CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108112 (8678)

Formula C₂₅H₂₈Cl₂O₄

MW 463.4

InChIKey ZHQXADGUANSECR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.12

logP 7.4278

PSA 52.6

MR 128.448

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.38994

PM7_Total_Energy_ev -5163.03527

PM7_Electronic_Energy_ev -45935.17251

PM7_Dipole_Debye 6.00638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 461.61

PM7_COSMO_Volue_cubic_ang 562.08

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -5.2625

PM7_Electronigativity_ev 5.2625

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 3.196803214821655

OPENEYE_Name 1-[5-[1-(3-acetyl-5-chloro-4-methoxy-phenyl)hept-1-enyl]-3-chloro-2-methoxy-phenyl]ethanone

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

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

InChI 1/C25H28Cl2O4/c1-6-7-8-9-10-19(17-11-20(15(2)28)24(30-4)22(26)13-17)18-12-21(16(3)29)25(31-5)23(27)14-18/h10-14H,6-9H2,1-5H3

InChI_3D 1S/C25H28Cl2O4/c1-6-7-8-9-10-19(17-11-20(15(2)28)24(30-4)22(26)13-17)18-12-21(16(3)29)25(31-5)23(27)14-18/h10-14H,6-9H2,1-5H3

AuxInfo 1/0/N:19,17,18,20,21,23,25,24,22,13,1,2,3,4,15,16,5,6,14,7,8,11,12,9,10,30,31,26,27,28,29/E:(2,3)(4,5)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;s5s6d13;s7;s8;s15;s16;;;;s13;s19;s22;s23s24;d15;d16;s9s20;s10s21;s11;s12;s1;s2;s3;s4;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/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;1.7313,-1.0038,0;-4.9799,-2.8797,0;-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;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;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-4.7292,-2.4471,0;-5.2305,-3.3124,0;-5.4125,-2.6291,0;-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;

Duplicates CHEMBL108112

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108112.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108112.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108112.sdf

Formula	C₂₅H₂₈Cl₂O₄
MW	463.4
InChIKey	ZHQXADGUANSECR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.12
logP	7.4278
PSA	52.6
MR	128.448
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.38994
PM7_Total_Energy_ev	-5163.03527
PM7_Electronic_Energy_ev	-45935.17251
PM7_Dipole_Debye	6.00638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	461.61
PM7_COSMO_Volue_cubic_ang	562.08
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-5.2625
PM7_Electronigativity_ev	5.2625
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	3.196803214821655
OPENEYE_Name	1-[5-[1-(3-acetyl-5-chloro-4-methoxy-phenyl)hept-1-enyl]-3-chloro-2-methoxy-phenyl]ethanone
SMILES	c1c(cc(c(c1C(=O)C)OC)Cl)C(=CCCCCC)c2cc(c(c(c2)Cl)OC)C(=O)C
Canonical_SMILES	CCCCCC=C(c1cc(Cl)c(c(c1)C(=O)C)OC)c1cc(Cl)c(c(c1)C(=O)C)OC
InChI	1/C25H28Cl2O4/c1-6-7-8-9-10-19(17-11-20(15(2)28)24(30-4)22(26)13-17)18-12-21(16(3)29)25(31-5)23(27)14-18/h10-14H,6-9H2,1-5H3
InChI_3D	1S/C25H28Cl2O4/c1-6-7-8-9-10-19(17-11-20(15(2)28)24(30-4)22(26)13-17)18-12-21(16(3)29)25(31-5)23(27)14-18/h10-14H,6-9H2,1-5H3
AuxInfo	1/0/N:19,17,18,20,21,23,25,24,22,13,1,2,3,4,15,16,5,6,14,7,8,11,12,9,10,30,31,26,27,28,29/E:(2,3)(4,5)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;s5s6d13;s7;s8;s15;s16;;;;s13;s19;s22;s23s24;d15;d16;s9s20;s10s21;s11;s12;s1;s2;s3;s4;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/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;1.7313,-1.0038,0;-4.9799,-2.8797,0;-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;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;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-4.7292,-2.4471,0;-5.2305,-3.3124,0;-5.4125,-2.6291,0;-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;
Duplicates	CHEMBL108112
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108112.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108112.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108112.sdf