CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109187_p0_t1 (9849)

Formula C₂₅H₂₃ClFN₄O₂

MW 465.94

InChIKey UANMLAPAUQRVHJ-PMRKYMHKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.8453

PSA 87.43

MR 135.057

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.91312

PM7_Total_Energy_ev -5441.39665

PM7_Electronic_Energy_ev -47447.63182

PM7_Dipole_Debye 7.98679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.48

PM7_LUMO_Energy_ev -4.738

PM7_COSMO_Area_square_ang 464.96

PM7_COSMO_Volue_cubic_ang 534.36

PM7_Electron_Affinity_ev 4.738

PM7_Ionization_Energy_ev 12.48

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -8.609

PM7_Electronigativity_ev 8.609

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 9.573092353397055

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

SMILES c1ccc(c(c1)C2=NC(C(=[NH+]Cc3ccncc3)Nc4c2cc(cc4)Cl)CCC(=O)OC)F

Canonical_SMILES COC(=O)CC[C@@H]1N=C(c2c(N/C/1=[NH]Cc1ccncc1)ccc(c2)Cl)c1ccccc1F

InChI 1/C25H22ClFN4O2/c1-33-23(32)9-8-22-25(29-15-16-10-12-28-13-11-16)31-21-7-6-17(26)14-19(21)24(30-22)18-4-2-3-5-20(18)27/h2-7,10-14,22H,8-9,15H2,1H3,(H,29,31)/p+1/fC25H23ClFN4O2/h29,31H/q+1

InChI_3D 1S/C25H23ClFN4O2/c1-33-23(32)9-8-22-25(29-15-16-10-12-28-13-11-16)31-21-7-6-17(26)14-19(21)24(30-22)18-4-2-3-5-20(18)27/h2-7,10-14,22,29,31H,8-9,15H2,1H3/b29-25-/t22-/m0/s1

AuxInfo 1/1/N:22,1,2,3,5,6,4,25,24,7,8,10,11,9,23,14,17,12,13,16,15,21,20,18,19,33,32,26,29,27,28,30,31/E:(10,11)(12,13)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d7;s8;d3;s9;s7d8;s4d13;d5s12;s6d9;s12s13;;;s19;;s14;s20;s21s24;s10d11;d18s21;s15s19;w19s23;d20;s20s22;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/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;1.3723,4.6398,0;2.7957,5.6318,0;.9648,-.2906,0;.7976,5.4645,0;2.221,6.4565,0;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;1.219,6.377,0;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;1.1606,4.1868,0;3.294,5.6735,0;1.081,-.7769,0;.2995,5.4206,0;2.4347,6.9085,0;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 CHEMBL109187_p0_t1;CHEMBL109187_p7_t0;CHEMBL109187_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109187_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109187_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109187_p0_t1.sdf

Formula	C₂₅H₂₃ClFN₄O₂
MW	465.94
InChIKey	UANMLAPAUQRVHJ-PMRKYMHKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.8453
PSA	87.43
MR	135.057
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.91312
PM7_Total_Energy_ev	-5441.39665
PM7_Electronic_Energy_ev	-47447.63182
PM7_Dipole_Debye	7.98679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.48
PM7_LUMO_Energy_ev	-4.738
PM7_COSMO_Area_square_ang	464.96
PM7_COSMO_Volue_cubic_ang	534.36
PM7_Electron_Affinity_ev	4.738
PM7_Ionization_Energy_ev	12.48
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-8.609
PM7_Electronigativity_ev	8.609
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	9.573092353397055
OPENEYE_Name	(~{Z})-[(3~{S})-7-chloro-5-(2-fluorophenyl)-3-(3-methoxy-3-oxo-propyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-(4-pyridylmethyl)ammonium
SMILES	c1ccc(c(c1)C2=NC(C(=[NH+]Cc3ccncc3)Nc4c2cc(cc4)Cl)CCC(=O)OC)F
Canonical_SMILES	COC(=O)CC[C@@H]1N=C(c2c(N/C/1=[NH]Cc1ccncc1)ccc(c2)Cl)c1ccccc1F
InChI	1/C25H22ClFN4O2/c1-33-23(32)9-8-22-25(29-15-16-10-12-28-13-11-16)31-21-7-6-17(26)14-19(21)24(30-22)18-4-2-3-5-20(18)27/h2-7,10-14,22H,8-9,15H2,1H3,(H,29,31)/p+1/fC25H23ClFN4O2/h29,31H/q+1
InChI_3D	1S/C25H23ClFN4O2/c1-33-23(32)9-8-22-25(29-15-16-10-12-28-13-11-16)31-21-7-6-17(26)14-19(21)24(30-22)18-4-2-3-5-20(18)27/h2-7,10-14,22,29,31H,8-9,15H2,1H3/b29-25-/t22-/m0/s1
AuxInfo	1/1/N:22,1,2,3,5,6,4,25,24,7,8,10,11,9,23,14,17,12,13,16,15,21,20,18,19,33,32,26,29,27,28,30,31/E:(10,11)(12,13)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d7;s8;d3;s9;s7d8;s4d13;d5s12;s6d9;s12s13;;;s19;;s14;s20;s21s24;s10d11;d18s21;s15s19;w19s23;d20;s20s22;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/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;1.3723,4.6398,0;2.7957,5.6318,0;.9648,-.2906,0;.7976,5.4645,0;2.221,6.4565,0;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;1.219,6.377,0;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;1.1606,4.1868,0;3.294,5.6735,0;1.081,-.7769,0;.2995,5.4206,0;2.4347,6.9085,0;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	CHEMBL109187_p0_t1;CHEMBL109187_p7_t0;CHEMBL109187_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109187_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109187_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109187_p0_t1.sdf