CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110953_p0_t1 (11861)

Formula C₂₃H₂₆ClFN₃O₂

MW 430.93

InChIKey LABJSQIPPYBZHJ-FRTRVHEPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 7

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 4.76

logP 4.9061

PSA 74.54

MR 127.196

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.81264

PM7_Total_Energy_ev -5051.10942

PM7_Electronic_Energy_ev -43628.22668

PM7_Dipole_Debye 9.48223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.442

PM7_LUMO_Energy_ev -4.65

PM7_COSMO_Area_square_ang 441.16

PM7_COSMO_Volue_cubic_ang 510.98

PM7_Electron_Affinity_ev 4.65

PM7_Ionization_Energy_ev 12.442

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -8.546

PM7_Electronigativity_ev 8.546

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 9.372961498973305

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

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

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

InChI 1/C23H25ClFN3O2/c1-14(2)13-26-23-20(10-11-21(29)30-3)27-22(16-6-4-5-7-18(16)25)17-12-15(24)8-9-19(17)28-23/h4-9,12,14,20H,10-11,13H2,1-3H3,(H,26,28)/p+1/fC23H26ClFN3O2/h26,28H/q+1

InChI_3D 1S/C23H26ClFN3O2/c1-14(2)13-26-23-20(10-11-21(29)30-3)27-22(16-6-4-5-7-18(16)25)17-12-15(24)8-9-19(17)28-23/h4-9,12,14,20,26,28H,10-11,13H2,1-3H3/b26-23-/t20-/m0/s1

AuxInfo 1/1/N:17,18,19,1,2,3,5,6,4,21,20,7,22,23,12,8,9,11,10,16,15,13,14,30,29,26,24,25,27,28/E:(1,2)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14;;;;s15;s16s20;;s17s18s22;d13s16;s10s14;w14s22;d15;s15s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;/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;1.548,4.1559,0;1.7967,5.5481,0;6.3788,-1.7612,0;6.2124,.2319,0;5.3077,.6581,0;2.9402,3.9072,0;2.3684,4.7276,0;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;1.8339,3.7457,0;1.2621,4.5661,0;1.1378,3.87,0;1.3865,5.2622,0;1.5108,5.9583,0;2.2069,5.8339,0;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;2.53,3.6213,0;3.3504,4.1931,0;2.7787,5.0135,0;1.8587,2.6229,0;4.0101,3.1292,0;

Duplicates CHEMBL110953_p0_t1;CHEMBL110953_p7_t0;CHEMBL110953_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110953_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110953_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110953_p0_t1.sdf

Formula	C₂₃H₂₆ClFN₃O₂
MW	430.93
InChIKey	LABJSQIPPYBZHJ-FRTRVHEPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	7
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	4.76
logP	4.9061
PSA	74.54
MR	127.196
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.81264
PM7_Total_Energy_ev	-5051.10942
PM7_Electronic_Energy_ev	-43628.22668
PM7_Dipole_Debye	9.48223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.442
PM7_LUMO_Energy_ev	-4.65
PM7_COSMO_Area_square_ang	441.16
PM7_COSMO_Volue_cubic_ang	510.98
PM7_Electron_Affinity_ev	4.65
PM7_Ionization_Energy_ev	12.442
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-8.546
PM7_Electronigativity_ev	8.546
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	9.372961498973305
OPENEYE_Name	(~{Z})-[(3~{S})-7-chloro-5-(2-fluorophenyl)-3-(3-methoxy-3-oxo-propyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-isobutyl-ammonium
SMILES	c1ccc(c(c1)C2=NC(C(=[NH+]CC(C)C)Nc3c2cc(cc3)Cl)CCC(=O)OC)F
Canonical_SMILES	COC(=O)CC[C@@H]1N=C(c2c(N/C/1=[NH]CC(C)C)ccc(c2)Cl)c1ccccc1F
InChI	1/C23H25ClFN3O2/c1-14(2)13-26-23-20(10-11-21(29)30-3)27-22(16-6-4-5-7-18(16)25)17-12-15(24)8-9-19(17)28-23/h4-9,12,14,20H,10-11,13H2,1-3H3,(H,26,28)/p+1/fC23H26ClFN3O2/h26,28H/q+1
InChI_3D	1S/C23H26ClFN3O2/c1-14(2)13-26-23-20(10-11-21(29)30-3)27-22(16-6-4-5-7-18(16)25)17-12-15(24)8-9-19(17)28-23/h4-9,12,14,20,26,28H,10-11,13H2,1-3H3/b26-23-/t20-/m0/s1
AuxInfo	1/1/N:17,18,19,1,2,3,5,6,4,21,20,7,22,23,12,8,9,11,10,16,15,13,14,30,29,26,24,25,27,28/E:(1,2)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14;;;;s15;s16s20;;s17s18s22;d13s16;s10s14;w14s22;d15;s15s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;/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;1.548,4.1559,0;1.7967,5.5481,0;6.3788,-1.7612,0;6.2124,.2319,0;5.3077,.6581,0;2.9402,3.9072,0;2.3684,4.7276,0;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;1.8339,3.7457,0;1.2621,4.5661,0;1.1378,3.87,0;1.3865,5.2622,0;1.5108,5.9583,0;2.2069,5.8339,0;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;2.53,3.6213,0;3.3504,4.1931,0;2.7787,5.0135,0;1.8587,2.6229,0;4.0101,3.1292,0;
Duplicates	CHEMBL110953_p0_t1;CHEMBL110953_p7_t0;CHEMBL110953_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110953_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110953_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110953_p0_t1.sdf