CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08072_p0 (7614)

Formula C₁₈H₂₀Cl₂N₂O₃

MW 383.27

InChIKey AYKUIRSGEMLIFT-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 5.1437

PSA 73.58

MR 100.789

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.86352

PM7_Total_Energy_ev -4272.68599

PM7_Electronic_Energy_ev -31369.13371

PM7_Dipole_Debye 2.00973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -1.281

PM7_COSMO_Area_square_ang 394.88

PM7_COSMO_Volue_cubic_ang 435.45

PM7_Electron_Affinity_ev 1.281

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 7.637

PM7_Global_Hardness_ev 3.8185

PM7_Global_Softness_ev 0.261882938326568

PM7_Chemical_Potential_ev -5.0995

PM7_Electronigativity_ev 5.0995

PM7_Back_Donation_Energy_ev -0.954625

PM7_Electrophilicity_ev 3.4051198441796515

OPENEYE_Name 4-(2-aminoethoxy)-3,5-dichloro-~{N}-(3-isopropoxyphenyl)benzamide

SMILES c1cc(cc(c1)OC(C)C)NC(=O)c2cc(c(c(c2)Cl)OCCN)Cl

Canonical_SMILES NCCOc1c(Cl)cc(cc1Cl)C(=O)Nc1cccc(c1)OC(C)C

InChI 1/C18H20Cl2N2O3/c1-11(2)25-14-5-3-4-13(10-14)22-18(23)12-8-15(19)17(16(20)9-12)24-7-6-21/h3-5,8-11H,6-7,21H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C18H20Cl2N2O3/c1-11(2)25-14-5-3-4-13(10-14)22-18(23)12-8-15(19)17(16(20)9-12)24-7-6-21/h3-5,8-11H,6-7,21H2,1-2H3,(H,22,23)

AuxInfo 1/1/N:14,15,1,2,3,16,17,4,5,6,18,7,8,9,11,12,10,13,24,25,19,20,21,22,23/E:(1,2)(8,9)(15,16)(19,20)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;s2d6;d3s6;;s4d10;d5s10;s7;;;;s16;s14s15;s16;s8s13;d13;s10s17;s9s18;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.4648,-1.0063,0;4.3368,.4938,0;.8675,1.5027,0;3.4648,-.0063,0;.8675,.4975,0;0,2.0104,0;5.2,-1.0113,0;4.328,-1.5113,0;5.2088,-.0062,0;2.5995,.495,0;-1.366,3.3944,0;-.366,5.1264,0;7.8009,-.5265,0;6.932,-1.0214,0;-.866,4.2604,0;8.6699,-.0315,0;1.7328,-.0038,0;2.601,1.495,0;6.0631,-1.5163,0;0,3.7604,0;4.3236,-2.5113,0;6.0763,.4913,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.0311,-1.255,0;4.3368,.9938,0;1.3012,1.7514,0;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;7.5535,-.092,0;8.0484,-.9609,0;7.1795,-1.4559,0;6.6845,-.5869,0;-1.299,4.5104,0;8.6728,.4684,0;9.1014,-.2841,0;1.7321,-.5038,0;

Duplicates DB08072_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08072_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08072_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08072_p0.sdf

Formula	C₁₈H₂₀Cl₂N₂O₃
MW	383.27
InChIKey	AYKUIRSGEMLIFT-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	5.1437
PSA	73.58
MR	100.789
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.86352
PM7_Total_Energy_ev	-4272.68599
PM7_Electronic_Energy_ev	-31369.13371
PM7_Dipole_Debye	2.00973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-1.281
PM7_COSMO_Area_square_ang	394.88
PM7_COSMO_Volue_cubic_ang	435.45
PM7_Electron_Affinity_ev	1.281
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	7.637
PM7_Global_Hardness_ev	3.8185
PM7_Global_Softness_ev	0.261882938326568
PM7_Chemical_Potential_ev	-5.0995
PM7_Electronigativity_ev	5.0995
PM7_Back_Donation_Energy_ev	-0.954625
PM7_Electrophilicity_ev	3.4051198441796515
OPENEYE_Name	4-(2-aminoethoxy)-3,5-dichloro-~{N}-(3-isopropoxyphenyl)benzamide
SMILES	c1cc(cc(c1)OC(C)C)NC(=O)c2cc(c(c(c2)Cl)OCCN)Cl
Canonical_SMILES	NCCOc1c(Cl)cc(cc1Cl)C(=O)Nc1cccc(c1)OC(C)C
InChI	1/C18H20Cl2N2O3/c1-11(2)25-14-5-3-4-13(10-14)22-18(23)12-8-15(19)17(16(20)9-12)24-7-6-21/h3-5,8-11H,6-7,21H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C18H20Cl2N2O3/c1-11(2)25-14-5-3-4-13(10-14)22-18(23)12-8-15(19)17(16(20)9-12)24-7-6-21/h3-5,8-11H,6-7,21H2,1-2H3,(H,22,23)
AuxInfo	1/1/N:14,15,1,2,3,16,17,4,5,6,18,7,8,9,11,12,10,13,24,25,19,20,21,22,23/E:(1,2)(8,9)(15,16)(19,20)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;s2d6;d3s6;;s4d10;d5s10;s7;;;;s16;s14s15;s16;s8s13;d13;s10s17;s9s18;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.4648,-1.0063,0;4.3368,.4938,0;.8675,1.5027,0;3.4648,-.0063,0;.8675,.4975,0;0,2.0104,0;5.2,-1.0113,0;4.328,-1.5113,0;5.2088,-.0062,0;2.5995,.495,0;-1.366,3.3944,0;-.366,5.1264,0;7.8009,-.5265,0;6.932,-1.0214,0;-.866,4.2604,0;8.6699,-.0315,0;1.7328,-.0038,0;2.601,1.495,0;6.0631,-1.5163,0;0,3.7604,0;4.3236,-2.5113,0;6.0763,.4913,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.0311,-1.255,0;4.3368,.9938,0;1.3012,1.7514,0;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;7.5535,-.092,0;8.0484,-.9609,0;7.1795,-1.4559,0;6.6845,-.5869,0;-1.299,4.5104,0;8.6728,.4684,0;9.1014,-.2841,0;1.7321,-.5038,0;
Duplicates	DB08072_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08072_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08072_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08072_p0.sdf