CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107782 (8329)

Formula C₁₉H₁₆BrFN₂O₃

MW 419.25

InChIKey SUWPUSKBBVPKJI-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.2731

PSA 67.76

MR 106.211

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.92408

PM7_Total_Energy_ev -4495.65193

PM7_Electronic_Energy_ev -33605.03682

PM7_Dipole_Debye 5.03664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev -1.126

PM7_COSMO_Area_square_ang 373.03

PM7_COSMO_Volue_cubic_ang 425.51

PM7_Electron_Affinity_ev 1.126

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -5.275

PM7_Electronigativity_ev 5.275

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 3.3532929621595566

OPENEYE_Name methyl 3-[(3~{S})-7-bromo-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate

SMILES c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Br)CCC(=O)OC)F

Canonical_SMILES COC(=O)CC[C@@H]1N=C(c2c(NC1=O)ccc(c2)Br)c1ccccc1F

InChI 1/C19H16BrFN2O3/c1-26-17(24)9-8-16-19(25)23-15-7-6-11(20)10-13(15)18(22-16)12-4-2-3-5-14(12)21/h2-7,10,16H,8-9H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C19H16BrFN2O3/c1-26-17(24)9-8-16-19(25)23-15-7-6-11(20)10-13(15)18(22-16)12-4-2-3-5-14(12)21/h2-7,10,16H,8-9H2,1H3,(H,23,25)/t16-/m0/s1

AuxInfo 1/1/N:17,1,2,3,5,6,4,19,18,7,12,8,9,11,10,16,15,13,14,26,25,20,21,23,22,24/F:m/rA:42cCCCCCCCCCCCCCCCCCCCNNOOOFBrHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14;;s15;s16s18;d13s16;s10s14;d14;d15;s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;3.4989,-2.2646,0;;2.6022,-.0243,0;3.0873,2.1814,0;6.4385,.1254,0;3.7246,1.4039,0;7.1767,1.6922,0;5.5339,.5515,0;4.6292,.9777,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;6.5218,-.8712,0;7.2599,.6957,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;7.6749,1.7339,0;6.6784,1.6506,0;7.1351,2.1905,0;5.3208,.0992,0;5.747,1.0039,0;4.8423,1.43,0;4.4161,.5254,0;1.8587,2.6229,0;

Duplicates CHEMBL107782

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107782.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107782.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107782.sdf

Formula	C₁₉H₁₆BrFN₂O₃
MW	419.25
InChIKey	SUWPUSKBBVPKJI-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.2731
PSA	67.76
MR	106.211
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.92408
PM7_Total_Energy_ev	-4495.65193
PM7_Electronic_Energy_ev	-33605.03682
PM7_Dipole_Debye	5.03664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	-1.126
PM7_COSMO_Area_square_ang	373.03
PM7_COSMO_Volue_cubic_ang	425.51
PM7_Electron_Affinity_ev	1.126
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-5.275
PM7_Electronigativity_ev	5.275
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	3.3532929621595566
OPENEYE_Name	methyl 3-[(3~{S})-7-bromo-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate
SMILES	c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Br)CCC(=O)OC)F
Canonical_SMILES	COC(=O)CC[C@@H]1N=C(c2c(NC1=O)ccc(c2)Br)c1ccccc1F
InChI	1/C19H16BrFN2O3/c1-26-17(24)9-8-16-19(25)23-15-7-6-11(20)10-13(15)18(22-16)12-4-2-3-5-14(12)21/h2-7,10,16H,8-9H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C19H16BrFN2O3/c1-26-17(24)9-8-16-19(25)23-15-7-6-11(20)10-13(15)18(22-16)12-4-2-3-5-14(12)21/h2-7,10,16H,8-9H2,1H3,(H,23,25)/t16-/m0/s1
AuxInfo	1/1/N:17,1,2,3,5,6,4,19,18,7,12,8,9,11,10,16,15,13,14,26,25,20,21,23,22,24/F:m/rA:42cCCCCCCCCCCCCCCCCCCCNNOOOFBrHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14;;s15;s16s18;d13s16;s10s14;d14;d15;s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;3.4989,-2.2646,0;;2.6022,-.0243,0;3.0873,2.1814,0;6.4385,.1254,0;3.7246,1.4039,0;7.1767,1.6922,0;5.5339,.5515,0;4.6292,.9777,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;6.5218,-.8712,0;7.2599,.6957,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;7.6749,1.7339,0;6.6784,1.6506,0;7.1351,2.1905,0;5.3208,.0992,0;5.747,1.0039,0;4.8423,1.43,0;4.4161,.5254,0;1.8587,2.6229,0;
Duplicates	CHEMBL107782
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107782.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107782.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107782.sdf