CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111458 (12486)

Formula C₁₅H₁₆INO₂

MW 369.2

InChIKey DNMVMHOPCNFGIC-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

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 3.23

logP 3.333

PSA 38.33

MR 85.7917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.8001

PM7_Total_Energy_ev -3058.44293

PM7_Electronic_Energy_ev -20706.08666

PM7_Dipole_Debye 5.47604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 302.38

PM7_COSMO_Volue_cubic_ang 349.2

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -4.629

PM7_Electronigativity_ev 4.629

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 2.7995350143715703

OPENEYE_Name 2-iodo-~{N}-[2-(7-methoxy-1-naphthyl)ethyl]acetamide

SMILES c1cc2ccc(cc2c(c1)CCNC(=O)CI)OC

Canonical_SMILES ICC(=O)NCCc1cccc2c1cc(OC)cc2

InChI 1/C15H16INO2/c1-19-13-6-5-11-3-2-4-12(14(11)9-13)7-8-17-15(18)10-16/h2-6,9H,7-8,10H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H16INO2/c1-19-13-6-5-11-3-2-4-12(14(11)9-13)7-8-17-15(18)10-16/h2-6,9H,7-8,10H2,1H3,(H,17,18)

AuxInfo 1/1/N:12,1,2,4,3,5,13,15,6,14,7,9,10,8,11,19,16,17,18/F:m/rA:35nCCCCCCCCCCCCCCCNOOIHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;s9;s11;s13;s11s15;d11;s10s12;s14;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;.0019,5.0135,0;5.2056,1.0084,0;.8679,2.5135,0;.0019,6.0135,0;.8679,3.5135,0;.8679,4.5135,0;-.8642,4.5135,0;4.3394,1.5081,0;.0019,7.0135,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;.3679,2.5135,0;1.3679,2.5135,0;.5019,6.0135,0;-.4981,6.0135,0;.3679,3.5135,0;1.3679,3.5135,0;1.3009,4.7635,0;

Duplicates CHEMBL111458

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111458.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111458.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111458.sdf

Formula	C₁₅H₁₆INO₂
MW	369.2
InChIKey	DNMVMHOPCNFGIC-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
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	3.23
logP	3.333
PSA	38.33
MR	85.7917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.8001
PM7_Total_Energy_ev	-3058.44293
PM7_Electronic_Energy_ev	-20706.08666
PM7_Dipole_Debye	5.47604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	302.38
PM7_COSMO_Volue_cubic_ang	349.2
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-4.629
PM7_Electronigativity_ev	4.629
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	2.7995350143715703
OPENEYE_Name	2-iodo-~{N}-[2-(7-methoxy-1-naphthyl)ethyl]acetamide
SMILES	c1cc2ccc(cc2c(c1)CCNC(=O)CI)OC
Canonical_SMILES	ICC(=O)NCCc1cccc2c1cc(OC)cc2
InChI	1/C15H16INO2/c1-19-13-6-5-11-3-2-4-12(14(11)9-13)7-8-17-15(18)10-16/h2-6,9H,7-8,10H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H16INO2/c1-19-13-6-5-11-3-2-4-12(14(11)9-13)7-8-17-15(18)10-16/h2-6,9H,7-8,10H2,1H3,(H,17,18)
AuxInfo	1/1/N:12,1,2,4,3,5,13,15,6,14,7,9,10,8,11,19,16,17,18/F:m/rA:35nCCCCCCCCCCCCCCCNOOIHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;s9;s11;s13;s11s15;d11;s10s12;s14;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;.0019,5.0135,0;5.2056,1.0084,0;.8679,2.5135,0;.0019,6.0135,0;.8679,3.5135,0;.8679,4.5135,0;-.8642,4.5135,0;4.3394,1.5081,0;.0019,7.0135,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;.3679,2.5135,0;1.3679,2.5135,0;.5019,6.0135,0;-.4981,6.0135,0;.3679,3.5135,0;1.3679,3.5135,0;1.3009,4.7635,0;
Duplicates	CHEMBL111458
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111458.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111458.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111458.sdf