CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108709_p7 (9330)

Formula C₂₂H₂₀ClFN₃O₂

MW 412.87

InChIKey MCTILYQGJNAZGL-WFIJUDAQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 4.4683

PSA 59.38

MR 114.29

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.30909

PM7_Total_Energy_ev -4846.51026

PM7_Electronic_Energy_ev -40003.33446

PM7_Dipole_Debye 13.39885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.362

PM7_LUMO_Energy_ev -4.67

PM7_COSMO_Area_square_ang 404.33

PM7_COSMO_Volue_cubic_ang 470.65

PM7_Electron_Affinity_ev 4.67

PM7_Ionization_Energy_ev 12.362

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -8.516

PM7_Electronigativity_ev 8.516

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 9.428270410816433

OPENEYE_Name methyl 3-[(4~{R})-8-chloro-6-(2-fluorophenyl)-1-methyl-4~{H}-imidazo[1,5-a][1,4]benzodiazepin-2-ium-4-yl]propanoate

SMILES c1ccc(c(c1)C2=NC(c3c[nH+]c(n3-c4c2cc(cc4)Cl)C)CCC(=O)OC)F

Canonical_SMILES COC(=O)CC[C@H]1N=C(c2c(n3c1c[nH]c3C)ccc(c2)Cl)c1ccccc1F

InChI 1/C22H19ClFN3O2/c1-13-25-12-20-18(8-10-21(28)29-2)26-22(15-5-3-4-6-17(15)24)16-11-14(23)7-9-19(16)27(13)20/h3-7,9,11-12,18H,8,10H2,1-2H3/p+1/fC22H20ClFN3O2/h25H/q+1

InChI_3D 1S/C22H20ClFN3O2/c1-13-25-12-20-18(8-10-21(28)29-2)26-22(15-5-3-4-6-17(15)24)16-11-14(23)7-9-19(16)27(13)20/h3-7,9,11-12,18,25H,8,10H2,1-2H3/t18-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,5,6,22,4,21,7,8,15,13,9,10,12,18,11,14,17,16,29,28,23,24,25,26,27/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCN+NNOOFClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s7;s4d10;d5s9;s6d7;d8;;s9s10;;s14;s15;;s17;s18s21;s8d15;d16s18;s11s14s15;d17;s17s20;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;2.8292,5.0242,0;-.8675,1.5027,0;1.8745,5.3218,0;1.3591,3.6682,0;5.5135,3.2342,0;.8675,1.5027,0;2.3138,3.3706,0;3.0489,4.0487,0;0,2.0104,0;1.1395,4.6438,0;4.5347,3.0292,0;4.7086,4.6379,0;2.3856,2.3732,0;4.4358,-1.6409,0;4.1666,2.0994,0;4.3498,6.3507,0;5.4073,-3.0749,0;4.364,-.6435,0;4.2923,.3539,0;5.6209,4.2284,0;3.2102,1.8075,0;4.0373,3.8967,0;3.6079,-2.2018,0;5.3355,-2.0775,0;0,3.0104,0;.1848,4.9414,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.1968,5.3632,0;-1.3012,1.7514,0;1.7647,5.8096,0;.9916,3.3292,0;5.8841,2.8986,0;4.6608,2.0234,0;4.8392,6.4532,0;3.8604,6.2482,0;4.2473,6.8401,0;5.906,-3.039,0;4.9086,-3.1108,0;5.4432,-3.5736,0;4.8628,-.6076,0;3.8653,-.6794,0;3.7935,.318,0;4.791,.3898,0;6.0547,4.4771,0;

Duplicates CHEMBL108709_p7;CHEMBL320728_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108709_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108709_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108709_p7.sdf

Formula	C₂₂H₂₀ClFN₃O₂
MW	412.87
InChIKey	MCTILYQGJNAZGL-WFIJUDAQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	4.4683
PSA	59.38
MR	114.29
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.30909
PM7_Total_Energy_ev	-4846.51026
PM7_Electronic_Energy_ev	-40003.33446
PM7_Dipole_Debye	13.39885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.362
PM7_LUMO_Energy_ev	-4.67
PM7_COSMO_Area_square_ang	404.33
PM7_COSMO_Volue_cubic_ang	470.65
PM7_Electron_Affinity_ev	4.67
PM7_Ionization_Energy_ev	12.362
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-8.516
PM7_Electronigativity_ev	8.516
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	9.428270410816433
OPENEYE_Name	methyl 3-[(4~{R})-8-chloro-6-(2-fluorophenyl)-1-methyl-4~{H}-imidazo[1,5-a][1,4]benzodiazepin-2-ium-4-yl]propanoate
SMILES	c1ccc(c(c1)C2=NC(c3c[nH+]c(n3-c4c2cc(cc4)Cl)C)CCC(=O)OC)F
Canonical_SMILES	COC(=O)CC[C@H]1N=C(c2c(n3c1c[nH]c3C)ccc(c2)Cl)c1ccccc1F
InChI	1/C22H19ClFN3O2/c1-13-25-12-20-18(8-10-21(28)29-2)26-22(15-5-3-4-6-17(15)24)16-11-14(23)7-9-19(16)27(13)20/h3-7,9,11-12,18H,8,10H2,1-2H3/p+1/fC22H20ClFN3O2/h25H/q+1
InChI_3D	1S/C22H20ClFN3O2/c1-13-25-12-20-18(8-10-21(28)29-2)26-22(15-5-3-4-6-17(15)24)16-11-14(23)7-9-19(16)27(13)20/h3-7,9,11-12,18,25H,8,10H2,1-2H3/t18-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,5,6,22,4,21,7,8,15,13,9,10,12,18,11,14,17,16,29,28,23,24,25,26,27/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCN+NNOOFClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s7;s4d10;d5s9;s6d7;d8;;s9s10;;s14;s15;;s17;s18s21;s8d15;d16s18;s11s14s15;d17;s17s20;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;2.8292,5.0242,0;-.8675,1.5027,0;1.8745,5.3218,0;1.3591,3.6682,0;5.5135,3.2342,0;.8675,1.5027,0;2.3138,3.3706,0;3.0489,4.0487,0;0,2.0104,0;1.1395,4.6438,0;4.5347,3.0292,0;4.7086,4.6379,0;2.3856,2.3732,0;4.4358,-1.6409,0;4.1666,2.0994,0;4.3498,6.3507,0;5.4073,-3.0749,0;4.364,-.6435,0;4.2923,.3539,0;5.6209,4.2284,0;3.2102,1.8075,0;4.0373,3.8967,0;3.6079,-2.2018,0;5.3355,-2.0775,0;0,3.0104,0;.1848,4.9414,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.1968,5.3632,0;-1.3012,1.7514,0;1.7647,5.8096,0;.9916,3.3292,0;5.8841,2.8986,0;4.6608,2.0234,0;4.8392,6.4532,0;3.8604,6.2482,0;4.2473,6.8401,0;5.906,-3.039,0;4.9086,-3.1108,0;5.4432,-3.5736,0;4.8628,-.6076,0;3.8653,-.6794,0;3.7935,.318,0;4.791,.3898,0;6.0547,4.4771,0;
Duplicates	CHEMBL108709_p7;CHEMBL320728_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108709_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108709_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108709_p7.sdf