CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186473_p7 (2528326)

Formula C₂₂H₂₂Cl₂N₃O₂

MW 431.34

InChIKey VZEIIDRXHZLNCH-HNDQGELRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 5.2757

PSA 59.05

MR 116.127

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.94154

PM7_Total_Energy_ev -4675.66364

PM7_Electronic_Energy_ev -41676.70681

PM7_Dipole_Debye 8.3942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.835

PM7_LUMO_Energy_ev -3.855

PM7_COSMO_Area_square_ang 372.56

PM7_COSMO_Volue_cubic_ang 502.56

PM7_Electron_Affinity_ev 3.855

PM7_Ionization_Energy_ev 11.835

PM7_Energy_Gap_ev 7.98

PM7_Global_Hardness_ev 3.99

PM7_Global_Softness_ev 0.2506265664160401

PM7_Chemical_Potential_ev -7.845

PM7_Electronigativity_ev 7.845

PM7_Back_Donation_Energy_ev -0.9975

PM7_Electrophilicity_ev 7.712283834586466

OPENEYE_Name 2-(3,4-dichlorophenyl)-~{N}-[[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-1-ium-2-yl)-2-methoxy-phenyl]methyl]acetamide

SMILES c1cc(c(cc1c2cn3c([nH+]2)CCC3)CNC(=O)Cc4ccc(c(c4)Cl)Cl)OC

Canonical_SMILES COc1ccc(cc1CNC(=O)Cc1ccc(c(c1)Cl)Cl)c1cn2c([nH]1)CCC2

InChI 1/C22H21Cl2N3O2/c1-29-20-7-5-15(19-13-27-8-2-3-21(27)26-19)11-16(20)12-25-22(28)10-14-4-6-17(23)18(24)9-14/h4-7,9,11,13H,2-3,8,10,12H2,1H3,(H,25,28)/p+1/fC22H22Cl2N3O2/h25-26H/q+1

InChI_3D 1S/C22H22Cl2N3O2/c1-29-20-7-5-15(19-13-27-8-2-3-21(27)26-19)11-16(20)12-25-22(28)10-14-4-6-17(23)18(24)9-14/h4-7,9,11,13,26H,2-3,8,10,12H2,1H3,(H,25,28)

AuxInfo 1/1/N:20,18,17,2,1,4,3,19,6,21,5,22,7,9,8,10,12,13,14,11,15,16,28,29,25,23,24,26,27/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCN+NNOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s5;s3d10;s4;s6d12;d7s8;;;s15;s17;s18;;s9s16;s10;s14d15;s7s15s19;s16s22;d16;s11s20;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s23;/rC:-1.5062,-.8524,0;-6.4484,4.41,0;-2.5113,-.8422,0;-6.9409,5.2804,0;-1.4887,.8825,0;-4.9358,5.2602,0;.5961,.8031,0;-.9999,.0101,0;-5.4485,4.3955,0;-2.4938,.8927,0;-3.0102,.0303,0;-6.4282,6.145,0;-5.4231,6.1393,0;;1.5339,-.5155,0;-4.4711,2.6506,0;2.4888,-.8311,0;3.084,-.0206,0;2.4969,.796,0;-4.5189,-.8206,0;-4.9598,3.5231,0;-2.9825,1.7651,0;.5797,-.8148,0;1.544,.4845,0;-3.4712,2.6376,0;-4.9823,1.7912,0;-4.0102,.0404,0;-6.9208,7.0153,0;-4.9131,6.9995,0;-1.2599,-1.2875,0;-6.7034,3.9799,0;-2.7644,-1.2735,0;-7.4409,5.2854,0;-1.2337,1.3126,0;-4.4359,5.2529,0;.4464,1.2802,0;2.9205,-1.0833,0;2.2831,-1.2868,0;3.4572,.3121,0;3.4539,-.357,0;2.2937,1.2529,0;2.9306,1.0448,0;-4.0884,-1.0749,0;-4.9494,-.5662,0;-4.7732,-1.251,0;-4.5236,3.7674,0;-5.396,3.2787,0;-3.4187,1.5208,0;-2.5463,2.0095,0;-3.2156,3.0673,0;.4204,-1.2887,0;

Duplicates CHEMBL5186473_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186473_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186473_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186473_p7.sdf

Formula	C₂₂H₂₂Cl₂N₃O₂
MW	431.34
InChIKey	VZEIIDRXHZLNCH-HNDQGELRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	5.2757
PSA	59.05
MR	116.127
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.94154
PM7_Total_Energy_ev	-4675.66364
PM7_Electronic_Energy_ev	-41676.70681
PM7_Dipole_Debye	8.3942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.835
PM7_LUMO_Energy_ev	-3.855
PM7_COSMO_Area_square_ang	372.56
PM7_COSMO_Volue_cubic_ang	502.56
PM7_Electron_Affinity_ev	3.855
PM7_Ionization_Energy_ev	11.835
PM7_Energy_Gap_ev	7.98
PM7_Global_Hardness_ev	3.99
PM7_Global_Softness_ev	0.2506265664160401
PM7_Chemical_Potential_ev	-7.845
PM7_Electronigativity_ev	7.845
PM7_Back_Donation_Energy_ev	-0.9975
PM7_Electrophilicity_ev	7.712283834586466
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-[[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-1-ium-2-yl)-2-methoxy-phenyl]methyl]acetamide
SMILES	c1cc(c(cc1c2cn3c([nH+]2)CCC3)CNC(=O)Cc4ccc(c(c4)Cl)Cl)OC
Canonical_SMILES	COc1ccc(cc1CNC(=O)Cc1ccc(c(c1)Cl)Cl)c1cn2c([nH]1)CCC2
InChI	1/C22H21Cl2N3O2/c1-29-20-7-5-15(19-13-27-8-2-3-21(27)26-19)11-16(20)12-25-22(28)10-14-4-6-17(23)18(24)9-14/h4-7,9,11,13H,2-3,8,10,12H2,1H3,(H,25,28)/p+1/fC22H22Cl2N3O2/h25-26H/q+1
InChI_3D	1S/C22H22Cl2N3O2/c1-29-20-7-5-15(19-13-27-8-2-3-21(27)26-19)11-16(20)12-25-22(28)10-14-4-6-17(23)18(24)9-14/h4-7,9,11,13,26H,2-3,8,10,12H2,1H3,(H,25,28)
AuxInfo	1/1/N:20,18,17,2,1,4,3,19,6,21,5,22,7,9,8,10,12,13,14,11,15,16,28,29,25,23,24,26,27/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCN+NNOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s5;s3d10;s4;s6d12;d7s8;;;s15;s17;s18;;s9s16;s10;s14d15;s7s15s19;s16s22;d16;s11s20;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s23;/rC:-1.5062,-.8524,0;-6.4484,4.41,0;-2.5113,-.8422,0;-6.9409,5.2804,0;-1.4887,.8825,0;-4.9358,5.2602,0;.5961,.8031,0;-.9999,.0101,0;-5.4485,4.3955,0;-2.4938,.8927,0;-3.0102,.0303,0;-6.4282,6.145,0;-5.4231,6.1393,0;;1.5339,-.5155,0;-4.4711,2.6506,0;2.4888,-.8311,0;3.084,-.0206,0;2.4969,.796,0;-4.5189,-.8206,0;-4.9598,3.5231,0;-2.9825,1.7651,0;.5797,-.8148,0;1.544,.4845,0;-3.4712,2.6376,0;-4.9823,1.7912,0;-4.0102,.0404,0;-6.9208,7.0153,0;-4.9131,6.9995,0;-1.2599,-1.2875,0;-6.7034,3.9799,0;-2.7644,-1.2735,0;-7.4409,5.2854,0;-1.2337,1.3126,0;-4.4359,5.2529,0;.4464,1.2802,0;2.9205,-1.0833,0;2.2831,-1.2868,0;3.4572,.3121,0;3.4539,-.357,0;2.2937,1.2529,0;2.9306,1.0448,0;-4.0884,-1.0749,0;-4.9494,-.5662,0;-4.7732,-1.251,0;-4.5236,3.7674,0;-5.396,3.2787,0;-3.4187,1.5208,0;-2.5463,2.0095,0;-3.2156,3.0673,0;.4204,-1.2887,0;
Duplicates	CHEMBL5186473_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186473_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186473_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186473_p7.sdf