CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08072_p7 (7615)

Formula C₁₈H₂₁Cl₂N₂O₃

MW 384.28

InChIKey AYKUIRSGEMLIFT-NFDDVNTCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 3.7266

PSA 75.2

MR 102.046

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.98514

PM7_Total_Energy_ev -4279.29701

PM7_Electronic_Energy_ev -31690.96024

PM7_Dipole_Debye 34.39988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.37

PM7_LUMO_Energy_ev -4.434

PM7_COSMO_Area_square_ang 396.77

PM7_COSMO_Volue_cubic_ang 437.31

PM7_Electron_Affinity_ev 4.434

PM7_Ionization_Energy_ev 10.37

PM7_Energy_Gap_ev 5.936

PM7_Global_Hardness_ev 2.968

PM7_Global_Softness_ev 0.33692722371967654

PM7_Chemical_Potential_ev -7.402

PM7_Electronigativity_ev 7.402

PM7_Back_Donation_Energy_ev -0.742

PM7_Electrophilicity_ev 9.230054582210242

OPENEYE_Name 2-[2,6-dichloro-4-[(3-isopropoxyphenyl)carbamoyl]phenoxy]ethylammonium

SMILES c1cc(cc(c1)OC(C)C)NC(=O)c2cc(c(c(c2)Cl)OCC[NH3+])Cl

Canonical_SMILES [NH3+]CCOc1c(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)/p+1/fC18H21Cl2N2O3/h21-22H/q+1

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)/p+1

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:46nCCCCCCCCCCCCCCCCCCN+NOOOClClHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;8.4224,.4029,0;8.9173,-.466,0;1.7321,-.5038,0;9.1043,.2159,0;

Duplicates DB08072_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08072_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08072_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08072_p7.sdf

Formula	C₁₈H₂₁Cl₂N₂O₃
MW	384.28
InChIKey	AYKUIRSGEMLIFT-NFDDVNTCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	3.7266
PSA	75.2
MR	102.046
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.98514
PM7_Total_Energy_ev	-4279.29701
PM7_Electronic_Energy_ev	-31690.96024
PM7_Dipole_Debye	34.39988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.37
PM7_LUMO_Energy_ev	-4.434
PM7_COSMO_Area_square_ang	396.77
PM7_COSMO_Volue_cubic_ang	437.31
PM7_Electron_Affinity_ev	4.434
PM7_Ionization_Energy_ev	10.37
PM7_Energy_Gap_ev	5.936
PM7_Global_Hardness_ev	2.968
PM7_Global_Softness_ev	0.33692722371967654
PM7_Chemical_Potential_ev	-7.402
PM7_Electronigativity_ev	7.402
PM7_Back_Donation_Energy_ev	-0.742
PM7_Electrophilicity_ev	9.230054582210242
OPENEYE_Name	2-[2,6-dichloro-4-[(3-isopropoxyphenyl)carbamoyl]phenoxy]ethylammonium
SMILES	c1cc(cc(c1)OC(C)C)NC(=O)c2cc(c(c(c2)Cl)OCC[NH3+])Cl
Canonical_SMILES	[NH3+]CCOc1c(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)/p+1/fC18H21Cl2N2O3/h21-22H/q+1
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)/p+1
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:46nCCCCCCCCCCCCCCCCCCN+NOOOClClHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;8.4224,.4029,0;8.9173,-.466,0;1.7321,-.5038,0;9.1043,.2159,0;
Duplicates	DB08072_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08072_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08072_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08072_p7.sdf