CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104560 (4738)

Formula C₁₀H₁₂ClNO₂

MW 213.66

InChIKey CWJSHJJYOPWUGX-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 1

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 3.05

logP 3.3699

PSA 38.33

MR 56.8527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.64541

PM7_Total_Energy_ev -2434.6567

PM7_Electronic_Energy_ev -13522.45984

PM7_Dipole_Debye 2.66455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.284

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 243.1

PM7_COSMO_Volue_cubic_ang 247.47

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 9.284

PM7_Energy_Gap_ev 8.912

PM7_Global_Hardness_ev 4.456

PM7_Global_Softness_ev 0.2244165170556553

PM7_Chemical_Potential_ev -4.828

PM7_Electronigativity_ev 4.828

PM7_Back_Donation_Energy_ev -1.114

PM7_Electrophilicity_ev 2.615527827648115

OPENEYE_Name isopropyl ~{N}-(3-chlorophenyl)carbamate

SMILES c1cc(cc(c1)Cl)NC(=O)OC(C)C

Canonical_SMILES CC(OC(=O)Nc1cccc(c1)Cl)C

InChI 1/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)

AuxInfo 1/1/N:8,9,1,3,2,4,10,6,5,7,14,11,12,13/E:(1,2)/F:m/E:m/rA:26nCCCCCCCCCCNOOClHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8s9;s5s7;d7;s7s10;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;.8617,-3.5025,0;-.1368,-2.501,0;.8631,-2.5025,0;1.7328,-.0038,0;2.5966,-1.505,0;.8646,-1.5025,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;.3617,-3.5018,0;1.3617,-3.5032,0;.861,-4.0025,0;-.1361,-2.001,0;-.1376,-3.001,0;-.6368,-2.5003,0;1.3631,-2.5032,0;2.1662,.2456,0;

Duplicates CHEMBL104560

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104560.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104560.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104560.sdf

Formula	C₁₀H₁₂ClNO₂
MW	213.66
InChIKey	CWJSHJJYOPWUGX-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	1
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	3.05
logP	3.3699
PSA	38.33
MR	56.8527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.64541
PM7_Total_Energy_ev	-2434.6567
PM7_Electronic_Energy_ev	-13522.45984
PM7_Dipole_Debye	2.66455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.284
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	243.1
PM7_COSMO_Volue_cubic_ang	247.47
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	9.284
PM7_Energy_Gap_ev	8.912
PM7_Global_Hardness_ev	4.456
PM7_Global_Softness_ev	0.2244165170556553
PM7_Chemical_Potential_ev	-4.828
PM7_Electronigativity_ev	4.828
PM7_Back_Donation_Energy_ev	-1.114
PM7_Electrophilicity_ev	2.615527827648115
OPENEYE_Name	isopropyl ~{N}-(3-chlorophenyl)carbamate
SMILES	c1cc(cc(c1)Cl)NC(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)Nc1cccc(c1)Cl)C
InChI	1/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)
AuxInfo	1/1/N:8,9,1,3,2,4,10,6,5,7,14,11,12,13/E:(1,2)/F:m/E:m/rA:26nCCCCCCCCCCNOOClHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8s9;s5s7;d7;s7s10;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;.8617,-3.5025,0;-.1368,-2.501,0;.8631,-2.5025,0;1.7328,-.0038,0;2.5966,-1.505,0;.8646,-1.5025,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;.3617,-3.5018,0;1.3617,-3.5032,0;.861,-4.0025,0;-.1361,-2.001,0;-.1376,-3.001,0;-.6368,-2.5003,0;1.3631,-2.5032,0;2.1662,.2456,0;
Duplicates	CHEMBL104560
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104560.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104560.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104560.sdf