CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194951_p7 (2537611)

Formula C₂₄H₂₆FN₄O

MW 405.5

InChIKey DYIVUJLXROIJGY-MOKRKWPPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.4864

PSA 42.57

MR 123.891

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.8628

PM7_Total_Energy_ev -4797.2655

PM7_Electronic_Energy_ev -40836.93122

PM7_Dipole_Debye 15.47593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.413

PM7_LUMO_Energy_ev -3.944

PM7_COSMO_Area_square_ang 415.24

PM7_COSMO_Volue_cubic_ang 494

PM7_Electron_Affinity_ev 3.944

PM7_Ionization_Energy_ev 11.413

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -7.6785

PM7_Electronigativity_ev 7.6785

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 7.893876322131477

OPENEYE_Name (11~{R})-11-[(4-fluorophenyl)methyl]-5-(o-tolylmethyl)-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one

SMILES c1ccc(c(c1)C)CN2c3nc(=O)c4c(n3CC2)CC[NH+](C4)Cc5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)C[N@H+]1CCc2c(C1)c(=O)nc1n2CCN1Cc1ccccc1C

InChI 1/C24H25FN4O/c1-17-4-2-3-5-19(17)15-28-12-13-29-22-10-11-27(14-18-6-8-20(25)9-7-18)16-21(22)23(30)26-24(28)29/h2-9H,10-16H2,1H3/p+1/fC24H26FN4O/h27H/q+1

InChI_3D 1S/C24H25FN4O/c1-17-4-2-3-5-19(17)15-28-12-13-29-22-10-11-27(14-18-6-8-20(25)9-7-18)16-21(22)23(30)26-24(28)29/h2-9H,10-16H2,1H3/p+1

AuxInfo 1/1/N:22,1,2,3,4,5,6,7,8,18,19,21,20,23,24,17,10,9,11,12,13,14,15,16,30,25,28,27,26,29/E:(6,7)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;;d13;s13;;s13;s14;s18;;s20;s10;s9;s11;s15d16;s14s16s20;s16s21s24;s17s19s23;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;/rC:8.144,.8307,0;7.4745,.0878,0;7.8409,1.7837,0;6.492,.3001,0;-.2892,-3.3489,0;-1.9207,-2.7586,0;-.6312,-4.2941,0;-2.2627,-3.7038,0;-.9357,-2.5859,0;6.8583,1.9959,0;6.1789,1.2552,0;-1.6197,-4.4764,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.5553,2.9489,0;-.5954,-1.6456,0;5.2015,1.4663,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-1.9599,-5.4167,0;8.6327,.7251,0;7.6281,-.388,0;8.1772,2.1537,0;6.1573,-.0714,0;.2029,-3.2604,0;-2.2422,-2.3757,0;-.3079,-4.6756,0;-2.7552,-3.7901,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;6.0788,2.7974,0;7.0318,3.1004,0;6.4038,3.4254,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;5.0959,.9776,0;5.307,1.9551,0;-.4925,.0864,0;

Duplicates CHEMBL5194951_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194951_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194951_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194951_p7.sdf

Formula	C₂₄H₂₆FN₄O
MW	405.5
InChIKey	DYIVUJLXROIJGY-MOKRKWPPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.4864
PSA	42.57
MR	123.891
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.8628
PM7_Total_Energy_ev	-4797.2655
PM7_Electronic_Energy_ev	-40836.93122
PM7_Dipole_Debye	15.47593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.413
PM7_LUMO_Energy_ev	-3.944
PM7_COSMO_Area_square_ang	415.24
PM7_COSMO_Volue_cubic_ang	494
PM7_Electron_Affinity_ev	3.944
PM7_Ionization_Energy_ev	11.413
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-7.6785
PM7_Electronigativity_ev	7.6785
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	7.893876322131477
OPENEYE_Name	(11~{R})-11-[(4-fluorophenyl)methyl]-5-(o-tolylmethyl)-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(c(c1)C)CN2c3nc(=O)c4c(n3CC2)CC[NH+](C4)Cc5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)C[N@H+]1CCc2c(C1)c(=O)nc1n2CCN1Cc1ccccc1C
InChI	1/C24H25FN4O/c1-17-4-2-3-5-19(17)15-28-12-13-29-22-10-11-27(14-18-6-8-20(25)9-7-18)16-21(22)23(30)26-24(28)29/h2-9H,10-16H2,1H3/p+1/fC24H26FN4O/h27H/q+1
InChI_3D	1S/C24H25FN4O/c1-17-4-2-3-5-19(17)15-28-12-13-29-22-10-11-27(14-18-6-8-20(25)9-7-18)16-21(22)23(30)26-24(28)29/h2-9H,10-16H2,1H3/p+1
AuxInfo	1/1/N:22,1,2,3,4,5,6,7,8,18,19,21,20,23,24,17,10,9,11,12,13,14,15,16,30,25,28,27,26,29/E:(6,7)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;;d13;s13;;s13;s14;s18;;s20;s10;s9;s11;s15d16;s14s16s20;s16s21s24;s17s19s23;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;/rC:8.144,.8307,0;7.4745,.0878,0;7.8409,1.7837,0;6.492,.3001,0;-.2892,-3.3489,0;-1.9207,-2.7586,0;-.6312,-4.2941,0;-2.2627,-3.7038,0;-.9357,-2.5859,0;6.8583,1.9959,0;6.1789,1.2552,0;-1.6197,-4.4764,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.5553,2.9489,0;-.5954,-1.6456,0;5.2015,1.4663,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-1.9599,-5.4167,0;8.6327,.7251,0;7.6281,-.388,0;8.1772,2.1537,0;6.1573,-.0714,0;.2029,-3.2604,0;-2.2422,-2.3757,0;-.3079,-4.6756,0;-2.7552,-3.7901,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;6.0788,2.7974,0;7.0318,3.1004,0;6.4038,3.4254,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;5.0959,.9776,0;5.307,1.9551,0;-.4925,.0864,0;
Duplicates	CHEMBL5194951_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194951_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194951_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194951_p7.sdf