CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06857_s0_p7 (6174)

Formula C₁₅H₁₄ClIN₃O₂

MW 430.65

InChIKey QKGFTDAISIBIBV-RNZSOXEANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 4.5822

PSA 101.37

MR 97.599

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.09665

PM7_Total_Energy_ev -3664.77714

PM7_Electronic_Energy_ev -24995.93701

PM7_Dipole_Debye 29.63509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.292

PM7_LUMO_Energy_ev -4.856

PM7_COSMO_Area_square_ang 347.54

PM7_COSMO_Volue_cubic_ang 381.13

PM7_Electron_Affinity_ev 4.856

PM7_Ionization_Energy_ev 10.292

PM7_Energy_Gap_ev 5.436

PM7_Global_Hardness_ev 2.718

PM7_Global_Softness_ev 0.36791758646063283

PM7_Chemical_Potential_ev -7.574

PM7_Electronigativity_ev 7.574

PM7_Back_Donation_Energy_ev -0.6795

PM7_Electrophilicity_ev 10.552883738042679

OPENEYE_Name [amino-[2-chloro-4-[(2-hydroxy-3-iodo-5-methyl-benzoyl)amino]phenyl]methylene]ammonium

SMILES c1cc(cc(c1C(=[NH2+])N)Cl)NC(=O)c2cc(cc(c2O)I)C

Canonical_SMILES Cc1cc(I)c(c(c1)C(=O)Nc1ccc(c(c1)Cl)C(=[NH2])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)/p+1/fC15H14ClIN3O2/h20H,18-19H2/q+1

InChI_3D 1S/C15H14ClIN3O2/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,18-19H2,1H3,(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/E:m/rA:36nCCCCCCCCCCCCCCCN+NNOOClIHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3d4;s2d5;s7;s5d6;s4d10;s6;s7;s8;d13;s13;s9s14;d14;s10;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s17;s17;s18;s20;s16;/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;-2.5981,.9976,0;

Duplicates DB06857_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06857_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06857_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06857_s0_p7.sdf

Formula	C₁₅H₁₄ClIN₃O₂
MW	430.65
InChIKey	QKGFTDAISIBIBV-RNZSOXEANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	4.5822
PSA	101.37
MR	97.599
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.09665
PM7_Total_Energy_ev	-3664.77714
PM7_Electronic_Energy_ev	-24995.93701
PM7_Dipole_Debye	29.63509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.292
PM7_LUMO_Energy_ev	-4.856
PM7_COSMO_Area_square_ang	347.54
PM7_COSMO_Volue_cubic_ang	381.13
PM7_Electron_Affinity_ev	4.856
PM7_Ionization_Energy_ev	10.292
PM7_Energy_Gap_ev	5.436
PM7_Global_Hardness_ev	2.718
PM7_Global_Softness_ev	0.36791758646063283
PM7_Chemical_Potential_ev	-7.574
PM7_Electronigativity_ev	7.574
PM7_Back_Donation_Energy_ev	-0.6795
PM7_Electrophilicity_ev	10.552883738042679
OPENEYE_Name	[amino-[2-chloro-4-[(2-hydroxy-3-iodo-5-methyl-benzoyl)amino]phenyl]methylene]ammonium
SMILES	c1cc(cc(c1C(=[NH2+])N)Cl)NC(=O)c2cc(cc(c2O)I)C
Canonical_SMILES	Cc1cc(I)c(c(c1)C(=O)Nc1ccc(c(c1)Cl)C(=[NH2])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)/p+1/fC15H14ClIN3O2/h20H,18-19H2/q+1
InChI_3D	1S/C15H14ClIN3O2/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,18-19H2,1H3,(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/E:m/rA:36nCCCCCCCCCCCCCCCN+NNOOClIHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3d4;s2d5;s7;s5d6;s4d10;s6;s7;s8;d13;s13;s9s14;d14;s10;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s17;s17;s18;s20;s16;/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;-2.5981,.9976,0;
Duplicates	DB06857_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06857_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06857_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06857_s0_p7.sdf