CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109507_p0_t1 (10213)

Formula C₂₀H₂₀ClFN₃O₂

MW 388.85

InChIKey GBLHSUPBJDLBCT-CTEKJJMGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.8799

PSA 74.54

MR 112.775

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.80766

PM7_Total_Energy_ev -4601.06514

PM7_Electronic_Energy_ev -36480.70597

PM7_Dipole_Debye 11.02799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.503

PM7_LUMO_Energy_ev -4.812

PM7_COSMO_Area_square_ang 391.44

PM7_COSMO_Volue_cubic_ang 445.2

PM7_Electron_Affinity_ev 4.812

PM7_Ionization_Energy_ev 12.503

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -8.6575

PM7_Electronigativity_ev 8.6575

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 9.74545654011182

OPENEYE_Name (~{Z})-[(3~{S})-7-chloro-5-(2-fluorophenyl)-3-(3-methoxy-3-oxo-propyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-methyl-ammonium

SMILES c1ccc(c(c1)C2=NC(C(=[NH+]C)Nc3c2cc(cc3)Cl)CCC(=O)OC)F

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

InChI 1/C20H19ClFN3O2/c1-23-20-17(9-10-18(26)27-2)24-19(13-5-3-4-6-15(13)22)14-11-12(21)7-8-16(14)25-20/h3-8,11,17H,9-10H2,1-2H3,(H,23,25)/p+1/fC20H20ClFN3O2/h23,25H/q+1

InChI_3D 1S/C20H20ClFN3O2/c1-23-20-17(9-10-18(26)27-2)24-19(13-5-3-4-6-15(13)22)14-11-12(21)7-8-16(14)25-20/h3-8,11,17,23,25H,9-10H2,1-2H3/b23-20-/t17-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,5,6,4,20,19,7,12,8,9,11,10,16,15,13,14,27,26,23,21,22,24,25/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNN+OOFClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14;;;s15;s16s19;d13s16;s10s14;w14s17;d15;s15s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s23;/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;7.117,-.1943,0;3.7246,1.4039,0;4.5083,3.1717,0;6.3788,-1.7612,0;6.2124,.2319,0;5.3077,.6581,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;7.9384,.3761,0;7.2002,-1.1908,0;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;4.4659,3.6699,0;5.0065,3.2142,0;4.5508,2.6735,0;6.664,-2.1719,0;6.0937,-1.3505,0;5.9681,-2.0463,0;6.4254,.6842,0;5.9993,-.2204,0;5.0946,.2058,0;5.5208,1.1104,0;1.8587,2.6229,0;3.2261,3.497,0;

Duplicates CHEMBL109507_p0_t1;CHEMBL109507_p7_t0;CHEMBL109507_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109507_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109507_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109507_p0_t1.sdf

Formula	C₂₀H₂₀ClFN₃O₂
MW	388.85
InChIKey	GBLHSUPBJDLBCT-CTEKJJMGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.8799
PSA	74.54
MR	112.775
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.80766
PM7_Total_Energy_ev	-4601.06514
PM7_Electronic_Energy_ev	-36480.70597
PM7_Dipole_Debye	11.02799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.503
PM7_LUMO_Energy_ev	-4.812
PM7_COSMO_Area_square_ang	391.44
PM7_COSMO_Volue_cubic_ang	445.2
PM7_Electron_Affinity_ev	4.812
PM7_Ionization_Energy_ev	12.503
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-8.6575
PM7_Electronigativity_ev	8.6575
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	9.74545654011182
OPENEYE_Name	(~{Z})-[(3~{S})-7-chloro-5-(2-fluorophenyl)-3-(3-methoxy-3-oxo-propyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-methyl-ammonium
SMILES	c1ccc(c(c1)C2=NC(C(=[NH+]C)Nc3c2cc(cc3)Cl)CCC(=O)OC)F
Canonical_SMILES	COC(=O)CC[C@@H]1N=C(c2c(N/C/1=[NH]C)ccc(c2)Cl)c1ccccc1F
InChI	1/C20H19ClFN3O2/c1-23-20-17(9-10-18(26)27-2)24-19(13-5-3-4-6-15(13)22)14-11-12(21)7-8-16(14)25-20/h3-8,11,17H,9-10H2,1-2H3,(H,23,25)/p+1/fC20H20ClFN3O2/h23,25H/q+1
InChI_3D	1S/C20H20ClFN3O2/c1-23-20-17(9-10-18(26)27-2)24-19(13-5-3-4-6-15(13)22)14-11-12(21)7-8-16(14)25-20/h3-8,11,17,23,25H,9-10H2,1-2H3/b23-20-/t17-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,5,6,4,20,19,7,12,8,9,11,10,16,15,13,14,27,26,23,21,22,24,25/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNN+OOFClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14;;;s15;s16s19;d13s16;s10s14;w14s17;d15;s15s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s23;/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;7.117,-.1943,0;3.7246,1.4039,0;4.5083,3.1717,0;6.3788,-1.7612,0;6.2124,.2319,0;5.3077,.6581,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;7.9384,.3761,0;7.2002,-1.1908,0;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;4.4659,3.6699,0;5.0065,3.2142,0;4.5508,2.6735,0;6.664,-2.1719,0;6.0937,-1.3505,0;5.9681,-2.0463,0;6.4254,.6842,0;5.9993,-.2204,0;5.0946,.2058,0;5.5208,1.1104,0;1.8587,2.6229,0;3.2261,3.497,0;
Duplicates	CHEMBL109507_p0_t1;CHEMBL109507_p7_t0;CHEMBL109507_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109507_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109507_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109507_p0_t1.sdf