CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108984 (9620)

Formula C₂₇H₃₄Cl₂N₂O₄

MW 521.48

InChIKey WJLOQNPINJLWDQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.41

logP 6.4262

PSA 59.08

MR 143.854

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.18683

PM7_Total_Energy_ev -5862.27412

PM7_Electronic_Energy_ev -58119.67001

PM7_Dipole_Debye 7.11222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 503.59

PM7_COSMO_Volue_cubic_ang 656.56

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.399

PM7_Global_Hardness_ev 4.1995

PM7_Global_Softness_ev 0.2381235861412073

PM7_Chemical_Potential_ev -4.9335

PM7_Electronigativity_ev 4.9335

PM7_Back_Donation_Energy_ev -1.049875

PM7_Electrophilicity_ev 2.8978952553875463

OPENEYE_Name 3-chloro-5-[1-[3-chloro-5-(dimethylcarbamoyl)-4-methoxy-phenyl]hept-1-enyl]-2-methoxy-~{N},~{N}-dimethyl-benzamide

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

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

InChI 1/C27H34Cl2N2O4/c1-8-9-10-11-12-19(17-13-20(26(32)30(2)3)24(34-6)22(28)15-17)18-14-21(27(33)31(4)5)25(35-7)23(29)16-18/h12-16H,8-11H2,1-7H3

InChI_3D 1S/C27H34Cl2N2O4/c1-8-9-10-11-12-19(17-13-20(26(32)30(2)3)24(34-6)22(28)15-17)18-14-21(27(33)31(4)5)25(35-7)23(29)16-18/h12-16H,8-11H2,1-7H3

AuxInfo 1/0/N:17,18,19,20,21,22,23,25,27,26,24,13,1,2,3,4,5,6,14,7,8,11,12,9,10,15,16,34,35,28,29,30,31,32,33/E:(2,3,4,5)(6,7)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;s5s6d13;s7;s8;;;;;;;;s13;s17;s24;s25s26;s15s18s19;s16s20s21;d15;d16;s9s22;s10s23;s11;s12;s1;s2;s3;s4;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;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;-4.7646,-3.7551,0;-3.2558,5.119,0;.8646,-1.5025,0;2.5966,-1.505,0;-3.9008,-5.2563,0;-5.6328,-5.2538,0;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;-4.7661,-4.7551,0;2.5995,.495,0;-5.6299,-3.2538,0;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;.6152,-1.0691,0;1.114,-1.9359,0;.4312,-1.7519,0;2.346,-1.9377,0;2.8473,-1.0724,0;3.0293,-1.7556,0;-4.1514,-5.689,0;-3.6502,-4.8237,0;-3.4681,-5.5069,0;-5.3835,-5.6872,0;-5.8822,-4.8204,0;-6.0662,-5.5032,0;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 CHEMBL108984

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108984.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108984.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108984.sdf

Formula	C₂₇H₃₄Cl₂N₂O₄
MW	521.48
InChIKey	WJLOQNPINJLWDQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.41
logP	6.4262
PSA	59.08
MR	143.854
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.18683
PM7_Total_Energy_ev	-5862.27412
PM7_Electronic_Energy_ev	-58119.67001
PM7_Dipole_Debye	7.11222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	503.59
PM7_COSMO_Volue_cubic_ang	656.56
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.399
PM7_Global_Hardness_ev	4.1995
PM7_Global_Softness_ev	0.2381235861412073
PM7_Chemical_Potential_ev	-4.9335
PM7_Electronigativity_ev	4.9335
PM7_Back_Donation_Energy_ev	-1.049875
PM7_Electrophilicity_ev	2.8978952553875463
OPENEYE_Name	3-chloro-5-[1-[3-chloro-5-(dimethylcarbamoyl)-4-methoxy-phenyl]hept-1-enyl]-2-methoxy-~{N},~{N}-dimethyl-benzamide
SMILES	c1c(cc(c(c1C(=O)N(C)C)OC)Cl)C(=CCCCCC)c2cc(c(c(c2)Cl)OC)C(=O)N(C)C
Canonical_SMILES	CCCCCC=C(c1cc(Cl)c(c(c1)C(=O)N(C)C)OC)c1cc(Cl)c(c(c1)C(=O)N(C)C)OC
InChI	1/C27H34Cl2N2O4/c1-8-9-10-11-12-19(17-13-20(26(32)30(2)3)24(34-6)22(28)15-17)18-14-21(27(33)31(4)5)25(35-7)23(29)16-18/h12-16H,8-11H2,1-7H3
InChI_3D	1S/C27H34Cl2N2O4/c1-8-9-10-11-12-19(17-13-20(26(32)30(2)3)24(34-6)22(28)15-17)18-14-21(27(33)31(4)5)25(35-7)23(29)16-18/h12-16H,8-11H2,1-7H3
AuxInfo	1/0/N:17,18,19,20,21,22,23,25,27,26,24,13,1,2,3,4,5,6,14,7,8,11,12,9,10,15,16,34,35,28,29,30,31,32,33/E:(2,3,4,5)(6,7)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;s5s6d13;s7;s8;;;;;;;;s13;s17;s24;s25s26;s15s18s19;s16s20s21;d15;d16;s9s22;s10s23;s11;s12;s1;s2;s3;s4;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;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;-4.7646,-3.7551,0;-3.2558,5.119,0;.8646,-1.5025,0;2.5966,-1.505,0;-3.9008,-5.2563,0;-5.6328,-5.2538,0;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;-4.7661,-4.7551,0;2.5995,.495,0;-5.6299,-3.2538,0;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;.6152,-1.0691,0;1.114,-1.9359,0;.4312,-1.7519,0;2.346,-1.9377,0;2.8473,-1.0724,0;3.0293,-1.7556,0;-4.1514,-5.689,0;-3.6502,-4.8237,0;-3.4681,-5.5069,0;-5.3835,-5.6872,0;-5.8822,-4.8204,0;-6.0662,-5.5032,0;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	CHEMBL108984
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108984.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108984.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108984.sdf