CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18555 (7045)

Formula C₈H₅Cl₂N₂O₃

MW 248.05

InChIKey XWCIJFKZPJAVKD-ZVXJHQQANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.2568

PSA 78.43

MR 56.1262

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.13397

PM7_Total_Energy_ev -2844.66493

PM7_Electronic_Energy_ev -14489.5815

PM7_Dipole_Debye 19.52518

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.498

PM7_LUMO_Energy_ev 1.556

PM7_COSMO_Area_square_ang 238.85

PM7_COSMO_Volue_cubic_ang 243.24

PM7_Electron_Affinity_ev -1.556

PM7_Ionization_Energy_ev 5.498

PM7_Energy_Gap_ev 7.054

PM7_Global_Hardness_ev 3.527

PM7_Global_Softness_ev 0.28352707683583783

PM7_Chemical_Potential_ev -1.971

PM7_Electronigativity_ev 1.971

PM7_Back_Donation_Energy_ev -0.88175

PM7_Electrophilicity_ev 0.5507288063510065

OPENEYE_Name ~{N}-[(3,5-dichlorophenyl)carbamoyl]carbamate

SMILES c1c(cc(cc1Cl)Cl)NC(=O)NC(=O)[O-]

Canonical_SMILES O=C(Nc1cc(Cl)cc(c1)Cl)NC(=O)O

InChI 1/C8H6Cl2N2O3/c9-4-1-5(10)3-6(2-4)11-7(13)12-8(14)15/h1-3H,(H,14,15)(H2,11,12,13)/p-1/fC8H5Cl2N2O3/h11-12H/q-1

InChI_3D 1S/C8H6Cl2N2O3/c9-4-1-5(10)3-6(2-4)11-7(13)12-8(14)15/h1-3H,(H,14,15)(H2,11,12,13)

AuxInfo 1/1/N:3,1,2,5,6,4,7,8,14,15,9,10,12,11,13/E:(2,3)(4,5)(9,10)(14,15)/F:m/E:m/rA:20nCCCCCCCCNNO-OOClClHHHHH/rB:;;d1s2;s1d3;d2s3;;;s4s7;s7s8;s8;d7;d8;s5;s6;s1;s2;s3;s9;s10;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5995,.495,0;-4.3316,.4925,0;-1.7328,-.0038,0;-3.4648,-.0063,0;-5.1969,-.0088,0;-2.601,1.495,0;-4.333,1.4925,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,-.5038,0;-3.4641,-.5063,0;

Duplicates ChEBI18555

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18555.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18555.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18555.sdf

Formula	C₈H₅Cl₂N₂O₃
MW	248.05
InChIKey	XWCIJFKZPJAVKD-ZVXJHQQANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.2568
PSA	78.43
MR	56.1262
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.13397
PM7_Total_Energy_ev	-2844.66493
PM7_Electronic_Energy_ev	-14489.5815
PM7_Dipole_Debye	19.52518
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.498
PM7_LUMO_Energy_ev	1.556
PM7_COSMO_Area_square_ang	238.85
PM7_COSMO_Volue_cubic_ang	243.24
PM7_Electron_Affinity_ev	-1.556
PM7_Ionization_Energy_ev	5.498
PM7_Energy_Gap_ev	7.054
PM7_Global_Hardness_ev	3.527
PM7_Global_Softness_ev	0.28352707683583783
PM7_Chemical_Potential_ev	-1.971
PM7_Electronigativity_ev	1.971
PM7_Back_Donation_Energy_ev	-0.88175
PM7_Electrophilicity_ev	0.5507288063510065
OPENEYE_Name	~{N}-[(3,5-dichlorophenyl)carbamoyl]carbamate
SMILES	c1c(cc(cc1Cl)Cl)NC(=O)NC(=O)[O-]
Canonical_SMILES	O=C(Nc1cc(Cl)cc(c1)Cl)NC(=O)O
InChI	1/C8H6Cl2N2O3/c9-4-1-5(10)3-6(2-4)11-7(13)12-8(14)15/h1-3H,(H,14,15)(H2,11,12,13)/p-1/fC8H5Cl2N2O3/h11-12H/q-1
InChI_3D	1S/C8H6Cl2N2O3/c9-4-1-5(10)3-6(2-4)11-7(13)12-8(14)15/h1-3H,(H,14,15)(H2,11,12,13)
AuxInfo	1/1/N:3,1,2,5,6,4,7,8,14,15,9,10,12,11,13/E:(2,3)(4,5)(9,10)(14,15)/F:m/E:m/rA:20nCCCCCCCCNNO-OOClClHHHHH/rB:;;d1s2;s1d3;d2s3;;;s4s7;s7s8;s8;d7;d8;s5;s6;s1;s2;s3;s9;s10;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5995,.495,0;-4.3316,.4925,0;-1.7328,-.0038,0;-3.4648,-.0063,0;-5.1969,-.0088,0;-2.601,1.495,0;-4.333,1.4925,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,-.5038,0;-3.4641,-.5063,0;
Duplicates	ChEBI18555
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18555.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18555.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18555.sdf