CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31187_m1_p7 (9182)

Formula C₁₆H₂₄ClN₂O₂

MW 311.83

InChIKey UHWFVIPXDFZTFA-WZWQBQJXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 1.9502

PSA 42.77

MR 88.2689

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.39821

PM7_Total_Energy_ev -3512.51524

PM7_Electronic_Energy_ev -26140.14

PM7_Dipole_Debye 17.98199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.868

PM7_LUMO_Energy_ev -3.53

PM7_COSMO_Area_square_ang 353.77

PM7_COSMO_Volue_cubic_ang 392.21

PM7_Electron_Affinity_ev 3.53

PM7_Ionization_Energy_ev 11.868

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -7.699

PM7_Electronigativity_ev 7.699

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 7.108971096186136

OPENEYE_Name 2-[(2-allyloxy-4-chloro-benzoyl)amino]ethyl-diethyl-ammonium

SMILES c1cc(cc(c1C(=O)NCC[NH+](CC)CC)OCC=C)Cl

Canonical_SMILES C=CCOc1cc(Cl)ccc1C(=O)NCC[NH+](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)/p+1/fC16H24ClN2O2/h18-19H/q+1

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)/p+1

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:45nCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;2.866,-4.5,0;.866,-6.5,0;2.5995,.495,0;1.866,-4.5,0;.866,-5.5,0;.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;2.866,-4,0;2.866,-5,0;3.366,-4.5,0;.366,-6.5,0;1.366,-6.5,0;.866,-7,0;2.8489,.0616,0;2.3502,.9284,0;1.866,-5,0;1.866,-4,0;.366,-5.5,0;1.366,-5.5,0;.366,-2.5,0;1.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;1.299,-1.25,0;.366,-4.5,0;

Duplicates ChEBI31187_m1_p7;ChEBI135326_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31187_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31187_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31187_m1_p7.sdf

Formula	C₁₆H₂₄ClN₂O₂
MW	311.83
InChIKey	UHWFVIPXDFZTFA-WZWQBQJXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	1.9502
PSA	42.77
MR	88.2689
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.39821
PM7_Total_Energy_ev	-3512.51524
PM7_Electronic_Energy_ev	-26140.14
PM7_Dipole_Debye	17.98199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.868
PM7_LUMO_Energy_ev	-3.53
PM7_COSMO_Area_square_ang	353.77
PM7_COSMO_Volue_cubic_ang	392.21
PM7_Electron_Affinity_ev	3.53
PM7_Ionization_Energy_ev	11.868
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-7.699
PM7_Electronigativity_ev	7.699
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	7.108971096186136
OPENEYE_Name	2-[(2-allyloxy-4-chloro-benzoyl)amino]ethyl-diethyl-ammonium
SMILES	c1cc(cc(c1C(=O)NCC[NH+](CC)CC)OCC=C)Cl
Canonical_SMILES	C=CCOc1cc(Cl)ccc1C(=O)NCC[NH+](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)/p+1/fC16H24ClN2O2/h18-19H/q+1
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)/p+1
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:45nCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;2.866,-4.5,0;.866,-6.5,0;2.5995,.495,0;1.866,-4.5,0;.866,-5.5,0;.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;2.866,-4,0;2.866,-5,0;3.366,-4.5,0;.366,-6.5,0;1.366,-6.5,0;.866,-7,0;2.8489,.0616,0;2.3502,.9284,0;1.866,-5,0;1.866,-4,0;.366,-5.5,0;1.366,-5.5,0;.366,-2.5,0;1.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;1.299,-1.25,0;.366,-4.5,0;
Duplicates	ChEBI31187_m1_p7;ChEBI135326_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31187_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31187_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31187_m1_p7.sdf