CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3636_p7 (1410)

Formula C₁₃H₂₀ClN₂O₂

MW 271.77

InChIKey VDANGULDQQJODZ-CMTOLTKANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 1.5849

PSA 56.76

MR 75.3246

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.8219

PM7_Total_Energy_ev -3090.61635

PM7_Electronic_Energy_ev -20665.12163

PM7_Dipole_Debye 13.64156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.119

PM7_LUMO_Energy_ev -3.953

PM7_COSMO_Area_square_ang 307.4

PM7_COSMO_Volue_cubic_ang 335.4

PM7_Electron_Affinity_ev 3.953

PM7_Ionization_Energy_ev 11.119

PM7_Energy_Gap_ev 7.166

PM7_Global_Hardness_ev 3.583

PM7_Global_Softness_ev 0.27909572983533354

PM7_Chemical_Potential_ev -7.536

PM7_Electronigativity_ev 7.536

PM7_Back_Donation_Energy_ev -0.89575

PM7_Electrophilicity_ev 7.925104102707229

OPENEYE_Name 2-(4-amino-2-chloro-benzoyl)oxyethyl-diethyl-ammonium

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

Canonical_SMILES CC[NH+](CCOC(=O)c1ccc(cc1Cl)N)CC

InChI 1/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3/p+1/fC13H20ClN2O2/h16H/q+1

InChI_3D 1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3/p+1

AuxInfo 1/1/N:8,9,10,11,2,1,12,13,3,5,4,6,7,18,14,15,16,17/E:(1,2)(3,4)/F:m/E:m/rA:38nCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s8;s9;;s12;s5;s10s11s12;d7;s7s13;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-3.3456,6.2275,0;-6.0754,5.4874,0;-3.843,5.36,0;-5.2079,4.9899,0;-3.4729,3.995,0;-2.6054,3.4976,0;1.7328,-.0038,0;-4.3404,4.4925,0;-2.5995,1.4976,0;-1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.9118,5.9787,0;-3.7793,6.4762,0;-3.0968,6.6612,0;-5.8267,5.9211,0;-6.3242,5.0536,0;-6.5092,5.7361,0;-4.2767,5.6087,0;-3.4092,5.1112,0;-4.9592,5.4237,0;-5.4567,4.5562,0;-3.2242,4.4288,0;-3.7217,3.5613,0;-2.8542,3.0638,0;-2.3567,3.9313,0;2.1662,.2456,0;1.7321,-.5038,0;-4.5892,4.0587,0;

Duplicates ChEBI3636_p7;ChEBI3637_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3636_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3636_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3636_p7.sdf

Formula	C₁₃H₂₀ClN₂O₂
MW	271.77
InChIKey	VDANGULDQQJODZ-CMTOLTKANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	1.5849
PSA	56.76
MR	75.3246
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.8219
PM7_Total_Energy_ev	-3090.61635
PM7_Electronic_Energy_ev	-20665.12163
PM7_Dipole_Debye	13.64156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.119
PM7_LUMO_Energy_ev	-3.953
PM7_COSMO_Area_square_ang	307.4
PM7_COSMO_Volue_cubic_ang	335.4
PM7_Electron_Affinity_ev	3.953
PM7_Ionization_Energy_ev	11.119
PM7_Energy_Gap_ev	7.166
PM7_Global_Hardness_ev	3.583
PM7_Global_Softness_ev	0.27909572983533354
PM7_Chemical_Potential_ev	-7.536
PM7_Electronigativity_ev	7.536
PM7_Back_Donation_Energy_ev	-0.89575
PM7_Electrophilicity_ev	7.925104102707229
OPENEYE_Name	2-(4-amino-2-chloro-benzoyl)oxyethyl-diethyl-ammonium
SMILES	c1cc(cc(c1C(=O)OCC[NH+](CC)CC)Cl)N
Canonical_SMILES	CC[NH+](CCOC(=O)c1ccc(cc1Cl)N)CC
InChI	1/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3/p+1/fC13H20ClN2O2/h16H/q+1
InChI_3D	1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3/p+1
AuxInfo	1/1/N:8,9,10,11,2,1,12,13,3,5,4,6,7,18,14,15,16,17/E:(1,2)(3,4)/F:m/E:m/rA:38nCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s8;s9;;s12;s5;s10s11s12;d7;s7s13;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-3.3456,6.2275,0;-6.0754,5.4874,0;-3.843,5.36,0;-5.2079,4.9899,0;-3.4729,3.995,0;-2.6054,3.4976,0;1.7328,-.0038,0;-4.3404,4.4925,0;-2.5995,1.4976,0;-1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.9118,5.9787,0;-3.7793,6.4762,0;-3.0968,6.6612,0;-5.8267,5.9211,0;-6.3242,5.0536,0;-6.5092,5.7361,0;-4.2767,5.6087,0;-3.4092,5.1112,0;-4.9592,5.4237,0;-5.4567,4.5562,0;-3.2242,4.4288,0;-3.7217,3.5613,0;-2.8542,3.0638,0;-2.3567,3.9313,0;2.1662,.2456,0;1.7321,-.5038,0;-4.5892,4.0587,0;
Duplicates	ChEBI3636_p7;ChEBI3637_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3636_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3636_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3636_p7.sdf