CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198917_s0 (2541869)

Formula C₁₈H₁₈Cl₂N₂O₃

MW 381.26

InChIKey VUZZRWGCWOLCQH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.3025

PSA 58.64

MR 101.803

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.05514

PM7_Total_Energy_ev -4244.89163

PM7_Electronic_Energy_ev -31109.82367

PM7_Dipole_Debye 5.67016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -1.569

PM7_COSMO_Area_square_ang 373.63

PM7_COSMO_Volue_cubic_ang 424.18

PM7_Electron_Affinity_ev 1.569

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 6.989

PM7_Global_Hardness_ev 3.4945

PM7_Global_Softness_ev 0.28616397195593074

PM7_Chemical_Potential_ev -5.0635

PM7_Electronigativity_ev 5.0635

PM7_Back_Donation_Energy_ev -0.873625

PM7_Electrophilicity_ev 3.668483652883102

OPENEYE_Name (3~{S})-3-[2-(3,4-dichloroanilino)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

SMILES c1cc(c(cc1NCCC2C(=O)N(C3(C=CC(=O)C=C3)OC2)C)Cl)Cl

Canonical_SMILES O=C1C=C[C@]2(C=C1)OC[C@@H](C(=O)N2C)CCNc1ccc(c(c1)Cl)Cl

InChI 1/C18H18Cl2N2O3/c1-22-17(24)12(11-25-18(22)7-4-14(23)5-8-18)6-9-21-13-2-3-15(19)16(20)10-13/h2-5,7-8,10,12,21H,6,9,11H2,1H3

InChI_3D 1S/C18H18Cl2N2O3/c1-22-17(24)12(11-25-18(22)7-4-14(23)5-8-18)6-9-21-13-2-3-15(19)16(20)10-13/h2-5,7-8,10,12,21H,6,9,11H2,1H3/t12-/m0/s1

AuxInfo 1/0/N:16,1,2,7,8,17,9,10,18,3,13,14,4,11,5,6,12,15,24,25,20,19,21,22,23/E:(4,5)(7,8)/rA:43cCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s7s8;;;s12s13;s9s10;;s14;s17;s12s15s16;s4s18;d11;d12;s13s15;s5;s6;s1;s2;s3;s7;s8;s9;s10;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s20;/rC:7.4745,-4.0625,0;7.3002,-5.0472,0;5.7668,-3.7552,0;6.7126,-3.4147,0;6.3544,-5.3876,0;5.5829,-4.7433,0;.5079,-.87,0;.5079,.8756,0;1.5181,-.87,0;1.5181,.8756,0;;3.5231,-.8732,0;3.5307,.8664,0;4.0306,-.006,0;2.0231,.0024,0;1.6433,-2.3828,0;5.3655,-1.1376,0;6.1283,-1.7842,0;2.5231,-.87,0;6.8912,-2.4308,0;-1,-.0014,0;4.0192,-1.7415,0;2.5231,.8716,0;6.1802,-6.3723,0;4.642,-5.082,0;7.9449,-3.8931,0;7.6825,-5.3694,0;5.3859,-3.4313,0;.2589,-1.3036,0;.2583,1.3089,0;1.7679,-1.3032,0;1.7679,1.3087,0;3.4461,1.3592,0;4.0012,1.0356,0;4.4149,.3138,0;1.2111,-2.1314,0;1.3919,-2.815,0;2.0755,-2.6341,0;5.6888,-.7562,0;5.0422,-1.519,0;6.4517,-1.4028,0;5.805,-2.1656,0;7.3619,-2.2621,0;

Duplicates CHEMBL5198917_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198917_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198917_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198917_s0.sdf

Formula	C₁₈H₁₈Cl₂N₂O₃
MW	381.26
InChIKey	VUZZRWGCWOLCQH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.3025
PSA	58.64
MR	101.803
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.05514
PM7_Total_Energy_ev	-4244.89163
PM7_Electronic_Energy_ev	-31109.82367
PM7_Dipole_Debye	5.67016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-1.569
PM7_COSMO_Area_square_ang	373.63
PM7_COSMO_Volue_cubic_ang	424.18
PM7_Electron_Affinity_ev	1.569
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	6.989
PM7_Global_Hardness_ev	3.4945
PM7_Global_Softness_ev	0.28616397195593074
PM7_Chemical_Potential_ev	-5.0635
PM7_Electronigativity_ev	5.0635
PM7_Back_Donation_Energy_ev	-0.873625
PM7_Electrophilicity_ev	3.668483652883102
OPENEYE_Name	(3~{S})-3-[2-(3,4-dichloroanilino)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILES	c1cc(c(cc1NCCC2C(=O)N(C3(C=CC(=O)C=C3)OC2)C)Cl)Cl
Canonical_SMILES	O=C1C=C[C@]2(C=C1)OC[C@@H](C(=O)N2C)CCNc1ccc(c(c1)Cl)Cl
InChI	1/C18H18Cl2N2O3/c1-22-17(24)12(11-25-18(22)7-4-14(23)5-8-18)6-9-21-13-2-3-15(19)16(20)10-13/h2-5,7-8,10,12,21H,6,9,11H2,1H3
InChI_3D	1S/C18H18Cl2N2O3/c1-22-17(24)12(11-25-18(22)7-4-14(23)5-8-18)6-9-21-13-2-3-15(19)16(20)10-13/h2-5,7-8,10,12,21H,6,9,11H2,1H3/t12-/m0/s1
AuxInfo	1/0/N:16,1,2,7,8,17,9,10,18,3,13,14,4,11,5,6,12,15,24,25,20,19,21,22,23/E:(4,5)(7,8)/rA:43cCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s7s8;;;s12s13;s9s10;;s14;s17;s12s15s16;s4s18;d11;d12;s13s15;s5;s6;s1;s2;s3;s7;s8;s9;s10;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s20;/rC:7.4745,-4.0625,0;7.3002,-5.0472,0;5.7668,-3.7552,0;6.7126,-3.4147,0;6.3544,-5.3876,0;5.5829,-4.7433,0;.5079,-.87,0;.5079,.8756,0;1.5181,-.87,0;1.5181,.8756,0;;3.5231,-.8732,0;3.5307,.8664,0;4.0306,-.006,0;2.0231,.0024,0;1.6433,-2.3828,0;5.3655,-1.1376,0;6.1283,-1.7842,0;2.5231,-.87,0;6.8912,-2.4308,0;-1,-.0014,0;4.0192,-1.7415,0;2.5231,.8716,0;6.1802,-6.3723,0;4.642,-5.082,0;7.9449,-3.8931,0;7.6825,-5.3694,0;5.3859,-3.4313,0;.2589,-1.3036,0;.2583,1.3089,0;1.7679,-1.3032,0;1.7679,1.3087,0;3.4461,1.3592,0;4.0012,1.0356,0;4.4149,.3138,0;1.2111,-2.1314,0;1.3919,-2.815,0;2.0755,-2.6341,0;5.6888,-.7562,0;5.0422,-1.519,0;6.4517,-1.4028,0;5.805,-2.1656,0;7.3619,-2.2621,0;
Duplicates	CHEMBL5198917_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198917_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198917_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198917_s0.sdf