CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3636_p0 (1409)

Formula C₁₃H₁₉ClN₂O₂

MW 270.76

InChIKey VDANGULDQQJODZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 3.002

PSA 55.56

MR 74.0669

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.4202

PM7_Total_Energy_ev -3083.38811

PM7_Electronic_Energy_ev -20200.37583

PM7_Dipole_Debye 5.43243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -0.346

PM7_COSMO_Area_square_ang 308.76

PM7_COSMO_Volue_cubic_ang 330.94

PM7_Electron_Affinity_ev 0.346

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 2.4557825101407778

OPENEYE_Name 2-(diethylamino)ethyl 4-amino-2-chloro-benzoate

SMILES c1cc(cc(c1C(=O)OCCN(CC)CC)Cl)N

Canonical_SMILES CCN(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

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

AuxInfo 1/0/N:8,9,10,11,2,1,12,13,3,5,4,6,7,18,14,15,16,17/E:(1,2)(3,4)/rA:37nCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-4.3198,-2.5075,0;-.8557,-2.4973,0;-3.4552,-2.0049,0;-1.7232,-1.9998,0;-2.5936,-.5024,0;-2.5966,.4976,0;1.7328,-.0038,0;-2.5907,-1.5024,0;-1.7379,3.0001,0;-2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-4.5711,-2.0752,0;-4.0685,-2.9398,0;-4.7521,-2.7588,0;-1.1044,-2.931,0;-.607,-2.0635,0;-.422,-2.746,0;-3.204,-2.4372,0;-3.7065,-1.5727,0;-1.4745,-1.5661,0;-1.9719,-2.4336,0;-2.0936,-.5009,0;-3.0936,-.5039,0;-2.0966,.4991,0;-3.0966,.4961,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates ChEBI3636_p0;ChEBI3637_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3636_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3636_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3636_p0.sdf

Formula	C₁₃H₁₉ClN₂O₂
MW	270.76
InChIKey	VDANGULDQQJODZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	3.002
PSA	55.56
MR	74.0669
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.4202
PM7_Total_Energy_ev	-3083.38811
PM7_Electronic_Energy_ev	-20200.37583
PM7_Dipole_Debye	5.43243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-0.346
PM7_COSMO_Area_square_ang	308.76
PM7_COSMO_Volue_cubic_ang	330.94
PM7_Electron_Affinity_ev	0.346
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	2.4557825101407778
OPENEYE_Name	2-(diethylamino)ethyl 4-amino-2-chloro-benzoate
SMILES	c1cc(cc(c1C(=O)OCCN(CC)CC)Cl)N
Canonical_SMILES	CCN(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
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
AuxInfo	1/0/N:8,9,10,11,2,1,12,13,3,5,4,6,7,18,14,15,16,17/E:(1,2)(3,4)/rA:37nCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-4.3198,-2.5075,0;-.8557,-2.4973,0;-3.4552,-2.0049,0;-1.7232,-1.9998,0;-2.5936,-.5024,0;-2.5966,.4976,0;1.7328,-.0038,0;-2.5907,-1.5024,0;-1.7379,3.0001,0;-2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-4.5711,-2.0752,0;-4.0685,-2.9398,0;-4.7521,-2.7588,0;-1.1044,-2.931,0;-.607,-2.0635,0;-.422,-2.746,0;-3.204,-2.4372,0;-3.7065,-1.5727,0;-1.4745,-1.5661,0;-1.9719,-2.4336,0;-2.0936,-.5009,0;-3.0936,-.5039,0;-2.0966,.4991,0;-3.0966,.4961,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	ChEBI3636_p0;ChEBI3637_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3636_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3636_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3636_p0.sdf