CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191081 (104942)

Formula C₁₇H₁₅Cl₂NO₂

MW 336.22

InChIKey CKERQCMQSBFFKX-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 4.81

logP 5.298

PSA 38.33

MR 87.6637

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.36664

PM7_Total_Energy_ev -3601.27698

PM7_Electronic_Energy_ev -25003.95294

PM7_Dipole_Debye 3.90023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.504

PM7_LUMO_Energy_ev -0.801

PM7_COSMO_Area_square_ang 339.51

PM7_COSMO_Volue_cubic_ang 373.38

PM7_Electron_Affinity_ev 0.801

PM7_Ionization_Energy_ev 9.504

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -5.1525

PM7_Electronigativity_ev 5.1525

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 3.0504718200620475

OPENEYE_Name [(1~{S})-indan-1-yl] ~{N}-[(3,4-dichlorophenyl)methyl]carbamate

SMILES c1ccc2c(c1)CCC2OC(=O)NCc3ccc(c(c3)Cl)Cl

Canonical_SMILES O=C(O[C@H]1CCc2c1cccc2)NCc1ccc(c(c1)Cl)Cl

InChI 1/C17H15Cl2NO2/c18-14-7-5-11(9-15(14)19)10-20-17(21)22-16-8-6-12-3-1-2-4-13(12)16/h1-5,7,9,16H,6,8,10H2,(H,20,21)/f/h20H

InChI_3D 1S/C17H15Cl2NO2/c18-14-7-5-11(9-15(14)19)10-20-17(21)22-16-8-6-12-3-1-2-4-13(12)16/h1-5,7,9,16H,6,8,10H2,(H,20,21)/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,14,6,15,7,17,10,8,9,11,12,16,13,21,22,18,19,20/F:m/rA:37cCCCCCCCCCCCCCCCCCNOOClClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;;s8;s14;s9s15;s10;s13s17;d13;s13s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s17;s18;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.2099,-6.1947,0;4.2055,-7.1947,0;5.945,-6.1974,0;1.736,0,0;1.736,-1.0071,0;5.0752,-5.6935,0;5.0753,-7.6986,0;5.9494,-7.2025,0;4.2093,-3.1935,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;5.0752,-4.6935,0;5.0753,-3.6935,0;3.3432,-3.6934,0;4.2093,-2.1935,0;5.0708,-8.6986,0;6.8147,-7.7038,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.7772,-5.9441,0;3.7717,-7.4435,0;6.3776,-5.9467,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;2.4904,-1.7752,0;5.5752,-4.6935,0;4.5752,-4.6935,0;5.5083,-3.4435,0;

Duplicates ChEBI191081

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191081.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191081.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191081.sdf

Formula	C₁₇H₁₅Cl₂NO₂
MW	336.22
InChIKey	CKERQCMQSBFFKX-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	4.81
logP	5.298
PSA	38.33
MR	87.6637
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.36664
PM7_Total_Energy_ev	-3601.27698
PM7_Electronic_Energy_ev	-25003.95294
PM7_Dipole_Debye	3.90023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.504
PM7_LUMO_Energy_ev	-0.801
PM7_COSMO_Area_square_ang	339.51
PM7_COSMO_Volue_cubic_ang	373.38
PM7_Electron_Affinity_ev	0.801
PM7_Ionization_Energy_ev	9.504
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-5.1525
PM7_Electronigativity_ev	5.1525
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	3.0504718200620475
OPENEYE_Name	[(1~{S})-indan-1-yl] ~{N}-[(3,4-dichlorophenyl)methyl]carbamate
SMILES	c1ccc2c(c1)CCC2OC(=O)NCc3ccc(c(c3)Cl)Cl
Canonical_SMILES	O=C(O[C@H]1CCc2c1cccc2)NCc1ccc(c(c1)Cl)Cl
InChI	1/C17H15Cl2NO2/c18-14-7-5-11(9-15(14)19)10-20-17(21)22-16-8-6-12-3-1-2-4-13(12)16/h1-5,7,9,16H,6,8,10H2,(H,20,21)/f/h20H
InChI_3D	1S/C17H15Cl2NO2/c18-14-7-5-11(9-15(14)19)10-20-17(21)22-16-8-6-12-3-1-2-4-13(12)16/h1-5,7,9,16H,6,8,10H2,(H,20,21)/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,14,6,15,7,17,10,8,9,11,12,16,13,21,22,18,19,20/F:m/rA:37cCCCCCCCCCCCCCCCCCNOOClClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;;s8;s14;s9s15;s10;s13s17;d13;s13s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s17;s18;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.2099,-6.1947,0;4.2055,-7.1947,0;5.945,-6.1974,0;1.736,0,0;1.736,-1.0071,0;5.0752,-5.6935,0;5.0753,-7.6986,0;5.9494,-7.2025,0;4.2093,-3.1935,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;5.0752,-4.6935,0;5.0753,-3.6935,0;3.3432,-3.6934,0;4.2093,-2.1935,0;5.0708,-8.6986,0;6.8147,-7.7038,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.7772,-5.9441,0;3.7717,-7.4435,0;6.3776,-5.9467,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;2.4904,-1.7752,0;5.5752,-4.6935,0;4.5752,-4.6935,0;5.5083,-3.4435,0;
Duplicates	ChEBI191081
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191081.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191081.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191081.sdf