CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31187_m1_p0 (9181)

Formula C₁₆H₂₃ClN₂O₂

MW 310.82

InChIKey UHWFVIPXDFZTFA-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.3673

PSA 41.57

MR 87.0112

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.45466

PM7_Total_Energy_ev -3504.92057

PM7_Electronic_Energy_ev -25663.04865

PM7_Dipole_Debye 4.04304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 358.74

PM7_COSMO_Volue_cubic_ang 390.28

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -4.7035

PM7_Electronigativity_ev 4.7035

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 2.785208642830165

OPENEYE_Name 2-allyloxy-4-chloro-~{N}-[2-(diethylamino)ethyl]benzamide

SMILES c1cc(cc(c1C(=O)NCCN(CC)CC)OCC=C)Cl

Canonical_SMILES C=CCOc1cc(Cl)ccc1C(=O)NCCN(CC)CC

InChI 1/C16H23ClN2O2/c1-4-11-21-15-12-13(17)7-8-14(15)16(20)18-9-10-19(5-2)6-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,18,20)/f/h18H

InChI_3D 1S/C16H23ClN2O2/c1-4-11-21-15-12-13(17)7-8-14(15)16(20)18-9-10-19(5-2)6-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,18,20)

AuxInfo 1/1/N:7,10,11,8,13,14,2,1,15,16,12,3,6,4,5,9,21,17,18,19,20/E:(2,3)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s4;;;s8;s10;s11;;s15;s9s15;s13s14s16;d9;s5s12;s6;s1;s2;s3;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;4.3316,.4925,0;3.4663,.9937,0;0,-1,0;2.5981,-5.5,0;-.866,-5.5,0;2.5995,.495,0;1.7321,-5,0;0,-5,0;.866,-2.5,0;.866,-3.5,0;.866,-1.5,0;.866,-4.5,0;-.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3309,-.0075,0;4.765,.7418,0;3.467,1.4937,0;2.8481,-5.067,0;2.3481,-5.933,0;3.0311,-5.75,0;-1.116,-5.067,0;-.616,-5.933,0;-1.299,-5.75,0;2.8489,.0616,0;2.3502,.9284,0;1.4821,-5.433,0;1.9821,-4.567,0;.25,-5.433,0;-.25,-4.567,0;.366,-2.5,0;1.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;1.299,-1.25,0;

Duplicates ChEBI31187_m1_p0;ChEBI135326_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31187_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31187_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31187_m1_p0.sdf

Formula	C₁₆H₂₃ClN₂O₂
MW	310.82
InChIKey	UHWFVIPXDFZTFA-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.3673
PSA	41.57
MR	87.0112
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.45466
PM7_Total_Energy_ev	-3504.92057
PM7_Electronic_Energy_ev	-25663.04865
PM7_Dipole_Debye	4.04304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	358.74
PM7_COSMO_Volue_cubic_ang	390.28
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-4.7035
PM7_Electronigativity_ev	4.7035
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	2.785208642830165
OPENEYE_Name	2-allyloxy-4-chloro-~{N}-[2-(diethylamino)ethyl]benzamide
SMILES	c1cc(cc(c1C(=O)NCCN(CC)CC)OCC=C)Cl
Canonical_SMILES	C=CCOc1cc(Cl)ccc1C(=O)NCCN(CC)CC
InChI	1/C16H23ClN2O2/c1-4-11-21-15-12-13(17)7-8-14(15)16(20)18-9-10-19(5-2)6-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,18,20)/f/h18H
InChI_3D	1S/C16H23ClN2O2/c1-4-11-21-15-12-13(17)7-8-14(15)16(20)18-9-10-19(5-2)6-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,18,20)
AuxInfo	1/1/N:7,10,11,8,13,14,2,1,15,16,12,3,6,4,5,9,21,17,18,19,20/E:(2,3)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s4;;;s8;s10;s11;;s15;s9s15;s13s14s16;d9;s5s12;s6;s1;s2;s3;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;4.3316,.4925,0;3.4663,.9937,0;0,-1,0;2.5981,-5.5,0;-.866,-5.5,0;2.5995,.495,0;1.7321,-5,0;0,-5,0;.866,-2.5,0;.866,-3.5,0;.866,-1.5,0;.866,-4.5,0;-.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3309,-.0075,0;4.765,.7418,0;3.467,1.4937,0;2.8481,-5.067,0;2.3481,-5.933,0;3.0311,-5.75,0;-1.116,-5.067,0;-.616,-5.933,0;-1.299,-5.75,0;2.8489,.0616,0;2.3502,.9284,0;1.4821,-5.433,0;1.9821,-4.567,0;.25,-5.433,0;-.25,-4.567,0;.366,-2.5,0;1.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;1.299,-1.25,0;
Duplicates	ChEBI31187_m1_p0;ChEBI135326_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31187_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31187_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31187_m1_p0.sdf