CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190522_s0_t0 (2532757)

Formula C₂₅H₂₄F₃N₅O

MW 467.5

InChIKey ZKSREKOUHITZNN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.03

logP 5.4337

PSA 58.97

MR 123.027

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.93767

PM7_Total_Energy_ev -6014.61456

PM7_Electronic_Energy_ev -52367.2221

PM7_Dipole_Debye 6.70064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 429.8

PM7_COSMO_Volue_cubic_ang 558.62

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -4.9595

PM7_Electronigativity_ev 4.9595

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 2.9752800592718036

OPENEYE_Name (1~{R})-~{N}-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-~{N}-methyl-1-[1-(o-tolyl)-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl]-1-phenyl-methanamine

SMILES c1ccc(cc1)C(c2[n-]nn[n+]2c3ccccc3C)N(C)Cc4cc(ccc4OC)C(F)(F)F

Canonical_SMILES COc1ccc(cc1CN([C@@H](c1[nH]nnn1c1ccccc1C)c1ccccc1)C)C(F)(F)F

InChI 1/C25H24F3N5O/c1-17-9-7-8-12-21(17)33-24(29-30-31-33)23(18-10-5-4-6-11-18)32(2)16-19-15-20(25(26,27)28)13-14-22(19)34-3/h4-15,23H,16H2,1-3H3

InChI_3D 1S/C25H25F3N5O/c1-17-9-7-8-12-21(17)33-24(29-30-31-33)23(18-10-5-4-6-11-18)32(2)16-19-15-20(25(26,27)28)13-14-22(19)34-3/h4-15,23H,16H2,1-3H3,(H,29,30,31)/t23-/m1/s1

AuxInfo 1/1/N:20,21,22,1,2,3,4,5,8,6,7,10,9,11,12,23,15,13,16,14,17,18,24,19,25,32,33,34,26,27,28,30,29,31/E:(5,6)(10,11)(26,27,28)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;;d6s7;s9d12;d8;s12;d10s15;s11d16;;s15;;;s16;s13s19;s14;s19;s26;d27;s17d19s28;s21s23s24;s18s22;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:-5.2414,1.7005,0;-5.0359,.7218,0;-4.5005,2.3721,0;.8027,3.6013,0;-.064,3.1025,0;-4.0798,.4116,0;-3.5444,2.0619,0;1.671,3.1051,0;1.2168,-3.9375,0;-.0625,2.0973,0;.2343,-4.1498,0;.8503,-2.2417,0;-3.3292,1.0801,0;1.5198,-2.9845,0;1.6725,2.0999,0;-.1322,-2.454,0;.8058,1.5909,0;-.4452,-3.4091,0;;2.5408,1.6038,0;-2.9512,-.6195,0;-2.4615,-4.7309,0;-1.3037,-1.154,0;-1.6646,.5401,0;2.4973,-2.7733,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.9732,-.4111,0;-2.1557,-3.7788,0;2.2861,-1.7958,0;2.7085,-3.7507,0;3.4747,-2.5621,0;-5.717,1.8548,0;-5.4079,.3876,0;-4.6054,2.861,0;.8019,4.1013,0;-.4971,3.3524,0;-3.9771,-.0777,0;-3.1739,2.3978,0;2.1032,3.3564,0;1.5532,-4.3075,0;-.4959,1.8479,0;.0828,-4.6263,0;1.0039,-1.7658,0;2.2927,1.1697,0;2.7888,2.0379,0;2.9749,1.3558,0;-2.8471,-1.1085,0;-3.0554,-.1304,0;-3.4403,-.7236,0;-1.9855,-4.8838,0;-2.9376,-4.578,0;-2.6144,-5.2069,0;-1.6752,-1.4887,0;-.9323,-.8193,0;-1.5103,1.0156,0;

Duplicates CHEMBL5190522_s0_t0;CHEMBL5190522_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190522_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190522_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190522_s0_t0.sdf

Formula	C₂₅H₂₄F₃N₅O
MW	467.5
InChIKey	ZKSREKOUHITZNN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.03
logP	5.4337
PSA	58.97
MR	123.027
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.93767
PM7_Total_Energy_ev	-6014.61456
PM7_Electronic_Energy_ev	-52367.2221
PM7_Dipole_Debye	6.70064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	429.8
PM7_COSMO_Volue_cubic_ang	558.62
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-4.9595
PM7_Electronigativity_ev	4.9595
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	2.9752800592718036
OPENEYE_Name	(1~{R})-~{N}-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-~{N}-methyl-1-[1-(o-tolyl)-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl]-1-phenyl-methanamine
SMILES	c1ccc(cc1)C(c2[n-]nn[n+]2c3ccccc3C)N(C)Cc4cc(ccc4OC)C(F)(F)F
Canonical_SMILES	COc1ccc(cc1CN([C@@H](c1[nH]nnn1c1ccccc1C)c1ccccc1)C)C(F)(F)F
InChI	1/C25H24F3N5O/c1-17-9-7-8-12-21(17)33-24(29-30-31-33)23(18-10-5-4-6-11-18)32(2)16-19-15-20(25(26,27)28)13-14-22(19)34-3/h4-15,23H,16H2,1-3H3
InChI_3D	1S/C25H25F3N5O/c1-17-9-7-8-12-21(17)33-24(29-30-31-33)23(18-10-5-4-6-11-18)32(2)16-19-15-20(25(26,27)28)13-14-22(19)34-3/h4-15,23H,16H2,1-3H3,(H,29,30,31)/t23-/m1/s1
AuxInfo	1/1/N:20,21,22,1,2,3,4,5,8,6,7,10,9,11,12,23,15,13,16,14,17,18,24,19,25,32,33,34,26,27,28,30,29,31/E:(5,6)(10,11)(26,27,28)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;;d6s7;s9d12;d8;s12;d10s15;s11d16;;s15;;;s16;s13s19;s14;s19;s26;d27;s17d19s28;s21s23s24;s18s22;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:-5.2414,1.7005,0;-5.0359,.7218,0;-4.5005,2.3721,0;.8027,3.6013,0;-.064,3.1025,0;-4.0798,.4116,0;-3.5444,2.0619,0;1.671,3.1051,0;1.2168,-3.9375,0;-.0625,2.0973,0;.2343,-4.1498,0;.8503,-2.2417,0;-3.3292,1.0801,0;1.5198,-2.9845,0;1.6725,2.0999,0;-.1322,-2.454,0;.8058,1.5909,0;-.4452,-3.4091,0;;2.5408,1.6038,0;-2.9512,-.6195,0;-2.4615,-4.7309,0;-1.3037,-1.154,0;-1.6646,.5401,0;2.4973,-2.7733,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.9732,-.4111,0;-2.1557,-3.7788,0;2.2861,-1.7958,0;2.7085,-3.7507,0;3.4747,-2.5621,0;-5.717,1.8548,0;-5.4079,.3876,0;-4.6054,2.861,0;.8019,4.1013,0;-.4971,3.3524,0;-3.9771,-.0777,0;-3.1739,2.3978,0;2.1032,3.3564,0;1.5532,-4.3075,0;-.4959,1.8479,0;.0828,-4.6263,0;1.0039,-1.7658,0;2.2927,1.1697,0;2.7888,2.0379,0;2.9749,1.3558,0;-2.8471,-1.1085,0;-3.0554,-.1304,0;-3.4403,-.7236,0;-1.9855,-4.8838,0;-2.9376,-4.578,0;-2.6144,-5.2069,0;-1.6752,-1.4887,0;-.9323,-.8193,0;-1.5103,1.0156,0;
Duplicates	CHEMBL5190522_s0_t0;CHEMBL5190522_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190522_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190522_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190522_s0_t0.sdf