CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188711_t0 (103009)

Formula C₁₂H₆Cl₄N₂O₄

MW 384

InChIKey CUPRKSFMHRXAFA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 5.407

PSA 83.91

MR 82.9902

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.34403

PM7_Total_Energy_ev -4171.80452

PM7_Electronic_Energy_ev -28060.62545

PM7_Dipole_Debye 7.96752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev -0.97

PM7_COSMO_Area_square_ang 314.23

PM7_COSMO_Volue_cubic_ang 361.96

PM7_Electron_Affinity_ev 0.97

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 8.598

PM7_Global_Hardness_ev 4.299

PM7_Global_Softness_ev 0.23261223540358222

PM7_Chemical_Potential_ev -5.269

PM7_Electronigativity_ev 5.269

PM7_Back_Donation_Energy_ev -1.07475

PM7_Electrophilicity_ev 3.228932426145615

OPENEYE_Name 2,3-dichloro-5-[(4~{S})-6,8-dichloro-4~{H}-1,3-benzodioxin-4-yl]-4-nitro-1~{H}-pyrrole

SMILES c1c2c(c(cc1Cl)Cl)OCOC2c3c(c(c([nH]3)Cl)Cl)[N+](=O)[O-]

Canonical_SMILES Clc1cc(Cl)c2c(c1)[C@H](OCO2)c1[nH]c(c(c1[N](=O)O)Cl)Cl

InChI 1/C12H6Cl4N2O4/c13-4-1-5-10(6(14)2-4)21-3-22-11(5)8-9(18(19)20)7(15)12(16)17-8/h1-2,11,17H,3H2

InChI_3D 1S/C12H7Cl4N2O4/c13-4-1-5-10(6(14)2-4)21-3-22-11(5)8-9(18(19)20)7(15)12(16)17-8/h1-2,11,17H,3H2,(H,19,20)/t11-/m0/s1

AuxInfo 1/0/N:1,2,11,6,3,7,8,9,4,5,12,10,19,20,21,22,13,14,15,16,17,18/E:(19,20)/CRV:18.5/rA:28cCCCCCCCCCCCCNN+O-OOOClClClClHHHHHH/rB:;d1;;s3;s1d2;s2d5;s4;d4;d8;;s3s9;s9s10;s4;s14;d14;s5s11;s11s12;s6;s7;s8;s10;s1;s2;s11;s11;s12;s13;/rC:-2.7252,.3381,0;-4.2649,1.1587,0;-2.26,1.2296,0;;-2.7935,2.0821,0;-3.7303,.3069,0;-3.7944,2.0417,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.3205,3.004,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-2.3246,2.9654,0;-.787,2.1514,0;-4.2006,-.5756,0;-4.3262,2.8886,0;1.5883,-.8097,0;2.2648,1.2595,0;-2.4595,-.0854,0;-4.7646,1.141,0;-.8572,3.192,0;-1.4257,3.4928,0;-1.3282,.7654,0;.5,2.0426,0;

Duplicates ChEBI188711_t0;ChEBI188711_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188711_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188711_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188711_t0.sdf

Formula	C₁₂H₆Cl₄N₂O₄
MW	384
InChIKey	CUPRKSFMHRXAFA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	5.407
PSA	83.91
MR	82.9902
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.34403
PM7_Total_Energy_ev	-4171.80452
PM7_Electronic_Energy_ev	-28060.62545
PM7_Dipole_Debye	7.96752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	-0.97
PM7_COSMO_Area_square_ang	314.23
PM7_COSMO_Volue_cubic_ang	361.96
PM7_Electron_Affinity_ev	0.97
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	8.598
PM7_Global_Hardness_ev	4.299
PM7_Global_Softness_ev	0.23261223540358222
PM7_Chemical_Potential_ev	-5.269
PM7_Electronigativity_ev	5.269
PM7_Back_Donation_Energy_ev	-1.07475
PM7_Electrophilicity_ev	3.228932426145615
OPENEYE_Name	2,3-dichloro-5-[(4~{S})-6,8-dichloro-4~{H}-1,3-benzodioxin-4-yl]-4-nitro-1~{H}-pyrrole
SMILES	c1c2c(c(cc1Cl)Cl)OCOC2c3c(c(c([nH]3)Cl)Cl)[N+](=O)[O-]
Canonical_SMILES	Clc1cc(Cl)c2c(c1)[C@H](OCO2)c1[nH]c(c(c1[N](=O)O)Cl)Cl
InChI	1/C12H6Cl4N2O4/c13-4-1-5-10(6(14)2-4)21-3-22-11(5)8-9(18(19)20)7(15)12(16)17-8/h1-2,11,17H,3H2
InChI_3D	1S/C12H7Cl4N2O4/c13-4-1-5-10(6(14)2-4)21-3-22-11(5)8-9(18(19)20)7(15)12(16)17-8/h1-2,11,17H,3H2,(H,19,20)/t11-/m0/s1
AuxInfo	1/0/N:1,2,11,6,3,7,8,9,4,5,12,10,19,20,21,22,13,14,15,16,17,18/E:(19,20)/CRV:18.5/rA:28cCCCCCCCCCCCCNN+O-OOOClClClClHHHHHH/rB:;d1;;s3;s1d2;s2d5;s4;d4;d8;;s3s9;s9s10;s4;s14;d14;s5s11;s11s12;s6;s7;s8;s10;s1;s2;s11;s11;s12;s13;/rC:-2.7252,.3381,0;-4.2649,1.1587,0;-2.26,1.2296,0;;-2.7935,2.0821,0;-3.7303,.3069,0;-3.7944,2.0417,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.3205,3.004,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-2.3246,2.9654,0;-.787,2.1514,0;-4.2006,-.5756,0;-4.3262,2.8886,0;1.5883,-.8097,0;2.2648,1.2595,0;-2.4595,-.0854,0;-4.7646,1.141,0;-.8572,3.192,0;-1.4257,3.4928,0;-1.3282,.7654,0;.5,2.0426,0;
Duplicates	ChEBI188711_t0;ChEBI188711_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188711_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188711_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188711_t0.sdf