CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33421 (10561)

Formula C₁₁H₉Cl₂NO₂

MW 258.1

InChIKey MCOQHIWZJUDQIC-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.2037

PSA 38.33

MR 64.6177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.87056

PM7_Total_Energy_ev -2781.97816

PM7_Electronic_Energy_ev -14943.39213

PM7_Dipole_Debye 2.77817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.399

PM7_LUMO_Energy_ev -0.471

PM7_COSMO_Area_square_ang 279.11

PM7_COSMO_Volue_cubic_ang 279.18

PM7_Electron_Affinity_ev 0.471

PM7_Ionization_Energy_ev 9.399

PM7_Energy_Gap_ev 8.928

PM7_Global_Hardness_ev 4.464

PM7_Global_Softness_ev 0.22401433691756273

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -1.116

PM7_Electrophilicity_ev 2.7278477822580647

OPENEYE_Name 4-chlorobut-2-ynyl ~{N}-(3-chlorophenyl)carbamate

SMILES C(#CCCl)COC(=O)Nc1cccc(c1)Cl

Canonical_SMILES ClCC#CCOC(=O)Nc1cccc(c1)Cl

InChI 1/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)/f/h14H

InChI_3D 1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)

AuxInfo 1/1/N:2,1,3,5,4,11,10,6,8,7,9,16,15,12,13,14/F:m/rA:25nCCCCCCCCCCCNOOClClHHHHHHHHH/rB:t1;;d3;s3;;s4d6;d5s6;;s1;s2;s7s9;d9;s9s10;s8;s11;s3;s4;s5;s6;s10;s10;s11;s11;s12;/rC:2.5937,-3.505,0;2.5923,-4.505,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;2.5952,-2.505,0;2.5908,-5.505,0;1.7328,-.0038,0;.8646,-1.5025,0;2.5966,-1.505,0;0,3.0104,0;2.5894,-6.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.0908,-5.5043,0;3.0908,-5.5057,0;2.1662,.2456,0;

Duplicates ChEBI33421

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33421.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33421.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33421.sdf

Formula	C₁₁H₉Cl₂NO₂
MW	258.1
InChIKey	MCOQHIWZJUDQIC-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.2037
PSA	38.33
MR	64.6177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.87056
PM7_Total_Energy_ev	-2781.97816
PM7_Electronic_Energy_ev	-14943.39213
PM7_Dipole_Debye	2.77817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.399
PM7_LUMO_Energy_ev	-0.471
PM7_COSMO_Area_square_ang	279.11
PM7_COSMO_Volue_cubic_ang	279.18
PM7_Electron_Affinity_ev	0.471
PM7_Ionization_Energy_ev	9.399
PM7_Energy_Gap_ev	8.928
PM7_Global_Hardness_ev	4.464
PM7_Global_Softness_ev	0.22401433691756273
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-1.116
PM7_Electrophilicity_ev	2.7278477822580647
OPENEYE_Name	4-chlorobut-2-ynyl ~{N}-(3-chlorophenyl)carbamate
SMILES	C(#CCCl)COC(=O)Nc1cccc(c1)Cl
Canonical_SMILES	ClCC#CCOC(=O)Nc1cccc(c1)Cl
InChI	1/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)/f/h14H
InChI_3D	1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)
AuxInfo	1/1/N:2,1,3,5,4,11,10,6,8,7,9,16,15,12,13,14/F:m/rA:25nCCCCCCCCCCCNOOClClHHHHHHHHH/rB:t1;;d3;s3;;s4d6;d5s6;;s1;s2;s7s9;d9;s9s10;s8;s11;s3;s4;s5;s6;s10;s10;s11;s11;s12;/rC:2.5937,-3.505,0;2.5923,-4.505,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;2.5952,-2.505,0;2.5908,-5.505,0;1.7328,-.0038,0;.8646,-1.5025,0;2.5966,-1.505,0;0,3.0104,0;2.5894,-6.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.0908,-5.5043,0;3.0908,-5.5057,0;2.1662,.2456,0;
Duplicates	ChEBI33421
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33421.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33421.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33421.sdf