CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07962 (7472)

Formula C₁₇H₁₄F₂INO₄

MW 461.21

InChIKey ZMRRBWRMQPQQAN-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 3.6258

PSA 75.63

MR 95.2362

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.40311

PM7_Total_Energy_ev -4798.99416

PM7_Electronic_Energy_ev -32546.40709

PM7_Dipole_Debye 1.9713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 366.38

PM7_COSMO_Volue_cubic_ang 413.71

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 3.086252020325701

OPENEYE_Name methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodo-benzoyl]amino]propanoate

SMILES c1cc(cc(c1c2cc(c(c(c2)I)O)C(=O)NCCC(=O)OC)F)F

Canonical_SMILES COC(=O)CCNC(=O)c1cc(cc(c1O)I)c1ccc(cc1F)F

InChI 1/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)

AuxInfo 1/1/N:15,2,1,16,17,3,4,5,7,10,6,8,11,12,14,9,13,23,24,25,18,20,21,19,22/F:m/rA:39nCCCCCCCCCCCCCCCCCNOOOOFFIHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4s6;s3;d8;s2d5;s5d6;d4s9;s8;;;s14;s16;s13s17;d13;d14;s9;s14s15;s10;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s17;s17;s18;s21;/rC:-.8675,.4975,0;;-1.7394,3.0002,0;-2.6048,1.4962,0;.8675,1.5027,0;-.8675,1.5027,0;-1.735,2.0001,0;-2.6047,3.5014,0;-3.4745,2.9975,0;.8675,.4975,0;0,2.0104,0;-3.4789,1.9924,0;-2.6048,4.5014,0;-3.471,8.0014,0;-4.3371,9.5013,0;-3.4709,7.0014,0;-3.4709,6.0014,0;-3.4708,5.0014,0;-1.7388,5.0014,0;-2.605,8.5014,0;-4.3398,3.4987,0;-4.337,8.5013,0;1.7328,-.0038,0;0,3.0104,0;-4.3442,1.4911,0;-1.3001,.2469,0;0,-.5,0;-1.3068,3.2508,0;-2.6025,.9962,0;1.3012,1.7514,0;-4.8371,9.5013,0;-3.8371,9.5013,0;-4.3371,10.0013,0;-2.9709,7.0014,0;-3.9709,7.0013,0;-2.9709,6.0014,0;-3.9709,6.0013,0;-3.9038,4.7513,0;-4.7732,3.2494,0;

Duplicates DB07962

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07962.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07962.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07962.sdf

Formula	C₁₇H₁₄F₂INO₄
MW	461.21
InChIKey	ZMRRBWRMQPQQAN-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	3.6258
PSA	75.63
MR	95.2362
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.40311
PM7_Total_Energy_ev	-4798.99416
PM7_Electronic_Energy_ev	-32546.40709
PM7_Dipole_Debye	1.9713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	366.38
PM7_COSMO_Volue_cubic_ang	413.71
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	3.086252020325701
OPENEYE_Name	methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodo-benzoyl]amino]propanoate
SMILES	c1cc(cc(c1c2cc(c(c(c2)I)O)C(=O)NCCC(=O)OC)F)F
Canonical_SMILES	COC(=O)CCNC(=O)c1cc(cc(c1O)I)c1ccc(cc1F)F
InChI	1/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)
AuxInfo	1/1/N:15,2,1,16,17,3,4,5,7,10,6,8,11,12,14,9,13,23,24,25,18,20,21,19,22/F:m/rA:39nCCCCCCCCCCCCCCCCCNOOOOFFIHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4s6;s3;d8;s2d5;s5d6;d4s9;s8;;;s14;s16;s13s17;d13;d14;s9;s14s15;s10;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s17;s17;s18;s21;/rC:-.8675,.4975,0;;-1.7394,3.0002,0;-2.6048,1.4962,0;.8675,1.5027,0;-.8675,1.5027,0;-1.735,2.0001,0;-2.6047,3.5014,0;-3.4745,2.9975,0;.8675,.4975,0;0,2.0104,0;-3.4789,1.9924,0;-2.6048,4.5014,0;-3.471,8.0014,0;-4.3371,9.5013,0;-3.4709,7.0014,0;-3.4709,6.0014,0;-3.4708,5.0014,0;-1.7388,5.0014,0;-2.605,8.5014,0;-4.3398,3.4987,0;-4.337,8.5013,0;1.7328,-.0038,0;0,3.0104,0;-4.3442,1.4911,0;-1.3001,.2469,0;0,-.5,0;-1.3068,3.2508,0;-2.6025,.9962,0;1.3012,1.7514,0;-4.8371,9.5013,0;-3.8371,9.5013,0;-4.3371,10.0013,0;-2.9709,7.0014,0;-3.9709,7.0013,0;-2.9709,6.0014,0;-3.9709,6.0013,0;-3.9038,4.7513,0;-4.7732,3.2494,0;
Duplicates	DB07962
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07962.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07962.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07962.sdf