CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101264 (1343)

Formula C₂₁H₁₃Cl₂I₂NO₃

MW 652.05

InChIKey DJQDZIVQNQACIX-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 1

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 7.83

logP 6.7729

PSA 66.4

MR 132.974

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.08022

PM7_Total_Energy_ev -4806.9014

PM7_Electronic_Energy_ev -36415.575

PM7_Dipole_Debye 7.57604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -1.519

PM7_COSMO_Area_square_ang 444.2

PM7_COSMO_Volue_cubic_ang 516.12

PM7_Electron_Affinity_ev 1.519

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -5.3345

PM7_Electronigativity_ev 5.3345

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 3.729116793342943

OPENEYE_Name ~{N}-[5-chloro-4-(4-chlorobenzoyl)-2-methyl-phenyl]-2-hydroxy-3,5-diiodo-benzamide

SMILES c1cc(ccc1C(=O)c2cc(c(cc2Cl)NC(=O)c3cc(cc(c3O)I)I)C)Cl

Canonical_SMILES Clc1ccc(cc1)C(=O)c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I

InChI 1/C21H13Cl2I2NO3/c1-10-6-14(19(27)11-2-4-12(22)5-3-11)16(23)9-18(10)26-21(29)15-7-13(24)8-17(25)20(15)28/h2-9,28H,1H3,(H,26,29)/f/h26H

InChI_3D 1S/C21H13Cl2I2NO3/c1-10-6-14(19(27)11-2-4-12(22)5-3-11)16(23)9-18(10)26-21(29)15-7-13(24)8-17(25)20(15)28/h2-9,28H,1H3,(H,26,29)

AuxInfo 1/1/N:21,1,2,3,4,5,6,8,7,12,9,15,17,10,11,16,18,13,19,14,20,26,27,28,29,22,23,25,24/E:(2,3)(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNOOOClClIIHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5;d6;s5;s7d12;s11;s3d4;d7s10;s6d8;s8d14;s9s10;s11;s12;s13s20;d19;d20;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,-1.7448,0;-5.2124,-4.7346,0;-1.738,-3.75,0;-6.0887,-6.2322,0;;-.866,-2.25,0;-4.3478,-5.2372,0;-2.6011,-2.2448,0;-2.607,-3.2448,0;-4.3537,-6.2424,0;0,2.0104,0;-.8631,-3.2551,0;-6.0828,-5.227,0;-5.2242,-6.745,0;0,-1.75,0;-3.4796,-4.741,0;-3.4657,-1.7423,0;-3.4752,-3.741,0;.866,-2.25,0;-2.6158,-5.2448,0;-3.4891,-6.7449,0;0,3.0104,0;.0015,-3.7577,0;-6.9452,-4.7207,0;-5.23,-7.745,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,-1.2448,0;-5.2095,-4.2346,0;-1.7409,-4.25,0;-6.5239,-6.4784,0;-3.717,-2.1745,0;-3.2144,-1.31,0;-3.898,-1.491,0;-3.9071,-3.4891,0;-3.0554,-6.4961,0;

Duplicates CHEMBL101264

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101264.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101264.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101264.sdf

Formula	C₂₁H₁₃Cl₂I₂NO₃
MW	652.05
InChIKey	DJQDZIVQNQACIX-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	1
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	7.83
logP	6.7729
PSA	66.4
MR	132.974
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.08022
PM7_Total_Energy_ev	-4806.9014
PM7_Electronic_Energy_ev	-36415.575
PM7_Dipole_Debye	7.57604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-1.519
PM7_COSMO_Area_square_ang	444.2
PM7_COSMO_Volue_cubic_ang	516.12
PM7_Electron_Affinity_ev	1.519
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-5.3345
PM7_Electronigativity_ev	5.3345
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	3.729116793342943
OPENEYE_Name	~{N}-[5-chloro-4-(4-chlorobenzoyl)-2-methyl-phenyl]-2-hydroxy-3,5-diiodo-benzamide
SMILES	c1cc(ccc1C(=O)c2cc(c(cc2Cl)NC(=O)c3cc(cc(c3O)I)I)C)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I
InChI	1/C21H13Cl2I2NO3/c1-10-6-14(19(27)11-2-4-12(22)5-3-11)16(23)9-18(10)26-21(29)15-7-13(24)8-17(25)20(15)28/h2-9,28H,1H3,(H,26,29)/f/h26H
InChI_3D	1S/C21H13Cl2I2NO3/c1-10-6-14(19(27)11-2-4-12(22)5-3-11)16(23)9-18(10)26-21(29)15-7-13(24)8-17(25)20(15)28/h2-9,28H,1H3,(H,26,29)
AuxInfo	1/1/N:21,1,2,3,4,5,6,8,7,12,9,15,17,10,11,16,18,13,19,14,20,26,27,28,29,22,23,25,24/E:(2,3)(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNOOOClClIIHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5;d6;s5;s7d12;s11;s3d4;d7s10;s6d8;s8d14;s9s10;s11;s12;s13s20;d19;d20;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,-1.7448,0;-5.2124,-4.7346,0;-1.738,-3.75,0;-6.0887,-6.2322,0;;-.866,-2.25,0;-4.3478,-5.2372,0;-2.6011,-2.2448,0;-2.607,-3.2448,0;-4.3537,-6.2424,0;0,2.0104,0;-.8631,-3.2551,0;-6.0828,-5.227,0;-5.2242,-6.745,0;0,-1.75,0;-3.4796,-4.741,0;-3.4657,-1.7423,0;-3.4752,-3.741,0;.866,-2.25,0;-2.6158,-5.2448,0;-3.4891,-6.7449,0;0,3.0104,0;.0015,-3.7577,0;-6.9452,-4.7207,0;-5.23,-7.745,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,-1.2448,0;-5.2095,-4.2346,0;-1.7409,-4.25,0;-6.5239,-6.4784,0;-3.717,-2.1745,0;-3.2144,-1.31,0;-3.898,-1.491,0;-3.9071,-3.4891,0;-3.0554,-6.4961,0;
Duplicates	CHEMBL101264
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101264.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101264.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101264.sdf