CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12780 (10562)

Formula C₁₆H₁₃Cl₂NO₄

MW 354.19

InChIKey SBJGFIXQRZOVTO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.6467

PSA 59.75

MR 89.5085

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.5398

PM7_Total_Energy_ev -4040.52489

PM7_Electronic_Energy_ev -27481.83526

PM7_Dipole_Debye 5.48443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 340.83

PM7_COSMO_Volue_cubic_ang 375.68

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 8.053

PM7_Global_Hardness_ev 4.0265

PM7_Global_Softness_ev 0.2483546504408295

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -1.006625

PM7_Electrophilicity_ev 2.8473528188252826

OPENEYE_Name [1-(2,2-dichloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl] furan-2-carboxylate

SMILES c1cc(oc1)C(=O)Oc2ccc3c(c2)CCCN3C(=O)C(Cl)Cl

Canonical_SMILES O=C(N1CCCc2c1ccc(c2)OC(=O)c1ccco1)C(Cl)Cl

InChI 1/C16H13Cl2NO4/c17-14(18)15(20)19-7-1-3-10-9-11(5-6-12(10)19)23-16(21)13-4-2-8-22-13/h2,4-6,8-9,14H,1,3,7H2

InChI_3D 1S/C16H13Cl2NO4/c17-14(18)15(20)19-7-1-3-10-9-11(5-6-12(10)19)23-16(21)13-4-2-8-22-13/h2,4-6,8-9,14H,1,3,7H2

AuxInfo 1/0/N:14,1,13,4,3,2,15,6,5,7,9,8,10,16,12,11,22,23,17,19,18,20,21/E:(17,18)/rA:36nCCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;s10;;s7;s13;s14;s12;s8s12s15;d11;d12;s6s10;s9s11;s16;s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;/rC:-2.8124,-3.2097,0;.8707,1.5185,0;0,1.0089,0;-1.8334,-2.9987,0;.8707,-.4993,0;-3.3125,-2.3439,0;1.7371,0,0;1.7414,1.0089,0;;-1.7291,-2.0025,0;-.8638,-1.5013,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;3.4829,3.01,0;2.6125,1.5125,0;.0029,-2,0;1.7508,3.015,0;-2.6479,-1.5962,0;-.8653,-.5013,0;2.9854,3.8774,0;4.3504,3.5074,0;-3.015,-3.6668,0;.8707,2.0185,0;-.4338,1.2576,0;-1.4612,-3.3326,0;.8712,-.9993,0;-3.81,-2.2932,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;3.7316,2.5762,0;

Duplicates DB12780

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12780.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12780.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12780.sdf

Formula	C₁₆H₁₃Cl₂NO₄
MW	354.19
InChIKey	SBJGFIXQRZOVTO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.6467
PSA	59.75
MR	89.5085
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.5398
PM7_Total_Energy_ev	-4040.52489
PM7_Electronic_Energy_ev	-27481.83526
PM7_Dipole_Debye	5.48443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	340.83
PM7_COSMO_Volue_cubic_ang	375.68
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	8.053
PM7_Global_Hardness_ev	4.0265
PM7_Global_Softness_ev	0.2483546504408295
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-1.006625
PM7_Electrophilicity_ev	2.8473528188252826
OPENEYE_Name	[1-(2,2-dichloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl] furan-2-carboxylate
SMILES	c1cc(oc1)C(=O)Oc2ccc3c(c2)CCCN3C(=O)C(Cl)Cl
Canonical_SMILES	O=C(N1CCCc2c1ccc(c2)OC(=O)c1ccco1)C(Cl)Cl
InChI	1/C16H13Cl2NO4/c17-14(18)15(20)19-7-1-3-10-9-11(5-6-12(10)19)23-16(21)13-4-2-8-22-13/h2,4-6,8-9,14H,1,3,7H2
InChI_3D	1S/C16H13Cl2NO4/c17-14(18)15(20)19-7-1-3-10-9-11(5-6-12(10)19)23-16(21)13-4-2-8-22-13/h2,4-6,8-9,14H,1,3,7H2
AuxInfo	1/0/N:14,1,13,4,3,2,15,6,5,7,9,8,10,16,12,11,22,23,17,19,18,20,21/E:(17,18)/rA:36nCCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;s10;;s7;s13;s14;s12;s8s12s15;d11;d12;s6s10;s9s11;s16;s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;/rC:-2.8124,-3.2097,0;.8707,1.5185,0;0,1.0089,0;-1.8334,-2.9987,0;.8707,-.4993,0;-3.3125,-2.3439,0;1.7371,0,0;1.7414,1.0089,0;;-1.7291,-2.0025,0;-.8638,-1.5013,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;3.4829,3.01,0;2.6125,1.5125,0;.0029,-2,0;1.7508,3.015,0;-2.6479,-1.5962,0;-.8653,-.5013,0;2.9854,3.8774,0;4.3504,3.5074,0;-3.015,-3.6668,0;.8707,2.0185,0;-.4338,1.2576,0;-1.4612,-3.3326,0;.8712,-.9993,0;-3.81,-2.2932,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;3.7316,2.5762,0;
Duplicates	DB12780
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12780.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12780.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12780.sdf