CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111633 (12692)

Formula C₂₁H₁₇ClFN₃O₂

MW 397.84

InChIKey SWYFQJGWUBNZHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

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 4.27

logP 3.9457

PSA 56.48

MR 108.361

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.32197

PM7_Total_Energy_ev -4689.14798

PM7_Electronic_Energy_ev -37044.83664

PM7_Dipole_Debye 5.97657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.499

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 388.27

PM7_COSMO_Volue_cubic_ang 446.35

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 9.499

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -5.401

PM7_Electronigativity_ev 5.401

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 3.5591509272816007

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

SMILES c1ccc(c(c1)C2=NC(c3nccn3-c4c2cc(cc4)Cl)CCC(=O)OC)F

Canonical_SMILES COC(=O)CC[C@@H]1N=C(c2c(n3c1ncc3)ccc(c2)Cl)c1ccccc1F

InChI 1/C21H17ClFN3O2/c1-28-19(27)9-7-17-21-24-10-11-26(21)18-8-6-13(22)12-15(18)20(25-17)14-4-2-3-5-16(14)23/h2-6,8,10-12,17H,7,9H2,1H3

InChI_3D 1S/C21H17ClFN3O2/c1-28-19(27)9-7-17-21-24-10-11-26(21)18-8-6-13(22)12-15(18)20(25-17)14-4-2-3-5-16(14)23/h2-6,8,10-12,17H,7,9H2,1H3/t17-/m0/s1

AuxInfo 1/0/N:19,1,2,3,5,6,21,4,20,8,9,7,14,10,11,13,18,12,17,16,15,28,27,22,23,24,25,26/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d8;d3;s7;s4d11;d5s10;s6d7;;s10s11;;s15;;s17;s18s20;s8d15;d16s18;s9s12s15;d17;s17s19;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;4.8977,1.4171,0;-.8675,1.5027,0;4.6723,.4428,0;2.9848,.8332,0;5.6209,4.2284,0;5.5135,3.2342,0;.8675,1.5027,0;3.2102,1.8075,0;4.1666,2.0994,0;0,2.0104,0;3.7158,.1509,0;4.0373,3.8967,0;2.3856,2.3732,0;4.1531,6.838,0;3.0489,4.0487,0;5.5105,7.9139,0;3.7851,5.9082,0;3.417,4.9784,0;4.7086,4.6379,0;2.3138,3.3706,0;4.5347,3.0292,0;3.532,7.6217,0;5.1424,6.9842,0;0,3.0104,0;3.4904,-.8234,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.3759,1.563,0;-1.3012,1.7514,0;5.0378,.1016,0;2.5066,.6872,0;6.0547,4.4772,0;5.8841,2.8986,0;2.6366,4.3315,0;5.9754,7.7299,0;5.0456,8.098,0;5.6945,8.3788,0;3.3202,6.0923,0;4.25,5.7242,0;3.8819,4.7944,0;2.9521,5.1625,0;

Duplicates CHEMBL111633

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111633.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111633.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111633.sdf

Formula	C₂₁H₁₇ClFN₃O₂
MW	397.84
InChIKey	SWYFQJGWUBNZHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
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	4.27
logP	3.9457
PSA	56.48
MR	108.361
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.32197
PM7_Total_Energy_ev	-4689.14798
PM7_Electronic_Energy_ev	-37044.83664
PM7_Dipole_Debye	5.97657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.499
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	388.27
PM7_COSMO_Volue_cubic_ang	446.35
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	9.499
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-5.401
PM7_Electronigativity_ev	5.401
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	3.5591509272816007
OPENEYE_Name	methyl 3-[(4~{S})-8-chloro-6-(2-fluorophenyl)-4~{H}-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
SMILES	c1ccc(c(c1)C2=NC(c3nccn3-c4c2cc(cc4)Cl)CCC(=O)OC)F
Canonical_SMILES	COC(=O)CC[C@@H]1N=C(c2c(n3c1ncc3)ccc(c2)Cl)c1ccccc1F
InChI	1/C21H17ClFN3O2/c1-28-19(27)9-7-17-21-24-10-11-26(21)18-8-6-13(22)12-15(18)20(25-17)14-4-2-3-5-16(14)23/h2-6,8,10-12,17H,7,9H2,1H3
InChI_3D	1S/C21H17ClFN3O2/c1-28-19(27)9-7-17-21-24-10-11-26(21)18-8-6-13(22)12-15(18)20(25-17)14-4-2-3-5-16(14)23/h2-6,8,10-12,17H,7,9H2,1H3/t17-/m0/s1
AuxInfo	1/0/N:19,1,2,3,5,6,21,4,20,8,9,7,14,10,11,13,18,12,17,16,15,28,27,22,23,24,25,26/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d8;d3;s7;s4d11;d5s10;s6d7;;s10s11;;s15;;s17;s18s20;s8d15;d16s18;s9s12s15;d17;s17s19;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;4.8977,1.4171,0;-.8675,1.5027,0;4.6723,.4428,0;2.9848,.8332,0;5.6209,4.2284,0;5.5135,3.2342,0;.8675,1.5027,0;3.2102,1.8075,0;4.1666,2.0994,0;0,2.0104,0;3.7158,.1509,0;4.0373,3.8967,0;2.3856,2.3732,0;4.1531,6.838,0;3.0489,4.0487,0;5.5105,7.9139,0;3.7851,5.9082,0;3.417,4.9784,0;4.7086,4.6379,0;2.3138,3.3706,0;4.5347,3.0292,0;3.532,7.6217,0;5.1424,6.9842,0;0,3.0104,0;3.4904,-.8234,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.3759,1.563,0;-1.3012,1.7514,0;5.0378,.1016,0;2.5066,.6872,0;6.0547,4.4772,0;5.8841,2.8986,0;2.6366,4.3315,0;5.9754,7.7299,0;5.0456,8.098,0;5.6945,8.3788,0;3.3202,6.0923,0;4.25,5.7242,0;3.8819,4.7944,0;2.9521,5.1625,0;
Duplicates	CHEMBL111633
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111633.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111633.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111633.sdf