CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07607_t0 (7079)

Formula C₂₁H₁₆IN₃OS

MW 485.34

InChIKey RXDZANYWRNIAOR-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 6.0134

PSA 77.85

MR 117.815

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.03498

PM7_Total_Energy_ev -4047.54851

PM7_Electronic_Energy_ev -31259.16666

PM7_Dipole_Debye 8.75336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 404.38

PM7_COSMO_Volue_cubic_ang 460.71

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 3.0737750511247444

OPENEYE_Name 4-[5-(3-iodophenyl)-2-[4-[(~{R})-methylsulfinyl]phenyl]-1~{H}-imidazol-4-yl]pyridine

SMILES c1cc(cc(c1)I)c2c(nc([nH]2)c3ccc(cc3)S(=O)C)c4ccncc4

Canonical_SMILES Ic1cccc(c1)c1[nH]c(nc1c1ccncc1)c1ccc(cc1)[S@](=O)C

InChI 1/C21H16IN3OS/c1-27(26)18-7-5-15(6-8-18)21-24-19(14-9-11-23-12-10-14)20(25-21)16-3-2-4-17(22)13-16/h2-13H,1H3,(H,24,25)/f/h25H

InChI_3D 1S/C21H16IN3OS/c1-27(26)18-7-5-15(6-8-18)21-24-19(14-9-11-23-12-10-14)20(25-21)16-3-2-4-17(22)13-16/h2-13H,1H3,(H,24,25)/t27-/m1/s1

AuxInfo 1/1/N:21,1,2,7,3,4,5,6,8,9,11,12,10,15,13,14,17,16,18,19,20,27,22,23,24,25,26/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCCCNNNOSIHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;d8;s9;s3d4;s2d10;s8d9;s5d6;d7s10;s15;s14d18;s13;;s11d12;s18d20;s19s20;;s16s21d25;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s24;/rC:3.6285,.2478,0;2.6793,-.067,0;-.6791,-4.264,0;-2.0828,-3.2442,0;-1.27,-5.0772,0;-2.6736,-4.0574,0;4.3777,-.4225,0;-.8675,.4975,0;.8675,.4975,0;3.2208,-1.7155,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0885,-3.3516,0;2.4717,-1.0452,0;;-2.2702,-4.9781,0;4.1776,-1.4075,0;0,-1,0;.8083,-1.5889,0;-.5008,-2.5426,0;-2.4513,-6.7006,0;0,2.0104,0;-.8094,-1.5897,0;.5037,-2.5416,0;-3.8525,-5.6825,0;-2.858,-5.7871,0;4.9229,-2.0743,0;3.7302,.7373,0;2.3067,.2664,0;-.1818,-4.3155,0;-2.2855,-2.7871,0;-1.0653,-5.5334,0;-3.1707,-4.0037,0;4.8522,-.2651,0;-1.3001,.2469,0;1.3001,.2469,0;3.117,-2.2046,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9945,-6.4972,0;-2.9081,-6.904,0;-2.2479,-7.1574,0;.7987,-2.9453,0;

Duplicates DB07607_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07607_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07607_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07607_t0.sdf

Formula	C₂₁H₁₆IN₃OS
MW	485.34
InChIKey	RXDZANYWRNIAOR-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	6.0134
PSA	77.85
MR	117.815
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.03498
PM7_Total_Energy_ev	-4047.54851
PM7_Electronic_Energy_ev	-31259.16666
PM7_Dipole_Debye	8.75336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	404.38
PM7_COSMO_Volue_cubic_ang	460.71
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	3.0737750511247444
OPENEYE_Name	4-[5-(3-iodophenyl)-2-[4-[(~{R})-methylsulfinyl]phenyl]-1~{H}-imidazol-4-yl]pyridine
SMILES	c1cc(cc(c1)I)c2c(nc([nH]2)c3ccc(cc3)S(=O)C)c4ccncc4
Canonical_SMILES	Ic1cccc(c1)c1[nH]c(nc1c1ccncc1)c1ccc(cc1)[S@](=O)C
InChI	1/C21H16IN3OS/c1-27(26)18-7-5-15(6-8-18)21-24-19(14-9-11-23-12-10-14)20(25-21)16-3-2-4-17(22)13-16/h2-13H,1H3,(H,24,25)/f/h25H
InChI_3D	1S/C21H16IN3OS/c1-27(26)18-7-5-15(6-8-18)21-24-19(14-9-11-23-12-10-14)20(25-21)16-3-2-4-17(22)13-16/h2-13H,1H3,(H,24,25)/t27-/m1/s1
AuxInfo	1/1/N:21,1,2,7,3,4,5,6,8,9,11,12,10,15,13,14,17,16,18,19,20,27,22,23,24,25,26/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCCCNNNOSIHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;d8;s9;s3d4;s2d10;s8d9;s5d6;d7s10;s15;s14d18;s13;;s11d12;s18d20;s19s20;;s16s21d25;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s24;/rC:3.6285,.2478,0;2.6793,-.067,0;-.6791,-4.264,0;-2.0828,-3.2442,0;-1.27,-5.0772,0;-2.6736,-4.0574,0;4.3777,-.4225,0;-.8675,.4975,0;.8675,.4975,0;3.2208,-1.7155,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0885,-3.3516,0;2.4717,-1.0452,0;;-2.2702,-4.9781,0;4.1776,-1.4075,0;0,-1,0;.8083,-1.5889,0;-.5008,-2.5426,0;-2.4513,-6.7006,0;0,2.0104,0;-.8094,-1.5897,0;.5037,-2.5416,0;-3.8525,-5.6825,0;-2.858,-5.7871,0;4.9229,-2.0743,0;3.7302,.7373,0;2.3067,.2664,0;-.1818,-4.3155,0;-2.2855,-2.7871,0;-1.0653,-5.5334,0;-3.1707,-4.0037,0;4.8522,-.2651,0;-1.3001,.2469,0;1.3001,.2469,0;3.117,-2.2046,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9945,-6.4972,0;-2.9081,-6.904,0;-2.2479,-7.1574,0;.7987,-2.9453,0;
Duplicates	DB07607_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07607_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07607_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07607_t0.sdf