CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195966_t1 (2538715)

Formula C₁₉H₁₇Cl₂N₂O₈

MW 472.26

InChIKey OKCAXNJLYBUZNS-FHQHGFQJNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.2467

PSA 139.91

MR 113.967

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.08961

PM7_Total_Energy_ev -5829.88073

PM7_Electronic_Energy_ev -47493.91803

PM7_Dipole_Debye 21.45553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.91

PM7_LUMO_Energy_ev 0.58

PM7_COSMO_Area_square_ang 404.6

PM7_COSMO_Volue_cubic_ang 511.37

PM7_Electron_Affinity_ev -0.58

PM7_Ionization_Energy_ev 4.91

PM7_Energy_Gap_ev 5.49

PM7_Global_Hardness_ev 2.745

PM7_Global_Softness_ev 0.36429872495446264

PM7_Chemical_Potential_ev -2.165

PM7_Electronigativity_ev 2.165

PM7_Back_Donation_Energy_ev -0.68625

PM7_Electrophilicity_ev 0.8537750455373406

OPENEYE_Name 2-[2-[2-[4-chloro-2-[(2-chloro-4-nitro-phenyl)carbamoyl]phenoxy]ethoxy]ethoxy]acetate

SMILES c1cc(cc(c1NC(=O)c2cc(ccc2OCCOCCOCC(=O)[O-])Cl)Cl)N(=O)=O

Canonical_SMILES OC(=O)COCCOCCOc1ccc(cc1C(=O)Nc1ccc(cc1Cl)N(=O)=O)Cl

InChI 1/C19H18Cl2N2O8/c20-12-1-4-17(31-8-7-29-5-6-30-11-18(24)25)14(9-12)19(26)22-16-3-2-13(23(27)28)10-15(16)21/h1-4,9-10H,5-8,11H2,(H,22,26)(H,24,25)/p-1/fC19H17Cl2N2O8/h22H/q-1

InChI_3D 1S/C19H18Cl2N2O8/c20-12-1-4-17(31-8-7-29-5-6-30-11-18(24)25)14(9-12)19(26)22-16-3-2-13(23(27)28)10-15(16)21/h1-4,9-10H,5-8,11H2,(H,22,26)(H,24,25)

AuxInfo 1/1/N:4,2,1,3,19,17,18,16,5,6,15,11,9,7,12,8,10,14,13,30,31,20,21,24,26,23,22,25,29,28,27/E:(24,25)(27,28)/F:m/E:m/CRV:23.5/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOOO-OOOClClHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;s14;;;s16;s17;s8s13;s9;d21;d13;d14;d21;s14;s10s16;s15s17;s18s19;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;;-5.202,1.9874,0;-5.2064,2.9926,0;-3.4715,3.0002,0;.8675,1.5027,0;-3.467,1.995,0;-.8675,1.5027,0;.8675,.4975,0;-4.3323,1.4937,0;-4.3412,3.5041,0;0,2.0104,0;-2.5995,1.4976,0;-11.2385,-3.5367,0;-10.3747,-3.0329,0;-5.1918,-.0101,0;-8.647,-2.0253,0;-6.0556,-.5139,0;-7.7832,-1.5215,0;-1.735,2.0001,0;1.7328,-.0038,0;2.5995,.495,0;-2.5966,.4976,0;-11.2341,-4.5367,0;1.7313,-1.0038,0;-12.1067,-3.0405,0;-4.3279,.4937,0;-9.5108,-2.5291,0;-6.9194,-1.0177,0;-4.3456,4.5041,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-5.6336,1.7349,0;-5.6413,3.2394,0;-3.0388,3.2509,0;1.3012,1.7514,0;-10.1228,-3.4648,0;-10.6266,-2.601,0;-4.9399,-.442,0;-5.4437,.4218,0;-8.8989,-1.5934,0;-8.3951,-2.4572,0;-6.3075,-.082,0;-5.8037,-.9458,0;-7.5313,-1.9534,0;-8.0351,-1.0896,0;-1.7365,2.5001,0;

Duplicates CHEMBL5195966_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195966_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195966_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195966_t1.sdf

Formula	C₁₉H₁₇Cl₂N₂O₈
MW	472.26
InChIKey	OKCAXNJLYBUZNS-FHQHGFQJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.2467
PSA	139.91
MR	113.967
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.08961
PM7_Total_Energy_ev	-5829.88073
PM7_Electronic_Energy_ev	-47493.91803
PM7_Dipole_Debye	21.45553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.91
PM7_LUMO_Energy_ev	0.58
PM7_COSMO_Area_square_ang	404.6
PM7_COSMO_Volue_cubic_ang	511.37
PM7_Electron_Affinity_ev	-0.58
PM7_Ionization_Energy_ev	4.91
PM7_Energy_Gap_ev	5.49
PM7_Global_Hardness_ev	2.745
PM7_Global_Softness_ev	0.36429872495446264
PM7_Chemical_Potential_ev	-2.165
PM7_Electronigativity_ev	2.165
PM7_Back_Donation_Energy_ev	-0.68625
PM7_Electrophilicity_ev	0.8537750455373406
OPENEYE_Name	2-[2-[2-[4-chloro-2-[(2-chloro-4-nitro-phenyl)carbamoyl]phenoxy]ethoxy]ethoxy]acetate
SMILES	c1cc(cc(c1NC(=O)c2cc(ccc2OCCOCCOCC(=O)[O-])Cl)Cl)N(=O)=O
Canonical_SMILES	OC(=O)COCCOCCOc1ccc(cc1C(=O)Nc1ccc(cc1Cl)N(=O)=O)Cl
InChI	1/C19H18Cl2N2O8/c20-12-1-4-17(31-8-7-29-5-6-30-11-18(24)25)14(9-12)19(26)22-16-3-2-13(23(27)28)10-15(16)21/h1-4,9-10H,5-8,11H2,(H,22,26)(H,24,25)/p-1/fC19H17Cl2N2O8/h22H/q-1
InChI_3D	1S/C19H18Cl2N2O8/c20-12-1-4-17(31-8-7-29-5-6-30-11-18(24)25)14(9-12)19(26)22-16-3-2-13(23(27)28)10-15(16)21/h1-4,9-10H,5-8,11H2,(H,22,26)(H,24,25)
AuxInfo	1/1/N:4,2,1,3,19,17,18,16,5,6,15,11,9,7,12,8,10,14,13,30,31,20,21,24,26,23,22,25,29,28,27/E:(24,25)(27,28)/F:m/E:m/CRV:23.5/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOOO-OOOClClHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;s14;;;s16;s17;s8s13;s9;d21;d13;d14;d21;s14;s10s16;s15s17;s18s19;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;;-5.202,1.9874,0;-5.2064,2.9926,0;-3.4715,3.0002,0;.8675,1.5027,0;-3.467,1.995,0;-.8675,1.5027,0;.8675,.4975,0;-4.3323,1.4937,0;-4.3412,3.5041,0;0,2.0104,0;-2.5995,1.4976,0;-11.2385,-3.5367,0;-10.3747,-3.0329,0;-5.1918,-.0101,0;-8.647,-2.0253,0;-6.0556,-.5139,0;-7.7832,-1.5215,0;-1.735,2.0001,0;1.7328,-.0038,0;2.5995,.495,0;-2.5966,.4976,0;-11.2341,-4.5367,0;1.7313,-1.0038,0;-12.1067,-3.0405,0;-4.3279,.4937,0;-9.5108,-2.5291,0;-6.9194,-1.0177,0;-4.3456,4.5041,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-5.6336,1.7349,0;-5.6413,3.2394,0;-3.0388,3.2509,0;1.3012,1.7514,0;-10.1228,-3.4648,0;-10.6266,-2.601,0;-4.9399,-.442,0;-5.4437,.4218,0;-8.8989,-1.5934,0;-8.3951,-2.4572,0;-6.3075,-.082,0;-5.8037,-.9458,0;-7.5313,-1.9534,0;-8.0351,-1.0896,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5195966_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195966_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195966_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195966_t1.sdf