CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197887 (2540791)

Formula C₁₉H₁₉ClN₂O₄

MW 374.82

InChIKey PVFFKCANXZWUHD-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.3381

PSA 60.03

MR 102.263

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.57924

PM7_Total_Energy_ev -4409.5812

PM7_Electronic_Energy_ev -33415.88974

PM7_Dipole_Debye 4.52299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.146

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 364.42

PM7_COSMO_Volue_cubic_ang 414.35

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 8.146

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -4.459

PM7_Electronigativity_ev 4.459

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 2.6963223487930565

OPENEYE_Name ~{N}-(3-chloro-4-morpholino-phenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

SMILES c1cc(c2c(c1)OCCO2)C(=O)Nc3ccc(c(c3)Cl)N4CCOCC4

Canonical_SMILES O=C(c1cccc2c1OCCO2)Nc1ccc(c(c1)Cl)N1CCOCC1

InChI 1/C19H19ClN2O4/c20-15-12-13(4-5-16(15)22-6-8-24-9-7-22)21-19(23)14-2-1-3-17-18(14)26-11-10-25-17/h1-5,12H,6-11H2,(H,21,23)/f/h21H

InChI_3D 1S/C19H19ClN2O4/c20-15-12-13(4-5-16(15)22-6-8-24-9-7-22)21-19(23)14-2-1-3-17-18(14)26-11-10-25-17/h1-5,12H,6-11H2,(H,21,23)

AuxInfo 1/1/N:1,2,5,4,3,14,15,16,17,18,19,6,9,7,12,8,10,11,13,26,21,20,22,25,23,24/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;d5;d7s10;s6d8;s7;;;s14;s15;;s18;s8s14s15;s9s13;d13;s10s18;s11s19;s16s17;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:2.5753,-7.5135,0;2.5794,-6.5078,0;-.0045,-1.9975,0;-.0046,-2.9976,0;1.7054,-8.0177,0;1.7306,-3.0026,0;1.7136,-6.0064,0;.8675,-1.4975,0;.8586,-3.5026,0;.8395,-7.5064,0;.8423,-6.5007,0;1.7395,-1.9975,0;1.718,-5.0064,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.8981,-7.5015,0;-.8953,-6.4958,0;.8675,-.4975,0;.8542,-4.5026,0;2.5862,-4.5102,0;-.0279,-8.0095,0;-.0223,-5.9982,0;.8675,1.5129,0;2.607,-1.5001,0;3.0081,-7.764,0;3.0131,-6.2589,0;-.4371,-1.7469,0;-.4383,-3.2463,0;1.7033,-8.5177,0;2.1621,-3.2552,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.0711,-7.9706,0;-1.3902,-7.413,0;-1.3881,-6.5808,0;-1.0642,-6.0252,0;.42,-4.7507,0;

Duplicates CHEMBL5197887

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197887.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197887.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197887.sdf

Formula	C₁₉H₁₉ClN₂O₄
MW	374.82
InChIKey	PVFFKCANXZWUHD-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.3381
PSA	60.03
MR	102.263
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.57924
PM7_Total_Energy_ev	-4409.5812
PM7_Electronic_Energy_ev	-33415.88974
PM7_Dipole_Debye	4.52299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.146
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	364.42
PM7_COSMO_Volue_cubic_ang	414.35
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	8.146
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-4.459
PM7_Electronigativity_ev	4.459
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	2.6963223487930565
OPENEYE_Name	~{N}-(3-chloro-4-morpholino-phenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILES	c1cc(c2c(c1)OCCO2)C(=O)Nc3ccc(c(c3)Cl)N4CCOCC4
Canonical_SMILES	O=C(c1cccc2c1OCCO2)Nc1ccc(c(c1)Cl)N1CCOCC1
InChI	1/C19H19ClN2O4/c20-15-12-13(4-5-16(15)22-6-8-24-9-7-22)21-19(23)14-2-1-3-17-18(14)26-11-10-25-17/h1-5,12H,6-11H2,(H,21,23)/f/h21H
InChI_3D	1S/C19H19ClN2O4/c20-15-12-13(4-5-16(15)22-6-8-24-9-7-22)21-19(23)14-2-1-3-17-18(14)26-11-10-25-17/h1-5,12H,6-11H2,(H,21,23)
AuxInfo	1/1/N:1,2,5,4,3,14,15,16,17,18,19,6,9,7,12,8,10,11,13,26,21,20,22,25,23,24/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;d5;d7s10;s6d8;s7;;;s14;s15;;s18;s8s14s15;s9s13;d13;s10s18;s11s19;s16s17;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:2.5753,-7.5135,0;2.5794,-6.5078,0;-.0045,-1.9975,0;-.0046,-2.9976,0;1.7054,-8.0177,0;1.7306,-3.0026,0;1.7136,-6.0064,0;.8675,-1.4975,0;.8586,-3.5026,0;.8395,-7.5064,0;.8423,-6.5007,0;1.7395,-1.9975,0;1.718,-5.0064,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.8981,-7.5015,0;-.8953,-6.4958,0;.8675,-.4975,0;.8542,-4.5026,0;2.5862,-4.5102,0;-.0279,-8.0095,0;-.0223,-5.9982,0;.8675,1.5129,0;2.607,-1.5001,0;3.0081,-7.764,0;3.0131,-6.2589,0;-.4371,-1.7469,0;-.4383,-3.2463,0;1.7033,-8.5177,0;2.1621,-3.2552,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.0711,-7.9706,0;-1.3902,-7.413,0;-1.3881,-6.5808,0;-1.0642,-6.0252,0;.42,-4.7507,0;
Duplicates	CHEMBL5197887
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197887.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197887.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197887.sdf