CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06857_s0_p0 (6173)

Formula C₁₅H₁₃ClIN₃O₂

MW 429.64

InChIKey QKGFTDAISIBIBV-QKCFWBJXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 4.368

PSA 99.2

MR 96.6363

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.83909

PM7_Total_Energy_ev -3657.04592

PM7_Electronic_Energy_ev -24654.34526

PM7_Dipole_Debye 5.45826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -1.321

PM7_COSMO_Area_square_ang 345.57

PM7_COSMO_Volue_cubic_ang 378.69

PM7_Electron_Affinity_ev 1.321

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 7.478

PM7_Global_Hardness_ev 3.739

PM7_Global_Softness_ev 0.2674511901577962

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -0.93475

PM7_Electrophilicity_ev 3.4238566461620756

OPENEYE_Name ~{N}-(4-carbamimidoyl-3-chloro-phenyl)-2-hydroxy-3-iodo-5-methyl-benzamide

SMILES c1cc(cc(c1C(=N)N)Cl)NC(=O)c2cc(cc(c2O)I)C

Canonical_SMILES Cc1cc(I)c(c(c1)C(=O)Nc1ccc(c(c1)Cl)C(=N)N)O

InChI 1/C15H13ClIN3O2/c1-7-4-10(13(21)12(17)5-7)15(22)20-8-2-3-9(14(18)19)11(16)6-8/h2-6,21H,1H3,(H3,18,19)(H,20,22)/f/h18,20H,19H2

InChI_3D 1S/C15H13ClIN3O2/c1-7-4-10(13(21)12(17)5-7)15(22)20-8-2-3-9(14(18)19)11(16)6-8/h2-6,21H,1H3,(H3,18,19)(H,20,22)

AuxInfo 1/1/N:15,2,1,3,4,5,8,9,6,7,11,12,10,13,14,21,22,16,17,18,20,19/E:(18,19)/F:m/rA:35nCCCCCCCCCCCCCCCNNNOOClIHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3d4;s2d5;s7;s5d6;s4d10;s6;s7;s8;w13;s13;s9s14;d14;s10;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s17;s17;s18;s20;/rC:-.8675,.4975,0;;2.5966,-2.505,0;4.3318,-2.51,0;.8675,1.5027,0;-.8675,1.5027,0;2.5966,-1.505,0;3.4598,-3.0101,0;.8675,.4975,0;3.4686,-1.0049,0;0,2.0104,0;4.3406,-1.5049,0;-1.735,2.0001,0;1.7313,-1.0038,0;3.4554,-4.0101,0;-2.5995,1.4976,0;-1.7379,3.0001,0;1.7328,-.0038,0;.8646,-1.5025,0;3.4686,-.0049,0;0,3.0104,0;5.2081,-1.0074,0;-1.3001,.2469,0;0,-.5,0;2.1629,-2.7538,0;4.7633,-2.7625,0;1.3012,1.7514,0;3.9554,-4.0122,0;2.9554,-4.0079,0;3.4533,-4.5101,0;-3.0333,1.7463,0;-1.3057,3.2514,0;-2.1717,3.2489,0;2.1662,.2456,0;3.9016,.2451,0;

Duplicates DB06857_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06857_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06857_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06857_s0_p0.sdf

Formula	C₁₅H₁₃ClIN₃O₂
MW	429.64
InChIKey	QKGFTDAISIBIBV-QKCFWBJXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	4.368
PSA	99.2
MR	96.6363
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.83909
PM7_Total_Energy_ev	-3657.04592
PM7_Electronic_Energy_ev	-24654.34526
PM7_Dipole_Debye	5.45826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-1.321
PM7_COSMO_Area_square_ang	345.57
PM7_COSMO_Volue_cubic_ang	378.69
PM7_Electron_Affinity_ev	1.321
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	7.478
PM7_Global_Hardness_ev	3.739
PM7_Global_Softness_ev	0.2674511901577962
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-0.93475
PM7_Electrophilicity_ev	3.4238566461620756
OPENEYE_Name	~{N}-(4-carbamimidoyl-3-chloro-phenyl)-2-hydroxy-3-iodo-5-methyl-benzamide
SMILES	c1cc(cc(c1C(=N)N)Cl)NC(=O)c2cc(cc(c2O)I)C
Canonical_SMILES	Cc1cc(I)c(c(c1)C(=O)Nc1ccc(c(c1)Cl)C(=N)N)O
InChI	1/C15H13ClIN3O2/c1-7-4-10(13(21)12(17)5-7)15(22)20-8-2-3-9(14(18)19)11(16)6-8/h2-6,21H,1H3,(H3,18,19)(H,20,22)/f/h18,20H,19H2
InChI_3D	1S/C15H13ClIN3O2/c1-7-4-10(13(21)12(17)5-7)15(22)20-8-2-3-9(14(18)19)11(16)6-8/h2-6,21H,1H3,(H3,18,19)(H,20,22)
AuxInfo	1/1/N:15,2,1,3,4,5,8,9,6,7,11,12,10,13,14,21,22,16,17,18,20,19/E:(18,19)/F:m/rA:35nCCCCCCCCCCCCCCCNNNOOClIHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3d4;s2d5;s7;s5d6;s4d10;s6;s7;s8;w13;s13;s9s14;d14;s10;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s17;s17;s18;s20;/rC:-.8675,.4975,0;;2.5966,-2.505,0;4.3318,-2.51,0;.8675,1.5027,0;-.8675,1.5027,0;2.5966,-1.505,0;3.4598,-3.0101,0;.8675,.4975,0;3.4686,-1.0049,0;0,2.0104,0;4.3406,-1.5049,0;-1.735,2.0001,0;1.7313,-1.0038,0;3.4554,-4.0101,0;-2.5995,1.4976,0;-1.7379,3.0001,0;1.7328,-.0038,0;.8646,-1.5025,0;3.4686,-.0049,0;0,3.0104,0;5.2081,-1.0074,0;-1.3001,.2469,0;0,-.5,0;2.1629,-2.7538,0;4.7633,-2.7625,0;1.3012,1.7514,0;3.9554,-4.0122,0;2.9554,-4.0079,0;3.4533,-4.5101,0;-3.0333,1.7463,0;-1.3057,3.2514,0;-2.1717,3.2489,0;2.1662,.2456,0;3.9016,.2451,0;
Duplicates	DB06857_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06857_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06857_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06857_s0_p0.sdf