CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08610_p0 (8224)

Formula C₂₀H₂₅ClN₂O₂

MW 360.88

InChIKey DFXJYVQAAFOZDP-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.751

PSA 64.35

MR 102.107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.70358

PM7_Total_Energy_ev -4024.25827

PM7_Electronic_Energy_ev -30520.04728

PM7_Dipole_Debye 1.66171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -0.431

PM7_COSMO_Area_square_ang 404.49

PM7_COSMO_Volue_cubic_ang 457.45

PM7_Electron_Affinity_ev 0.431

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 8.727

PM7_Global_Hardness_ev 4.3635

PM7_Global_Softness_ev 0.22917382834880257

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -1.090875

PM7_Electrophilicity_ev 2.634035779763951

OPENEYE_Name ~{N}-(2-aminoethyl)-2-[3-chloro-4-[(4-isopropylphenyl)methoxy]phenyl]acetamide

SMILES c1cc(ccc1COc2ccc(cc2Cl)CC(=O)NCCN)C(C)C

Canonical_SMILES NCCNC(=O)Cc1ccc(c(c1)Cl)OCc1ccc(cc1)C(C)C

InChI 1/C20H25ClN2O2/c1-14(2)17-6-3-15(4-7-17)13-25-19-8-5-16(11-18(19)21)12-20(24)23-10-9-22/h3-8,11,14H,9-10,12-13,22H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H25ClN2O2/c1-14(2)17-6-3-15(4-7-17)13-25-19-8-5-16(11-18(19)21)12-20(24)23-10-9-22/h3-8,11,14H,9-10,12-13,22H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:14,15,1,2,5,3,4,6,18,19,7,16,17,20,8,10,9,12,11,13,25,21,22,23,24/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;;;s10s13;s8;;s18;s9s14s15;s18;s13s19;d13;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,-4.0053,0;-.8631,-3.5052,0;-2.601,-2.5051,0;;0,2.0104,0;-2.5981,-3.5103,0;-.866,-2.5,0;-1.735,-1.9949,0;-4.3257,-4.5179,0;-1,3.0104,0;1,3.0104,0;-3.4619,-4.0141,0;0,-1,0;-6.9215,-5.0294,0;-6.0577,-4.5256,0;0,3.0104,0;-7.7854,-5.5332,0;-5.1939,-4.0217,0;-4.3213,-5.5179,0;0,-2,0;-1.738,-.9949,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7276,-4.5053,0;-.4297,-3.7545,0;-3.0355,-2.2577,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;-3.7138,-3.5822,0;-3.21,-4.446,0;.5,-1,0;-.5,-1,0;-7.1734,-4.5975,0;-6.6696,-5.4613,0;-5.8058,-4.9575,0;-6.3096,-4.0936,0;0,3.5104,0;-8.2195,-5.2851,0;-7.7832,-6.0332,0;-5.1961,-3.5218,0;

Duplicates DB08610_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08610_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08610_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08610_p0.sdf

Formula	C₂₀H₂₅ClN₂O₂
MW	360.88
InChIKey	DFXJYVQAAFOZDP-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.751
PSA	64.35
MR	102.107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.70358
PM7_Total_Energy_ev	-4024.25827
PM7_Electronic_Energy_ev	-30520.04728
PM7_Dipole_Debye	1.66171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-0.431
PM7_COSMO_Area_square_ang	404.49
PM7_COSMO_Volue_cubic_ang	457.45
PM7_Electron_Affinity_ev	0.431
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	8.727
PM7_Global_Hardness_ev	4.3635
PM7_Global_Softness_ev	0.22917382834880257
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-1.090875
PM7_Electrophilicity_ev	2.634035779763951
OPENEYE_Name	~{N}-(2-aminoethyl)-2-[3-chloro-4-[(4-isopropylphenyl)methoxy]phenyl]acetamide
SMILES	c1cc(ccc1COc2ccc(cc2Cl)CC(=O)NCCN)C(C)C
Canonical_SMILES	NCCNC(=O)Cc1ccc(c(c1)Cl)OCc1ccc(cc1)C(C)C
InChI	1/C20H25ClN2O2/c1-14(2)17-6-3-15(4-7-17)13-25-19-8-5-16(11-18(19)21)12-20(24)23-10-9-22/h3-8,11,14H,9-10,12-13,22H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H25ClN2O2/c1-14(2)17-6-3-15(4-7-17)13-25-19-8-5-16(11-18(19)21)12-20(24)23-10-9-22/h3-8,11,14H,9-10,12-13,22H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:14,15,1,2,5,3,4,6,18,19,7,16,17,20,8,10,9,12,11,13,25,21,22,23,24/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;;;s10s13;s8;;s18;s9s14s15;s18;s13s19;d13;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,-4.0053,0;-.8631,-3.5052,0;-2.601,-2.5051,0;;0,2.0104,0;-2.5981,-3.5103,0;-.866,-2.5,0;-1.735,-1.9949,0;-4.3257,-4.5179,0;-1,3.0104,0;1,3.0104,0;-3.4619,-4.0141,0;0,-1,0;-6.9215,-5.0294,0;-6.0577,-4.5256,0;0,3.0104,0;-7.7854,-5.5332,0;-5.1939,-4.0217,0;-4.3213,-5.5179,0;0,-2,0;-1.738,-.9949,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7276,-4.5053,0;-.4297,-3.7545,0;-3.0355,-2.2577,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;-3.7138,-3.5822,0;-3.21,-4.446,0;.5,-1,0;-.5,-1,0;-7.1734,-4.5975,0;-6.6696,-5.4613,0;-5.8058,-4.9575,0;-6.3096,-4.0936,0;0,3.5104,0;-8.2195,-5.2851,0;-7.7832,-6.0332,0;-5.1961,-3.5218,0;
Duplicates	DB08610_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08610_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08610_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08610_p0.sdf