CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111622 (12674)

Formula C₂₃H₂₄Cl₂O₆

MW 467.35

InChIKey MVNYDEATMCUSMB-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.41

logP 6.419

PSA 93.06

MR 121.978

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.39751

PM7_Total_Energy_ev -5454.47434

PM7_Electronic_Energy_ev -46313.65975

PM7_Dipole_Debye 3.75257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.751

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 451.86

PM7_COSMO_Volue_cubic_ang 538.35

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 9.751

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -5.437

PM7_Electronigativity_ev 5.437

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 3.4261670143718126

OPENEYE_Name 5-[1-(3-carboxy-5-chloro-4-methoxy-phenyl)hept-1-enyl]-3-chloro-2-methoxy-benzoic acid

SMILES c1c(cc(c(c1C(=O)O)OC)Cl)C(=CCCCCC)c2cc(c(c(c2)Cl)OC)C(=O)O

Canonical_SMILES CCCCCC=C(c1cc(Cl)c(c(c1)C(=O)O)OC)c1cc(Cl)c(c(c1)C(=O)O)OC

InChI 1/C23H24Cl2O6/c1-4-5-6-7-8-15(13-9-16(22(26)27)20(30-2)18(24)11-13)14-10-17(23(28)29)21(31-3)19(25)12-14/h8-12H,4-7H2,1-3H3,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C23H24Cl2O6/c1-4-5-6-7-8-15(13-9-16(22(26)27)20(30-2)18(24)11-13)14-10-17(23(28)29)21(31-3)19(25)12-14/h8-12H,4-7H2,1-3H3,(H,26,27)(H,28,29)

AuxInfo 1/1/N:17,18,19,21,23,22,20,13,1,2,3,4,5,6,14,7,8,11,12,9,10,15,16,30,31,24,26,25,27,28,29/E:(2,3)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27,28,29)(30,31)/gE:(1,2)/F:17,18,19,21,23,22,20,13,1,2,3,4,5,6,14,7,8,11,12,9,10,15,16,30,31,26,24,27,25,28,29/E:(2,3)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,28)(27,29)(30,31)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;s5s6d13;s7;s8;;;;s13;s17;s20;s21s22;d15;d16;s15;s16;s9s18;s10s19;s11;s12;s1;s2;s3;s4;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;/rC:;-3.2449,-1.8822,0;-.8675,1.5027,0;-1.5098,-1.8823,0;-.8675,.4975,0;-2.3803,-1.3797,0;.8675,.4975,0;-3.2478,-2.8823,0;.8675,1.5027,0;-2.3773,-3.3849,0;0,2.0104,0;-1.5039,-2.8874,0;-3.2485,.119,0;-2.3818,-.3797,0;1.7328,-.0038,0;-4.1146,-3.381,0;-3.2558,5.119,0;1.7379,3.0001,0;-1.5157,-4.8874,0;-3.25,1.119,0;-3.2543,4.119,0;-3.2514,2.119,0;-3.2529,3.119,0;1.7313,-1.0038,0;-4.9799,-2.8797,0;2.5995,.495,0;-4.116,-4.381,0;1.735,2.0001,0;-2.3802,-4.3848,0;0,3.0104,0;-.6378,-3.3874,0;0,-.5,0;-3.6779,-1.6322,0;-1.3012,1.7514,0;-1.0775,-1.631,0;-3.6812,-.1316,0;-2.7558,5.1198,0;-3.7558,5.1183,0;-3.2565,5.619,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.2644,-4.4551,0;-1.767,-5.3197,0;-1.0834,-5.1387,0;-2.75,1.1198,0;-3.75,1.1183,0;-3.7543,4.1183,0;-2.7543,4.1198,0;-2.7514,2.1198,0;-3.7514,2.1183,0;-3.7529,3.1183,0;-2.7529,3.1198,0;3.0322,.2444,0;-4.5494,-4.6304,0;

Duplicates CHEMBL111622

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111622.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111622.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111622.sdf

Formula	C₂₃H₂₄Cl₂O₆
MW	467.35
InChIKey	MVNYDEATMCUSMB-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.41
logP	6.419
PSA	93.06
MR	121.978
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.39751
PM7_Total_Energy_ev	-5454.47434
PM7_Electronic_Energy_ev	-46313.65975
PM7_Dipole_Debye	3.75257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.751
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	451.86
PM7_COSMO_Volue_cubic_ang	538.35
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	9.751
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-5.437
PM7_Electronigativity_ev	5.437
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	3.4261670143718126
OPENEYE_Name	5-[1-(3-carboxy-5-chloro-4-methoxy-phenyl)hept-1-enyl]-3-chloro-2-methoxy-benzoic acid
SMILES	c1c(cc(c(c1C(=O)O)OC)Cl)C(=CCCCCC)c2cc(c(c(c2)Cl)OC)C(=O)O
Canonical_SMILES	CCCCCC=C(c1cc(Cl)c(c(c1)C(=O)O)OC)c1cc(Cl)c(c(c1)C(=O)O)OC
InChI	1/C23H24Cl2O6/c1-4-5-6-7-8-15(13-9-16(22(26)27)20(30-2)18(24)11-13)14-10-17(23(28)29)21(31-3)19(25)12-14/h8-12H,4-7H2,1-3H3,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C23H24Cl2O6/c1-4-5-6-7-8-15(13-9-16(22(26)27)20(30-2)18(24)11-13)14-10-17(23(28)29)21(31-3)19(25)12-14/h8-12H,4-7H2,1-3H3,(H,26,27)(H,28,29)
AuxInfo	1/1/N:17,18,19,21,23,22,20,13,1,2,3,4,5,6,14,7,8,11,12,9,10,15,16,30,31,24,26,25,27,28,29/E:(2,3)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27,28,29)(30,31)/gE:(1,2)/F:17,18,19,21,23,22,20,13,1,2,3,4,5,6,14,7,8,11,12,9,10,15,16,30,31,26,24,27,25,28,29/E:(2,3)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,28)(27,29)(30,31)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;s5s6d13;s7;s8;;;;s13;s17;s20;s21s22;d15;d16;s15;s16;s9s18;s10s19;s11;s12;s1;s2;s3;s4;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;/rC:;-3.2449,-1.8822,0;-.8675,1.5027,0;-1.5098,-1.8823,0;-.8675,.4975,0;-2.3803,-1.3797,0;.8675,.4975,0;-3.2478,-2.8823,0;.8675,1.5027,0;-2.3773,-3.3849,0;0,2.0104,0;-1.5039,-2.8874,0;-3.2485,.119,0;-2.3818,-.3797,0;1.7328,-.0038,0;-4.1146,-3.381,0;-3.2558,5.119,0;1.7379,3.0001,0;-1.5157,-4.8874,0;-3.25,1.119,0;-3.2543,4.119,0;-3.2514,2.119,0;-3.2529,3.119,0;1.7313,-1.0038,0;-4.9799,-2.8797,0;2.5995,.495,0;-4.116,-4.381,0;1.735,2.0001,0;-2.3802,-4.3848,0;0,3.0104,0;-.6378,-3.3874,0;0,-.5,0;-3.6779,-1.6322,0;-1.3012,1.7514,0;-1.0775,-1.631,0;-3.6812,-.1316,0;-2.7558,5.1198,0;-3.7558,5.1183,0;-3.2565,5.619,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.2644,-4.4551,0;-1.767,-5.3197,0;-1.0834,-5.1387,0;-2.75,1.1198,0;-3.75,1.1183,0;-3.7543,4.1183,0;-2.7543,4.1198,0;-2.7514,2.1198,0;-3.7514,2.1183,0;-3.7529,3.1183,0;-2.7529,3.1198,0;3.0322,.2444,0;-4.5494,-4.6304,0;
Duplicates	CHEMBL111622
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111622.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111622.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111622.sdf