CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3763_p7 (1501)

Formula C₁₃H₁₆Cl₂NO

MW 273.18

InChIKey BTFHLQRNAMSNLC-BGPRAGBVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 1.9102

PSA 13.67

MR 74.1117

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.15048

PM7_Total_Energy_ev -2819.63506

PM7_Electronic_Energy_ev -18578.53345

PM7_Dipole_Debye 16.30891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.933

PM7_LUMO_Energy_ev -4

PM7_COSMO_Area_square_ang 285.16

PM7_COSMO_Volue_cubic_ang 329.58

PM7_Electron_Affinity_ev 4

PM7_Ionization_Energy_ev 11.933

PM7_Energy_Gap_ev 7.933

PM7_Global_Hardness_ev 3.9665

PM7_Global_Softness_ev 0.25211143325349805

PM7_Chemical_Potential_ev -7.9665

PM7_Electronigativity_ev 7.9665

PM7_Back_Donation_Energy_ev -0.991625

PM7_Electrophilicity_ev 8.000141466027983

OPENEYE_Name (~{S})-3-(2,4-dichlorophenoxy)propyl-methyl-prop-2-ynyl-ammonium

SMILES C#CC[NH+](C)CCCOc1ccc(cc1Cl)Cl

Canonical_SMILES C#CC[N@H+](CCCOc1ccc(cc1Cl)Cl)C

InChI 1/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3/p+1/fC13H16Cl2NO/h16H/q+1

InChI_3D 1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3/p+1

AuxInfo 1/1/N:1,9,2,11,4,3,10,12,13,5,7,8,6,16,17,14,15/F:m/rA:33cCCCCCCCCCCCCCN+OClClHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s4d5;s5d6;;s2;;s11;s11;s9s10s12;s6s13;s7;s8;s1;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:-1.7556,9.0001,0;-1.7527,8.0001,0;-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.7468,5.9972,0;-1.7497,7.0001,0;-1.7409,4.0001,0;-1.7438,5.0001,0;-1.7379,3.0001,0;-1.7468,6.0001,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.7571,9.5001,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.7453,5.4972,0;-2.7483,6.4972,0;-3.2468,5.9957,0;-1.2498,7.0016,0;-2.2497,6.9986,0;-2.2409,3.9987,0;-1.2409,4.0016,0;-2.2438,4.9987,0;-1.2439,5.0016,0;-2.2379,2.9987,0;-1.2379,3.0016,0;-1.2468,6.0016,0;

Duplicates ChEBI3763_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3763_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3763_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3763_p7.sdf

Formula	C₁₃H₁₆Cl₂NO
MW	273.18
InChIKey	BTFHLQRNAMSNLC-BGPRAGBVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	1.9102
PSA	13.67
MR	74.1117
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.15048
PM7_Total_Energy_ev	-2819.63506
PM7_Electronic_Energy_ev	-18578.53345
PM7_Dipole_Debye	16.30891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.933
PM7_LUMO_Energy_ev	-4
PM7_COSMO_Area_square_ang	285.16
PM7_COSMO_Volue_cubic_ang	329.58
PM7_Electron_Affinity_ev	4
PM7_Ionization_Energy_ev	11.933
PM7_Energy_Gap_ev	7.933
PM7_Global_Hardness_ev	3.9665
PM7_Global_Softness_ev	0.25211143325349805
PM7_Chemical_Potential_ev	-7.9665
PM7_Electronigativity_ev	7.9665
PM7_Back_Donation_Energy_ev	-0.991625
PM7_Electrophilicity_ev	8.000141466027983
OPENEYE_Name	(~{S})-3-(2,4-dichlorophenoxy)propyl-methyl-prop-2-ynyl-ammonium
SMILES	C#CC[NH+](C)CCCOc1ccc(cc1Cl)Cl
Canonical_SMILES	C#CC[N@H+](CCCOc1ccc(cc1Cl)Cl)C
InChI	1/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3/p+1/fC13H16Cl2NO/h16H/q+1
InChI_3D	1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3/p+1
AuxInfo	1/1/N:1,9,2,11,4,3,10,12,13,5,7,8,6,16,17,14,15/F:m/rA:33cCCCCCCCCCCCCCN+OClClHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s4d5;s5d6;;s2;;s11;s11;s9s10s12;s6s13;s7;s8;s1;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:-1.7556,9.0001,0;-1.7527,8.0001,0;-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.7468,5.9972,0;-1.7497,7.0001,0;-1.7409,4.0001,0;-1.7438,5.0001,0;-1.7379,3.0001,0;-1.7468,6.0001,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.7571,9.5001,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.7453,5.4972,0;-2.7483,6.4972,0;-3.2468,5.9957,0;-1.2498,7.0016,0;-2.2497,6.9986,0;-2.2409,3.9987,0;-1.2409,4.0016,0;-2.2438,4.9987,0;-1.2439,5.0016,0;-2.2379,2.9987,0;-1.2379,3.0016,0;-1.2468,6.0016,0;
Duplicates	ChEBI3763_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3763_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3763_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3763_p7.sdf