CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108709_p0 (9329)

Formula C₂₂H₁₉ClFN₃O₂

MW 411.86

InChIKey MCTILYQGJNAZGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 4.2541

PSA 56.48

MR 113.327

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.88915

PM7_Total_Energy_ev -4839.31288

PM7_Electronic_Energy_ev -39578.14008

PM7_Dipole_Debye 5.51384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 402.7

PM7_COSMO_Volue_cubic_ang 469.12

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -5.235

PM7_Electronigativity_ev 5.235

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 3.409458198556855

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

SMILES c1ccc(c(c1)C2=NC(c3cnc(n3-c4c2cc(cc4)Cl)C)CCC(=O)OC)F

Canonical_SMILES COC(=O)CC[C@H]1N=C(c2c(n3c1cnc3C)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

InChI_3D 1S/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/t18-/m1/s1

AuxInfo 1/0/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/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL108709_p0;CHEMBL320728_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108709_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108709_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108709_p0.sdf

Formula	C₂₂H₁₉ClFN₃O₂
MW	411.86
InChIKey	MCTILYQGJNAZGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	4.2541
PSA	56.48
MR	113.327
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.88915
PM7_Total_Energy_ev	-4839.31288
PM7_Electronic_Energy_ev	-39578.14008
PM7_Dipole_Debye	5.51384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	402.7
PM7_COSMO_Volue_cubic_ang	469.12
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-5.235
PM7_Electronigativity_ev	5.235
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	3.409458198556855
OPENEYE_Name	methyl 3-[(4~{R})-8-chloro-6-(2-fluorophenyl)-1-methyl-4~{H}-imidazo[1,5-a][1,4]benzodiazepin-4-yl]propanoate
SMILES	c1ccc(c(c1)C2=NC(c3cnc(n3-c4c2cc(cc4)Cl)C)CCC(=O)OC)F
Canonical_SMILES	COC(=O)CC[C@H]1N=C(c2c(n3c1cnc3C)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
InChI_3D	1S/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/t18-/m1/s1
AuxInfo	1/0/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/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL108709_p0;CHEMBL320728_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108709_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108709_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108709_p0.sdf