CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194145_s0 (2536719)

Formula C₁₉H₂₆Cl₂N₂O₇

MW 465.33

InChIKey VDTHTUFPKRONBE-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 3.4541

PSA 112.19

MR 109.184

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.41263

PM7_Total_Energy_ev -5658.64041

PM7_Electronic_Energy_ev -49146.10928

PM7_Dipole_Debye 5.90056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.818

PM7_LUMO_Energy_ev -0.112

PM7_COSMO_Area_square_ang 426.75

PM7_COSMO_Volue_cubic_ang 524.99

PM7_Electron_Affinity_ev 0.112

PM7_Ionization_Energy_ev 9.818

PM7_Energy_Gap_ev 9.706

PM7_Global_Hardness_ev 4.853

PM7_Global_Softness_ev 0.20605810838656502

PM7_Chemical_Potential_ev -4.965

PM7_Electronigativity_ev 4.965

PM7_Back_Donation_Energy_ev -1.21325

PM7_Electrophilicity_ev 2.5397923964558005

OPENEYE_Name methyl (1~{R},4~{a}~{S},7~{a}~{S})-1-(3-chloropropylcarbamoyloxy)-7-(3-chloropropylcarbamoyloxymethyl)-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylate

SMILES C1=C(C2C(C1)C(=COC2OC(=O)NCCCCl)C(=O)OC)COC(=O)NCCCCl

Canonical_SMILES ClCCCNC(=O)OCC1=CC[C@H]2[C@@H]1[C@H](OC=C2C(=O)OC)OC(=O)NCCCCl

InChI 1/C19H26Cl2N2O7/c1-27-16(24)14-11-28-17(30-19(26)23-9-3-7-21)15-12(4-5-13(14)15)10-29-18(25)22-8-2-6-20/h4,11,13,15,17H,2-3,5-10H2,1H3,(H,22,25)(H,23,26)/f/h22-23H

InChI_3D 1S/C19H26Cl2N2O7/c1-27-16(24)14-11-28-17(30-19(26)23-9-3-7-21)15-12(4-5-13(14)15)10-29-18(25)22-8-2-6-20/h4,11,13,15,17H,2-3,5-10H2,1H3,(H,22,25)(H,23,26)/t13-,15-,17-/m1/s1

AuxInfo 1/1/N:12,15,14,1,8,19,18,17,16,13,2,4,9,3,10,5,11,7,6,30,29,21,20,22,24,23,26,25,28,27/F:m/rA:56cCCCCCCCCCCCCCCCCCCCNNOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;;s1;s3s8;s4s9;s10;;s4;;;s14;s15;s14;s15;s6s16;s7s17;d5;d6;d7;s2s11;s5s12;s6s11;s7s13;s18;s19;s1;s2;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:3.2858,-.5036,0;;.868,.5079,0;2.6938,-1.3184,0;.868,2.2579,0;2.9757,-2.6742,0;2.8743,-4.677,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;.002,3.7579,0;3.2345,-2.9828,0;5.5874,-3.0973,0;1.8449,-7.1143,0;4.6023,-3.2693,0;2.5141,-6.3711,0;6.5725,-2.9254,0;1.1758,-7.8574,0;3.6172,-3.4413,0;3.1833,-5.628,0;1.734,2.7579,0;3.3193,-1.7351,0;1.8962,-4.469,0;0,-1.0058,0;.002,2.7579,0;1.9906,-2.8462,0;3.5435,-3.9338,0;7.5576,-2.7534,0;.5066,-8.6005,0;3.7858,-.5036,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;1.3023,-.2487,0;1.7873,-1.5045,0;.5468,-1.8869,0;-.498,3.7579,0;.502,3.7579,0;.002,4.2579,0;2.759,-3.1373,0;3.71,-2.8283,0;5.5014,-2.6048,0;5.6734,-3.5899,0;1.4734,-6.7797,0;2.2165,-7.4488,0;4.6883,-3.7619,0;4.5163,-2.7768,0;2.8857,-6.7057,0;2.1426,-6.0366,0;6.6585,-3.4179,0;6.4865,-2.4328,0;1.5473,-8.192,0;.8042,-7.5228,0;3.4454,-3.9109,0;3.6723,-5.732,0;

Duplicates CHEMBL5194145_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194145_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194145_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194145_s0.sdf

Formula	C₁₉H₂₆Cl₂N₂O₇
MW	465.33
InChIKey	VDTHTUFPKRONBE-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	3.4541
PSA	112.19
MR	109.184
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.41263
PM7_Total_Energy_ev	-5658.64041
PM7_Electronic_Energy_ev	-49146.10928
PM7_Dipole_Debye	5.90056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.818
PM7_LUMO_Energy_ev	-0.112
PM7_COSMO_Area_square_ang	426.75
PM7_COSMO_Volue_cubic_ang	524.99
PM7_Electron_Affinity_ev	0.112
PM7_Ionization_Energy_ev	9.818
PM7_Energy_Gap_ev	9.706
PM7_Global_Hardness_ev	4.853
PM7_Global_Softness_ev	0.20605810838656502
PM7_Chemical_Potential_ev	-4.965
PM7_Electronigativity_ev	4.965
PM7_Back_Donation_Energy_ev	-1.21325
PM7_Electrophilicity_ev	2.5397923964558005
OPENEYE_Name	methyl (1~{R},4~{a}~{S},7~{a}~{S})-1-(3-chloropropylcarbamoyloxy)-7-(3-chloropropylcarbamoyloxymethyl)-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILES	C1=C(C2C(C1)C(=COC2OC(=O)NCCCCl)C(=O)OC)COC(=O)NCCCCl
Canonical_SMILES	ClCCCNC(=O)OCC1=CC[C@H]2[C@@H]1[C@H](OC=C2C(=O)OC)OC(=O)NCCCCl
InChI	1/C19H26Cl2N2O7/c1-27-16(24)14-11-28-17(30-19(26)23-9-3-7-21)15-12(4-5-13(14)15)10-29-18(25)22-8-2-6-20/h4,11,13,15,17H,2-3,5-10H2,1H3,(H,22,25)(H,23,26)/f/h22-23H
InChI_3D	1S/C19H26Cl2N2O7/c1-27-16(24)14-11-28-17(30-19(26)23-9-3-7-21)15-12(4-5-13(14)15)10-29-18(25)22-8-2-6-20/h4,11,13,15,17H,2-3,5-10H2,1H3,(H,22,25)(H,23,26)/t13-,15-,17-/m1/s1
AuxInfo	1/1/N:12,15,14,1,8,19,18,17,16,13,2,4,9,3,10,5,11,7,6,30,29,21,20,22,24,23,26,25,28,27/F:m/rA:56cCCCCCCCCCCCCCCCCCCCNNOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;;s1;s3s8;s4s9;s10;;s4;;;s14;s15;s14;s15;s6s16;s7s17;d5;d6;d7;s2s11;s5s12;s6s11;s7s13;s18;s19;s1;s2;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:3.2858,-.5036,0;;.868,.5079,0;2.6938,-1.3184,0;.868,2.2579,0;2.9757,-2.6742,0;2.8743,-4.677,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;.002,3.7579,0;3.2345,-2.9828,0;5.5874,-3.0973,0;1.8449,-7.1143,0;4.6023,-3.2693,0;2.5141,-6.3711,0;6.5725,-2.9254,0;1.1758,-7.8574,0;3.6172,-3.4413,0;3.1833,-5.628,0;1.734,2.7579,0;3.3193,-1.7351,0;1.8962,-4.469,0;0,-1.0058,0;.002,2.7579,0;1.9906,-2.8462,0;3.5435,-3.9338,0;7.5576,-2.7534,0;.5066,-8.6005,0;3.7858,-.5036,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;1.3023,-.2487,0;1.7873,-1.5045,0;.5468,-1.8869,0;-.498,3.7579,0;.502,3.7579,0;.002,4.2579,0;2.759,-3.1373,0;3.71,-2.8283,0;5.5014,-2.6048,0;5.6734,-3.5899,0;1.4734,-6.7797,0;2.2165,-7.4488,0;4.6883,-3.7619,0;4.5163,-2.7768,0;2.8857,-6.7057,0;2.1426,-6.0366,0;6.6585,-3.4179,0;6.4865,-2.4328,0;1.5473,-8.192,0;.8042,-7.5228,0;3.4454,-3.9109,0;3.6723,-5.732,0;
Duplicates	CHEMBL5194145_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194145_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194145_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194145_s0.sdf