CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109694_p0_t1 (10434)

Formula C₂₆H₂₄ClFN₃O₂

MW 464.95

InChIKey ZSYGEXDWGPENEH-CGKAGCHXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

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 1

XLogP3 0

XLogP 5.3

logP 5.4503

PSA 74.54

MR 137.262

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.36122

PM7_Total_Energy_ev -5391.83187

PM7_Electronic_Energy_ev -47347.81938

PM7_Dipole_Debye 7.93023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.415

PM7_LUMO_Energy_ev -4.596

PM7_COSMO_Area_square_ang 468.87

PM7_COSMO_Volue_cubic_ang 539.46

PM7_Electron_Affinity_ev 4.596

PM7_Ionization_Energy_ev 12.415

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -8.5055

PM7_Electronigativity_ev 8.5055

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 9.2522739800486

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

SMILES c1ccc(cc1)C[NH+]=C2C(N=C(c3cc(ccc3N2)Cl)c4ccccc4F)CCC(=O)OC

Canonical_SMILES COC(=O)CC[C@@H]1N=C(c2c(N/C/1=[NH]Cc1ccccc1)ccc(c2)Cl)c1ccccc1F

InChI 1/C26H23ClFN3O2/c1-33-24(32)14-13-23-26(29-16-17-7-3-2-4-8-17)31-22-12-11-18(27)15-20(22)25(30-23)19-9-5-6-10-21(19)28/h2-12,15,23H,13-14,16H2,1H3,(H,29,31)/p+1/fC26H24ClFN3O2/h29,31H/q+1

InChI_3D 1S/C26H24ClFN3O2/c1-33-24(32)14-13-23-26(29-16-17-7-3-2-4-8-17)31-22-12-11-18(27)15-20(22)25(30-23)19-9-5-6-10-21(19)28/h2-12,15,23,29,31H,13-14,16H2,1H3/b29-26-/t23-/m0/s1

AuxInfo 1/1/N:23,1,3,4,2,5,7,8,6,10,11,9,26,25,12,24,15,18,13,14,17,16,22,21,19,20,33,32,29,27,28,30,31/E:(3,4)(7,8)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;;d6;s12;d7s8;s9d14;d10s13;s11d12;s13s14;;;s20;;s15;s21;s22s25;d19s22;s16s20;w20s24;d21;s21s23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;/rC:1.219,6.377,0;1.766,-3.2838,0;2.2152,6.4648,0;.7917,5.4729,0;2.6346,-3.7793,0;1.755,-2.2838,0;2.7899,5.6401,0;1.3664,4.6482,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;2.3684,4.7276,0;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;6.3788,-1.7612,0;2.9402,3.9072,0;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;.9331,6.7872,0;1.335,-3.5372,0;2.4268,6.9178,0;.2935,5.4311,0;2.6379,-4.2793,0;1.3196,-2.0379,0;3.288,5.6841,0;1.1528,4.1961,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;6.664,-2.1719,0;6.0937,-1.3505,0;5.9681,-2.0463,0;3.3504,4.1931,0;2.53,3.6213,0;6.4254,.6842,0;5.9993,-.2204,0;5.0946,.2058,0;5.5208,1.1104,0;1.8587,2.6229,0;4.0101,3.1292,0;

Duplicates CHEMBL109694_p0_t1;CHEMBL109694_p7_t0;CHEMBL109694_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109694_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109694_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109694_p0_t1.sdf

Formula	C₂₆H₂₄ClFN₃O₂
MW	464.95
InChIKey	ZSYGEXDWGPENEH-CGKAGCHXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
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	1
XLogP3	0
XLogP	5.3
logP	5.4503
PSA	74.54
MR	137.262
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.36122
PM7_Total_Energy_ev	-5391.83187
PM7_Electronic_Energy_ev	-47347.81938
PM7_Dipole_Debye	7.93023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.415
PM7_LUMO_Energy_ev	-4.596
PM7_COSMO_Area_square_ang	468.87
PM7_COSMO_Volue_cubic_ang	539.46
PM7_Electron_Affinity_ev	4.596
PM7_Ionization_Energy_ev	12.415
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-8.5055
PM7_Electronigativity_ev	8.5055
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	9.2522739800486
OPENEYE_Name	(~{Z})-benzyl-[(3~{S})-7-chloro-5-(2-fluorophenyl)-3-(3-methoxy-3-oxo-propyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]ammonium
SMILES	c1ccc(cc1)C[NH+]=C2C(N=C(c3cc(ccc3N2)Cl)c4ccccc4F)CCC(=O)OC
Canonical_SMILES	COC(=O)CC[C@@H]1N=C(c2c(N/C/1=[NH]Cc1ccccc1)ccc(c2)Cl)c1ccccc1F
InChI	1/C26H23ClFN3O2/c1-33-24(32)14-13-23-26(29-16-17-7-3-2-4-8-17)31-22-12-11-18(27)15-20(22)25(30-23)19-9-5-6-10-21(19)28/h2-12,15,23H,13-14,16H2,1H3,(H,29,31)/p+1/fC26H24ClFN3O2/h29,31H/q+1
InChI_3D	1S/C26H24ClFN3O2/c1-33-24(32)14-13-23-26(29-16-17-7-3-2-4-8-17)31-22-12-11-18(27)15-20(22)25(30-23)19-9-5-6-10-21(19)28/h2-12,15,23,29,31H,13-14,16H2,1H3/b29-26-/t23-/m0/s1
AuxInfo	1/1/N:23,1,3,4,2,5,7,8,6,10,11,9,26,25,12,24,15,18,13,14,17,16,22,21,19,20,33,32,29,27,28,30,31/E:(3,4)(7,8)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;;d6;s12;d7s8;s9d14;d10s13;s11d12;s13s14;;;s20;;s15;s21;s22s25;d19s22;s16s20;w20s24;d21;s21s23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;/rC:1.219,6.377,0;1.766,-3.2838,0;2.2152,6.4648,0;.7917,5.4729,0;2.6346,-3.7793,0;1.755,-2.2838,0;2.7899,5.6401,0;1.3664,4.6482,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;2.3684,4.7276,0;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;6.3788,-1.7612,0;2.9402,3.9072,0;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;.9331,6.7872,0;1.335,-3.5372,0;2.4268,6.9178,0;.2935,5.4311,0;2.6379,-4.2793,0;1.3196,-2.0379,0;3.288,5.6841,0;1.1528,4.1961,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;6.664,-2.1719,0;6.0937,-1.3505,0;5.9681,-2.0463,0;3.3504,4.1931,0;2.53,3.6213,0;6.4254,.6842,0;5.9993,-.2204,0;5.0946,.2058,0;5.5208,1.1104,0;1.8587,2.6229,0;4.0101,3.1292,0;
Duplicates	CHEMBL109694_p0_t1;CHEMBL109694_p7_t0;CHEMBL109694_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109694_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109694_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109694_p0_t1.sdf