization_Energy_ev 11.462

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -7.374

PM7_Electronigativity_ev 7.374

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 6.650669765166341

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

SMILES c1ccc(cc1)C2CC3CCC(C2C(=O)OCC=CI)[NH+]3C

Canonical_SMILES I/C=CCOC(=O)[C@@H]1[C@H]2CC[C@H]([N@@H+]2C)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/p+1/fC18H23INO2/h20H/q+1

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/p+1/b10-5-/t14-,15-,16+,17-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOIHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-2.8595,4.2911,0;-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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.7052,-2.1616,0;-2.6921,-1.9999,0;-1.5826,4.1415,0;

Duplicates CHEMBL105371_s0_p7;CHEMBL107958_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105371_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105371_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105371_s0_p7.sdf

Formula	C₁₈H₂₃INO₂
MW	412.29
InChIKey	PTARSFHGDDMYOJ-DDLRCIOMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.8969
PSA	30.74
MR	101.605
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.31019
PM7_Total_Energy_ev	-3514.67042
PM7_Electronic_Energy_ev	-28645.80955
PM7_Dipole_Debye	8.56624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.462
PM7_LUMO_Energy_ev	-3.286
PM7_COSMO_Area_square_ang	334.57
PM7_COSMO_Volue_cubic_ang	411.97
PM7_Electron_Affinity_ev	3.286
PM7_Ionization_Energy_ev	11.462
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-7.374
PM7_Electronigativity_ev	7.374
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	6.650669765166341
OPENEYE_Name	[(~{Z})-3-iodoallyl] (1~{R},2~{S},3~{R},5~{S},8~{S})-8-methyl-3-phenyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILES	c1ccc(cc1)C2CC3CCC(C2C(=O)OCC=CI)[NH+]3C
Canonical_SMILES	I/C=CCOC(=O)[C@@H]1[C@H]2CC[C@H]([N@@H+]2C)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/p+1/fC18H23INO2/h20H/q+1
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/p+1/b10-5-/t14-,15-,16+,17-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOIHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-2.8595,4.2911,0;-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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.7052,-2.1616,0;-2.6921,-1.9999,0;-1.5826,4.1415,0;
Duplicates	CHEMBL105371_s0_p7;CHEMBL107958_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105371_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105371_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105371_s0_p7.sdf