CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07607_t1 (7080)

Formula C₂₁H₁₆IN₃OS

MW 485.34

InChIKey RXDZANYWRNIAOR-LQFNOIFHNA-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 104.70831

PM7_Total_Energy_ev -4047.55582

PM7_Electronic_Energy_ev -31273.18414

PM7_Dipole_Debye 3.03247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.713

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 401.38

PM7_COSMO_Volue_cubic_ang 457.86

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 8.713

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 3.0940187548840843

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

SMILES c1cc(cc(c1)I)c2c([nH]c(n2)c3ccc(cc3)S(=O)C)c4ccncc4

Canonical_SMILES Ic1cccc(c1)c1nc([nH]c1c1ccncc1)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/h24H

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;s18s20;s19d20;;s16s21d25;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s23;/rC:-4.1714,-1.402,0;-3.2195,-1.7085,0;2.0807,-3.2448,0;.6753,-4.2622,0;2.6702,-4.0591,0;1.2648,-5.0765,0;-4.3802,-.4187,0;-.8675,.4975,0;.8675,.4975,0;-2.683,-.0584,0;-.8675,1.5027,0;.8675,1.5027,0;1.0863,-3.3505,0;-2.4742,-1.0417,0;;2.2652,-4.979,0;-3.637,.2581,0;0,-1,0;-.8108,-1.5853,0;.4999,-2.5405,0;3.8463,-5.6862,0;0,2.0104,0;.811,-1.5855,0;-.5017,-2.5378,0;2.4433,-6.7019,0;2.8516,-5.789,0;-3.8447,1.2363,0;-4.5426,-1.737,0;-3.1157,-2.1976,0;2.2842,-2.7881,0;.1779,-4.3129,0;3.1674,-4.0062,0;1.0593,-5.5323,0;-4.8561,-.2655,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3103,.2749,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7949,-5.1889,0;4.3436,-5.6348,0;3.8977,-6.1836,0;1.2864,-1.4304,0;

Duplicates DB07607_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07607_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07607_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07607_t1.sdf

Formula	C₂₁H₁₆IN₃OS
MW	485.34
InChIKey	RXDZANYWRNIAOR-LQFNOIFHNA-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	104.70831
PM7_Total_Energy_ev	-4047.55582
PM7_Electronic_Energy_ev	-31273.18414
PM7_Dipole_Debye	3.03247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.713
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	401.38
PM7_COSMO_Volue_cubic_ang	457.86
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	8.713
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	3.0940187548840843
OPENEYE_Name	4-[4-(3-iodophenyl)-2-[4-[(~{R})-methylsulfinyl]phenyl]-1~{H}-imidazol-5-yl]pyridine
SMILES	c1cc(cc(c1)I)c2c([nH]c(n2)c3ccc(cc3)S(=O)C)c4ccncc4
Canonical_SMILES	Ic1cccc(c1)c1nc([nH]c1c1ccncc1)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/h24H
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;s18s20;s19d20;;s16s21d25;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s23;/rC:-4.1714,-1.402,0;-3.2195,-1.7085,0;2.0807,-3.2448,0;.6753,-4.2622,0;2.6702,-4.0591,0;1.2648,-5.0765,0;-4.3802,-.4187,0;-.8675,.4975,0;.8675,.4975,0;-2.683,-.0584,0;-.8675,1.5027,0;.8675,1.5027,0;1.0863,-3.3505,0;-2.4742,-1.0417,0;;2.2652,-4.979,0;-3.637,.2581,0;0,-1,0;-.8108,-1.5853,0;.4999,-2.5405,0;3.8463,-5.6862,0;0,2.0104,0;.811,-1.5855,0;-.5017,-2.5378,0;2.4433,-6.7019,0;2.8516,-5.789,0;-3.8447,1.2363,0;-4.5426,-1.737,0;-3.1157,-2.1976,0;2.2842,-2.7881,0;.1779,-4.3129,0;3.1674,-4.0062,0;1.0593,-5.5323,0;-4.8561,-.2655,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3103,.2749,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7949,-5.1889,0;4.3436,-5.6348,0;3.8977,-6.1836,0;1.2864,-1.4304,0;
Duplicates	DB07607_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07607_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07607_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07607_t1.sdf