CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191256_s0_t1 (2533552)

Formula C₂₆H₂₂Cl₂N₃O₂

MW 479.38

InChIKey JPJWHCNGSBCZMI-CJIXSPMINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.67

logP 7.0799

PSA 68.01

MR 132.358

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.14029

PM7_Total_Energy_ev -5173.91111

PM7_Electronic_Energy_ev -49455.06784

PM7_Dipole_Debye 10.63971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.883

PM7_LUMO_Energy_ev 2.017

PM7_COSMO_Area_square_ang 408.8

PM7_COSMO_Volue_cubic_ang 553.36

PM7_Electron_Affinity_ev -2.017

PM7_Ionization_Energy_ev 4.883

PM7_Energy_Gap_ev 6.9

PM7_Global_Hardness_ev 3.45

PM7_Global_Softness_ev 0.2898550724637681

PM7_Chemical_Potential_ev -1.433

PM7_Electronigativity_ev 1.433

PM7_Back_Donation_Energy_ev -0.8625

PM7_Electrophilicity_ev 0.2976071014492754

OPENEYE_Name (2~{S})-2-[2-[1-[(1~{R})-1-(2,6-dichloro-3-cyclopropyl-phenyl)ethyl]imidazo[4,5-c]pyridin-6-yl]phenyl]propanoate

SMILES c1ccc(c(c1)c2cc3c(cn2)ncn3C(c4c(ccc(c4Cl)C5CC5)Cl)C)C(C(=O)[O-])C

Canonical_SMILES C[C@@H](c1ccccc1c1ncc2c(c1)n(cn2)[C@@H](c1c(Cl)ccc(c1Cl)C1CC1)C)C(=O)O

InChI 1/C26H23Cl2N3O2/c1-14(26(32)33)17-5-3-4-6-19(17)21-11-23-22(12-29-21)30-13-31(23)15(2)24-20(27)10-9-18(25(24)28)16-7-8-16/h3-6,9-16H,7-8H2,1-2H3,(H,32,33)/p-1/fC26H22Cl2N3O2/q-1

InChI_3D 1S/C26H23Cl2N3O2/c1-14(26(32)33)17-5-3-4-6-19(17)21-11-23-22(12-29-21)30-13-31(23)15(2)24-20(27)10-9-18(25(24)28)16-7-8-16/h3-6,9-16H,7-8H2,1-2H3,(H,32,33)/t14-,15+/m0/s1

AuxInfo 1/1/N:23,24,2,1,5,3,20,21,4,6,13,14,15,25,26,22,9,8,7,11,16,18,17,10,12,19,32,33,27,28,29,30,31/E:(7,8)(32,33)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOO-ClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;d5s7;;s6d10;d8s10;;;;s7d13;s13;s14d17;;;s20;s8s20s21;;;s9s19s23;s10s24;d14s16;d15s18;s15s17s26;d19;s19;s11;s12;s1;s2;s3;s4;s5;s6;s14;s15;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s13;/rC:-1.7349,2.0002,0;-2.6024,1.5027,0;-.8674,1.5027,0;4.1549,4.8361,0;-2.6025,.4975,0;3.1779,4.6225,0;-.8675,.4975,0;4.8297,4.0911,0;-1.735,-.0102,0;3.5437,2.9264,0;2.8689,3.6714,0;4.5275,3.1324,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;;1.736,0,0;1.736,-1.0071,0;-1.7351,-2.7602,0;6.9207,3.5385,0;7.532,4.3299,0;6.5392,4.465,0;-2.7351,-1.7601,0;3.9539,.953,0;-1.7351,-1.7602,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;-2.6012,-3.2602,0;-.8691,-3.2602,0;1.8911,3.4621,0;5.1988,2.3912,0;-1.7349,2.5002,0;-3.0351,1.7534,0;-.4348,1.7533,0;4.3073,5.3123,0;-3.0362,.2488,0;2.8423,4.9931,0;.8677,-2.0037,0;3.7858,-.5036,0;7.2574,3.1689,0;6.4983,3.2709,0;7.6842,4.8062,0;7.9747,4.0974,0;6.5192,4.9646,0;-2.735,-1.2601,0;-2.7351,-2.2601,0;-3.2351,-1.7601,0;4.1084,1.4285,0;3.7994,.4775,0;4.4294,.7985,0;-1.2351,-1.7602,0;2.5273,1.4166,0;.868,1.0079,0;

Duplicates CHEMBL5191256_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191256_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191256_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191256_s0_t1.sdf

Formula	C₂₆H₂₂Cl₂N₃O₂
MW	479.38
InChIKey	JPJWHCNGSBCZMI-CJIXSPMINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.67
logP	7.0799
PSA	68.01
MR	132.358
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.14029
PM7_Total_Energy_ev	-5173.91111
PM7_Electronic_Energy_ev	-49455.06784
PM7_Dipole_Debye	10.63971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.883
PM7_LUMO_Energy_ev	2.017
PM7_COSMO_Area_square_ang	408.8
PM7_COSMO_Volue_cubic_ang	553.36
PM7_Electron_Affinity_ev	-2.017
PM7_Ionization_Energy_ev	4.883
PM7_Energy_Gap_ev	6.9
PM7_Global_Hardness_ev	3.45
PM7_Global_Softness_ev	0.2898550724637681
PM7_Chemical_Potential_ev	-1.433
PM7_Electronigativity_ev	1.433
PM7_Back_Donation_Energy_ev	-0.8625
PM7_Electrophilicity_ev	0.2976071014492754
OPENEYE_Name	(2~{S})-2-[2-[1-[(1~{R})-1-(2,6-dichloro-3-cyclopropyl-phenyl)ethyl]imidazo[4,5-c]pyridin-6-yl]phenyl]propanoate
SMILES	c1ccc(c(c1)c2cc3c(cn2)ncn3C(c4c(ccc(c4Cl)C5CC5)Cl)C)C(C(=O)[O-])C
Canonical_SMILES	C[C@@H](c1ccccc1c1ncc2c(c1)n(cn2)[C@@H](c1c(Cl)ccc(c1Cl)C1CC1)C)C(=O)O
InChI	1/C26H23Cl2N3O2/c1-14(26(32)33)17-5-3-4-6-19(17)21-11-23-22(12-29-21)30-13-31(23)15(2)24-20(27)10-9-18(25(24)28)16-7-8-16/h3-6,9-16H,7-8H2,1-2H3,(H,32,33)/p-1/fC26H22Cl2N3O2/q-1
InChI_3D	1S/C26H23Cl2N3O2/c1-14(26(32)33)17-5-3-4-6-19(17)21-11-23-22(12-29-21)30-13-31(23)15(2)24-20(27)10-9-18(25(24)28)16-7-8-16/h3-6,9-16H,7-8H2,1-2H3,(H,32,33)/t14-,15+/m0/s1
AuxInfo	1/1/N:23,24,2,1,5,3,20,21,4,6,13,14,15,25,26,22,9,8,7,11,16,18,17,10,12,19,32,33,27,28,29,30,31/E:(7,8)(32,33)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOO-ClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;d5s7;;s6d10;d8s10;;;;s7d13;s13;s14d17;;;s20;s8s20s21;;;s9s19s23;s10s24;d14s16;d15s18;s15s17s26;d19;s19;s11;s12;s1;s2;s3;s4;s5;s6;s14;s15;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s13;/rC:-1.7349,2.0002,0;-2.6024,1.5027,0;-.8674,1.5027,0;4.1549,4.8361,0;-2.6025,.4975,0;3.1779,4.6225,0;-.8675,.4975,0;4.8297,4.0911,0;-1.735,-.0102,0;3.5437,2.9264,0;2.8689,3.6714,0;4.5275,3.1324,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;;1.736,0,0;1.736,-1.0071,0;-1.7351,-2.7602,0;6.9207,3.5385,0;7.532,4.3299,0;6.5392,4.465,0;-2.7351,-1.7601,0;3.9539,.953,0;-1.7351,-1.7602,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;-2.6012,-3.2602,0;-.8691,-3.2602,0;1.8911,3.4621,0;5.1988,2.3912,0;-1.7349,2.5002,0;-3.0351,1.7534,0;-.4348,1.7533,0;4.3073,5.3123,0;-3.0362,.2488,0;2.8423,4.9931,0;.8677,-2.0037,0;3.7858,-.5036,0;7.2574,3.1689,0;6.4983,3.2709,0;7.6842,4.8062,0;7.9747,4.0974,0;6.5192,4.9646,0;-2.735,-1.2601,0;-2.7351,-2.2601,0;-3.2351,-1.7601,0;4.1084,1.4285,0;3.7994,.4775,0;4.4294,.7985,0;-1.2351,-1.7602,0;2.5273,1.4166,0;.868,1.0079,0;
Duplicates	CHEMBL5191256_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191256_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191256_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191256_s0_t1.sdf