CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04814 (5142)

Formula C₁₅H₁₆I₃NO₃

MW 639.01

InChIKey CWRBDUIQDIHWJZ-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 5.64

logP 5.19

PSA 66.4

MR 114.803

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.78681

PM7_Total_Energy_ev -3800.76203

PM7_Electronic_Energy_ev -26764.81348

PM7_Dipole_Debye 4.06657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 372.71

PM7_COSMO_Volue_cubic_ang 447.84

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 3.050581442568003

OPENEYE_Name (2~{E})-2-[[3-(butanoylamino)-2,4,6-triiodo-phenyl]methylene]butanoic acid

SMILES c1c(c(c(c(c1I)NC(=O)CCC)I)C=C(C(=O)O)CC)I

Canonical_SMILES CCCC(=O)Nc1c(I)cc(c(c1I)/C=C(/C(=O)O)CC)I

InChI 1/C15H16I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22)/f/h19,21H

InChI_3D 1S/C15H16I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22)/b8-6+

AuxInfo 1/1/N:12,11,15,13,14,7,1,8,2,4,5,10,6,3,9,20,21,22,16,18,17,19/E:(21,22)/F:12,11,15,13,14,7,1,8,2,4,5,10,6,3,9,20,21,22,16,18,19,17/rA:38nCCCCCCCCCCCCCCCNOOOIIIHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s2;w7;s8;;;;s8s11;s10;s12s14;s3s10;d9;d10;s9;s4;s5;s6;s1;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.3856,2.3732,0;-3.2502,1.8707,0;-4.1177,2.3681,0;2.5995,1.4976,0;-3.2443,-.1293,0;5.202,2.9899,0;-3.2472,.8707,0;3.467,1.995,0;4.3345,2.4925,0;1.735,2.0001,0;-4.9822,1.8656,0;2.5966,.4976,0;-4.1206,3.3681,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-2.3871,2.8732,0;-3.7443,-.1308,0;-2.7443,-.1278,0;-3.2428,-.6293,0;5.4508,2.5562,0;4.9533,3.4237,0;5.6358,3.2386,0;-3.7472,.8692,0;-2.7472,.8722,0;3.7158,1.5613,0;3.2183,2.4288,0;4.0858,2.9262,0;4.5833,2.0587,0;1.7365,2.5001,0;-4.5544,3.6168,0;

Duplicates DB04814

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04814.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04814.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04814.sdf

Formula	C₁₅H₁₆I₃NO₃
MW	639.01
InChIKey	CWRBDUIQDIHWJZ-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	5.64
logP	5.19
PSA	66.4
MR	114.803
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.78681
PM7_Total_Energy_ev	-3800.76203
PM7_Electronic_Energy_ev	-26764.81348
PM7_Dipole_Debye	4.06657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	372.71
PM7_COSMO_Volue_cubic_ang	447.84
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	3.050581442568003
OPENEYE_Name	(2~{E})-2-[[3-(butanoylamino)-2,4,6-triiodo-phenyl]methylene]butanoic acid
SMILES	c1c(c(c(c(c1I)NC(=O)CCC)I)C=C(C(=O)O)CC)I
Canonical_SMILES	CCCC(=O)Nc1c(I)cc(c(c1I)/C=C(/C(=O)O)CC)I
InChI	1/C15H16I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22)/f/h19,21H
InChI_3D	1S/C15H16I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22)/b8-6+
AuxInfo	1/1/N:12,11,15,13,14,7,1,8,2,4,5,10,6,3,9,20,21,22,16,18,17,19/E:(21,22)/F:12,11,15,13,14,7,1,8,2,4,5,10,6,3,9,20,21,22,16,18,19,17/rA:38nCCCCCCCCCCCCCCCNOOOIIIHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s2;w7;s8;;;;s8s11;s10;s12s14;s3s10;d9;d10;s9;s4;s5;s6;s1;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.3856,2.3732,0;-3.2502,1.8707,0;-4.1177,2.3681,0;2.5995,1.4976,0;-3.2443,-.1293,0;5.202,2.9899,0;-3.2472,.8707,0;3.467,1.995,0;4.3345,2.4925,0;1.735,2.0001,0;-4.9822,1.8656,0;2.5966,.4976,0;-4.1206,3.3681,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-2.3871,2.8732,0;-3.7443,-.1308,0;-2.7443,-.1278,0;-3.2428,-.6293,0;5.4508,2.5562,0;4.9533,3.4237,0;5.6358,3.2386,0;-3.7472,.8692,0;-2.7472,.8722,0;3.7158,1.5613,0;3.2183,2.4288,0;4.0858,2.9262,0;4.5833,2.0587,0;1.7365,2.5001,0;-4.5544,3.6168,0;
Duplicates	DB04814
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04814.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04814.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04814.sdf