CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07039 (6388)

Formula C₁₈H₁₄IN₃O₃

MW 447.23

InChIKey RXSZCFAPSDTELY-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 2.87606

PSA 106.14

MR 99.7285

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.78158

PM7_Total_Energy_ev -4066.30741

PM7_Electronic_Energy_ev -29323.28185

PM7_Dipole_Debye 5.9138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.223

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 379.75

PM7_COSMO_Volue_cubic_ang 428.2

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 9.223

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -5.241

PM7_Electronigativity_ev 5.241

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 3.44903076343546

OPENEYE_Name (2~{S})-~{N}-(4-cyano-3-iodo-phenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methyl-propanamide

SMILES C(#N)c1ccc(cc1)OCC(C(=O)Nc2ccc(c(c2)I)C#N)(C)O

Canonical_SMILES N#Cc1ccc(cc1)OC[C@@](C(=O)Nc1ccc(c(c1)I)C#N)(O)C

InChI 1/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1

AuxInfo 1/1/N:16,4,5,3,6,7,8,9,1,2,17,10,11,12,13,14,15,18,25,19,20,21,22,23,24/E:(2,3)(6,7)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCNNNOOOIHHHHHHHHHHHHHH/rB:;;;;d3;d4;s5;;s1s4d5;s2s3;s6d9;s7d8;s9d11;;;;s15s16s17;t1;t2;s12s15;d15;s18;s13s17;s14;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s21;s23;/rC:3.5943,-6.7116,0;-1.735,2.0001,0;-.8675,.4975,0;3.5993,-4.981,0;2.0955,-5.8463,0;;3.098,-4.1097,0;1.5942,-4.9751,0;.8675,1.5027,0;3.0956,-5.8449,0;-.8675,1.5027,0;.8675,.4975,0;2.0929,-4.1024,0;0,2.0104,0;1.7313,-1.0038,0;3.0979,-.6397,0;2.0954,-2.3703,0;2.5966,-1.505,0;4.093,-7.5784,0;-2.6025,2.4976,0;1.7328,-.0038,0;.8646,-1.5025,0;3.4619,-2.0063,0;1.5941,-3.2356,0;0,3.0104,0;-1.3001,.2469,0;4.0993,-4.9825,0;1.8455,-6.2793,0;0,-.5,0;3.3499,-3.6778,0;1.0942,-4.9758,0;1.3012,1.7514,0;2.6653,-.3891,0;3.5306,-.8903,0;3.3485,-.2071,0;1.6627,-2.1197,0;2.528,-2.6209,0;2.1662,.2456,0;3.8953,-1.7569,0;

Duplicates DB07039

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07039.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07039.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07039.sdf

Formula	C₁₈H₁₄IN₃O₃
MW	447.23
InChIKey	RXSZCFAPSDTELY-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	2.87606
PSA	106.14
MR	99.7285
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.78158
PM7_Total_Energy_ev	-4066.30741
PM7_Electronic_Energy_ev	-29323.28185
PM7_Dipole_Debye	5.9138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.223
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	379.75
PM7_COSMO_Volue_cubic_ang	428.2
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	9.223
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-5.241
PM7_Electronigativity_ev	5.241
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	3.44903076343546
OPENEYE_Name	(2~{S})-~{N}-(4-cyano-3-iodo-phenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methyl-propanamide
SMILES	C(#N)c1ccc(cc1)OCC(C(=O)Nc2ccc(c(c2)I)C#N)(C)O
Canonical_SMILES	N#Cc1ccc(cc1)OC[C@@](C(=O)Nc1ccc(c(c1)I)C#N)(O)C
InChI	1/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1
AuxInfo	1/1/N:16,4,5,3,6,7,8,9,1,2,17,10,11,12,13,14,15,18,25,19,20,21,22,23,24/E:(2,3)(6,7)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCNNNOOOIHHHHHHHHHHHHHH/rB:;;;;d3;d4;s5;;s1s4d5;s2s3;s6d9;s7d8;s9d11;;;;s15s16s17;t1;t2;s12s15;d15;s18;s13s17;s14;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s21;s23;/rC:3.5943,-6.7116,0;-1.735,2.0001,0;-.8675,.4975,0;3.5993,-4.981,0;2.0955,-5.8463,0;;3.098,-4.1097,0;1.5942,-4.9751,0;.8675,1.5027,0;3.0956,-5.8449,0;-.8675,1.5027,0;.8675,.4975,0;2.0929,-4.1024,0;0,2.0104,0;1.7313,-1.0038,0;3.0979,-.6397,0;2.0954,-2.3703,0;2.5966,-1.505,0;4.093,-7.5784,0;-2.6025,2.4976,0;1.7328,-.0038,0;.8646,-1.5025,0;3.4619,-2.0063,0;1.5941,-3.2356,0;0,3.0104,0;-1.3001,.2469,0;4.0993,-4.9825,0;1.8455,-6.2793,0;0,-.5,0;3.3499,-3.6778,0;1.0942,-4.9758,0;1.3012,1.7514,0;2.6653,-.3891,0;3.5306,-.8903,0;3.3485,-.2071,0;1.6627,-2.1197,0;2.528,-2.6209,0;2.1662,.2456,0;3.8953,-1.7569,0;
Duplicates	DB07039
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07039.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07039.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07039.sdf