CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12429 (10192)

Formula C₁₇H₁₄ClF₂IN₂O₂

MW 478.67

InChIKey GFMMXOIFOQCCGU-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 5.5017

PSA 50.36

MR 100.017

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.59013

PM7_Total_Energy_ev -4658.69347

PM7_Electronic_Energy_ev -32708.98419

PM7_Dipole_Debye 1.13071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -1.329

PM7_COSMO_Area_square_ang 376.1

PM7_COSMO_Volue_cubic_ang 430.47

PM7_Electron_Affinity_ev 1.329

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 7.461

PM7_Global_Hardness_ev 3.7305

PM7_Global_Softness_ev 0.2680605816914623

PM7_Chemical_Potential_ev -5.0595

PM7_Electronigativity_ev 5.0595

PM7_Back_Donation_Energy_ev -0.932625

PM7_Electrophilicity_ev 3.430979794933655

OPENEYE_Name 2-(2-chloro-4-iodo-anilino)-~{N}-(cyclopropylmethoxy)-3,4-difluoro-benzamide

SMILES c1cc(c(c(c1C(=O)NOCC2CC2)Nc3ccc(cc3Cl)I)F)F

Canonical_SMILES Ic1ccc(c(c1)Cl)Nc1c(ccc(c1F)F)C(=O)NOCC1CC1

InChI 1/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)/f/h23H

InChI_3D 1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)

AuxInfo 1/1/N:14,15,4,1,3,2,5,17,16,12,6,11,9,7,10,8,13,24,22,23,25,18,19,20,21/E:(1,2)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNOOFFClIHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d6;s3;s8d9;s5d7;s4d5;s6;;s14;s14s15;s16;s7s8;s13;d13;s17s19;s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s18;s19;/rC:;3.2597,4.6182,0;-.8675,.4975,0;3.2627,5.6234,0;1.5277,5.6285,0;.8675,.4975,0;2.3908,4.1232,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;1.5248,4.6233,0;2.3967,6.1336,0;1.7328,-.0038,0;3.5789,-4.4311,0;2.9353,-5.1965,0;2.5927,-4.255,0;2.5952,-2.505,0;2.3856,2.3732,0;1.7313,-1.0038,0;2.5995,.495,0;2.5966,-1.505,0;-1.735,2.0001,0;0,3.0104,0;.658,4.1246,0;2.3997,7.1336,0;0,-.5,0;3.6917,4.3663,0;-1.3001,.2469,0;3.6972,5.8708,0;1.0947,5.8785,0;4.0116,-4.6818,0;3.7508,-3.9616,0;2.5022,-5.4463,0;3.2564,-5.5797,0;2.1002,-4.3415,0;3.0952,-2.5057,0;2.0952,-2.5043,0;2.8179,2.1219,0;1.298,-1.2531,0;

Duplicates DB12429

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12429.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12429.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12429.sdf

Formula	C₁₇H₁₄ClF₂IN₂O₂
MW	478.67
InChIKey	GFMMXOIFOQCCGU-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	5.5017
PSA	50.36
MR	100.017
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.59013
PM7_Total_Energy_ev	-4658.69347
PM7_Electronic_Energy_ev	-32708.98419
PM7_Dipole_Debye	1.13071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-1.329
PM7_COSMO_Area_square_ang	376.1
PM7_COSMO_Volue_cubic_ang	430.47
PM7_Electron_Affinity_ev	1.329
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	7.461
PM7_Global_Hardness_ev	3.7305
PM7_Global_Softness_ev	0.2680605816914623
PM7_Chemical_Potential_ev	-5.0595
PM7_Electronigativity_ev	5.0595
PM7_Back_Donation_Energy_ev	-0.932625
PM7_Electrophilicity_ev	3.430979794933655
OPENEYE_Name	2-(2-chloro-4-iodo-anilino)-~{N}-(cyclopropylmethoxy)-3,4-difluoro-benzamide
SMILES	c1cc(c(c(c1C(=O)NOCC2CC2)Nc3ccc(cc3Cl)I)F)F
Canonical_SMILES	Ic1ccc(c(c1)Cl)Nc1c(ccc(c1F)F)C(=O)NOCC1CC1
InChI	1/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)/f/h23H
InChI_3D	1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)
AuxInfo	1/1/N:14,15,4,1,3,2,5,17,16,12,6,11,9,7,10,8,13,24,22,23,25,18,19,20,21/E:(1,2)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNOOFFClIHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d6;s3;s8d9;s5d7;s4d5;s6;;s14;s14s15;s16;s7s8;s13;d13;s17s19;s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s18;s19;/rC:;3.2597,4.6182,0;-.8675,.4975,0;3.2627,5.6234,0;1.5277,5.6285,0;.8675,.4975,0;2.3908,4.1232,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;1.5248,4.6233,0;2.3967,6.1336,0;1.7328,-.0038,0;3.5789,-4.4311,0;2.9353,-5.1965,0;2.5927,-4.255,0;2.5952,-2.505,0;2.3856,2.3732,0;1.7313,-1.0038,0;2.5995,.495,0;2.5966,-1.505,0;-1.735,2.0001,0;0,3.0104,0;.658,4.1246,0;2.3997,7.1336,0;0,-.5,0;3.6917,4.3663,0;-1.3001,.2469,0;3.6972,5.8708,0;1.0947,5.8785,0;4.0116,-4.6818,0;3.7508,-3.9616,0;2.5022,-5.4463,0;3.2564,-5.5797,0;2.1002,-4.3415,0;3.0952,-2.5057,0;2.0952,-2.5043,0;2.8179,2.1219,0;1.298,-1.2531,0;
Duplicates	DB12429
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12429.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12429.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12429.sdf